苯甲胺,N,N-二甲基-N-[2-[2-[4-(1,1,3,3-四甲基丁基)苯氧基]乙氧基]乙基]- | 10172-60-8
苯甲胺,N,N-二甲基-N-[2-[2-[4-(1,1,3,3-四甲基丁基)苯氧基]乙氧基]乙基]-
Benzenemethanaminium,N,N-dimethyl-N-[2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]-
10172-60-8
C27H42NO2
412.627888202667
名称和标识符
InChIKey |
SIYLLGKDQZGJHK-UHFFFAOYSA-N |
Inchi |
InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1 |
SMILES |
CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2 |
别名信息
- 英文别名 -
- Benzenemethanaminium,N,N-dimethyl-N-[2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]-
- benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium
- QTL1_000012
- dimethyl-(phenylmethyl)-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]ammonium
- Spectrum5_000858
- 10172-60-8
- SCHEMBL122985
- Benzothonium
- Prestwick0_000708
- KBioGR_000656
- SIYLLGKDQZGJHK-UHFFFAOYSA-N
- NCI60_001693
- NS00010384
- KBio1_000775
- NCGC00016373-02
- Spectrum4_000248
- KBio2_003040
- Benzethonium ion
- NCGC00016373-03
- cid_8478
- SPBio_000208
- BENZETHONIUM [WHO-DD]
- BPBio1_000985
- KBioSS_000472
- DivK1c_000775
- DTXSID5046984
- Benzethonium cation
- NINDS_000775
- Spectrum_000072
- SPBio_002816
- NCGC00016373-05
- NCGC00016373-09
- AB00053793_12
- 2-(2-(4-diisobutylphenoxy)ethoxy)ethyl)dimethylbenzylammoniumchloride
- benzyl-dimethyl-[2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]ammonium
- BSPBio_001906
- KBio2_000472
- Q27166518
- Prestwick3_000708
- benzethonium
- CHEMBL221753
- AB00053793
- IDI1_000775
- NCGC00016373-07
- BztCl
- 1VU15B70BP
- CHEMBL1182210
- Prestwick1_000708
- NCGC00016373-04
- NCGC00016373-01
- AB00053793_13
- 498-77-1
- BENZENEMETHANAMINIUM, N,N-DIMETHYL-N-(2-(2-(4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOXY)ETHOXY)ETHYL)-
- CHEBI:94725
- Spectrum3_000313
- N-benzyl-N,N-dimethyl-2-(2-(4-(2,4,4-trimethylpentan-2-yl)phenoxy)ethoxy)ethanaminium
- Benzenemethanaminium, N,N-dimethyl-N-(2-(2-(4-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethyl)
- Prestwick2_000708
- DB11125
- Solamine
- benzethonium hydroxide
- BENZOTHONIUM [VANDF]
- BSPBio_000895
- KBio3_001406
- SBI-0051292.P003
- benzethonium hydrochloride
- CAS-121-54-0
- Benzyldimethyl(2-(2-(p-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethyl)ammonium
- A19421
- Spectrum2_000134
- AKOS022098568
- BRD-K72723676-003-10-3
- Ammonium, benzyldimethyl(2-(2-(p-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethyl)-
- KBio2_005608
- UNII-1VU15B70BP
- BDBM50203812
物化性质
实验特性
计算特性
精确分子量 |
412.321555g/mol |
氢键供体数量 |
0 |
氢键受体数量 |
2 |
可旋转化学键数量 |
12 |
同位素质量 |
412.321555g/mol |
重原子数量 |
30 |
复杂度 |
466 |
同位素原子数量 |
0 |
确定原子立构中心数量 |
0 |
不确定原子立构中心数量 |
0 |
确定化学键立构中心数量 |
0 |
不确定化学键立构中心数量 |
0 |
共价键单元数量 |
1 |
疏水参数计算参考值(XlogP) |
6.7 |
拓扑分子极性表面积 |
18.5Ų |
分子量 |
412.6g/mol |
苯甲胺,N,N-二甲基-N-[2-[2-[4-(1,1,3,3-四甲基丁基)苯氧基]乙氧基]乙基]-推荐生产厂家