(2S)-1-(2-amino-3-hexylbenzimidazol-1-ium-1-yl)-3-(2-methoxyphenoxy)propan-2-ol

C23H32N3O3+ — CID 2068605

IUPAC(2S)-1-(2-amino-3-hexylbenzimidazol-1-ium-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
SMILESCCCCCCn1c(N)[n+](C[C@H](O)COc2ccccc2OC)c2ccccc21
InChIInChI=1S/C23H31N3O3/c1-3-4-5-10-15-25-19-11-6-7-12-20(19)26(23(25)24)16-18(27)17-29-22-14-9-8-13-21(22)28-2/h6-9,11-14,18,24,27H,3-5,10,15-17H2,1-2H3/p+1/t18-/m0/s1
InChIKeyOZAZFSGPXKTKCK-SFHVURJKSA-O
MW398.53 g/mol
LogP3.54
Rot. Bonds11

About (2S)-1-(2-amino-3-hexylbenzimidazol-1-ium-1-yl)-3-(2-methoxyphenoxy)propan-2-ol

(2S)-1-(2-amino-3-hexylbenzimidazol-1-ium-1-yl)-3-(2-methoxyphenoxy)propan-2-ol (PubChem CID 2068605) has the molecular formula C23H32N3O3+ and a molecular weight of 398.53 g/mol. Its IUPAC name is (2S)-1-(2-amino-3-hexylbenzimidazol-1-ium-1-yl)-3-(2-methoxyphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2-amino-3-hexylbenzimidazol-1-ium-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
PubChem CID2068605
Molecular FormulaC23H32N3O3+
Molecular Weight398.53 g/mol
Exact Mass398.24
IUPAC Name(2S)-1-(2-amino-3-hexylbenzimidazol-1-ium-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
SMILESCCCCCCn1c(N)[n+](C[C@H](O)COc2ccccc2OC)c2ccccc21
InChIInChI=1S/C23H31N3O3/c1-3-4-5-10-15-25-19-11-6-7-12-20(19)26(23(25)24)16-18(27)17-29-22-14-9-8-13-21(22)28-2/h6-9,11-14,18,24,27H,3-5,10,15-17H2,1-2H3/p+1/t18-/m0/s1
InChIKeyOZAZFSGPXKTKCK-SFHVURJKSA-O
XLogP3.54
TPSA73.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(2-amino-3-propylbenzimidazol-1-ium-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 7120955
1-(2-amino-3-pentylbenzimidazol-1-ium-1-yl)-3-(4-methoxyphenoxy)propan-2-ol chloride
CID 44662233
1-(2-amino-3-pentylbenzimidazol-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 4161435
1-(2-amino-3-hexylbenzimidazol-1-ium-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol chloride
CID 44661521
(2S)-1-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]-3-(2-methoxyphenoxy)propan-2-ol
CID 6965426
2-(2-amino-3-hexadecylbenzimidazol-1-ium-1-yl)-1-(3,4-dimethoxyphenyl)ethanol chloride
CID 44656921
(2R)-1-[2-amino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-ium-1-yl]-3-(2-methoxyphenoxy)propan-2-ol
CID 6965423
1-butyl-3-[2-(2-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine
CID 2243537
(2S)-1-[2-amino-3-[2-(diethylamino)ethyl]benzimidazol-1-ium-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 7045978
1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-methoxyphenoxy)propan-2-ol
CID 4000409
(2S)-1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol
CID 6948125
(2S)-1-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
CID 6983915

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-amino-3-hexylbenzimidazol-1-ium-1-yl)-3-(2-methoxyphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-(2-amino-3-hexylbenzimidazol-1-ium-1-yl)-3-(2-methoxyphenoxy)propan-2-ol (CID 2068605) is (2S)-1-(2-amino-3-hexylbenzimidazol-1-ium-1-yl)-3-(2-methoxyphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-(2-amino-3-hexylbenzimidazol-1-ium-1-yl)-3-(2-methoxyphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-(2-amino-3-hexylbenzimidazol-1-ium-1-yl)-3-(2-methoxyphenoxy)propan-2-ol is CCCCCCn1c(N)[n+](C[C@H](O)COc2ccccc2OC)c2ccccc21.
What is the InChIKey of (2S)-1-(2-amino-3-hexylbenzimidazol-1-ium-1-yl)-3-(2-methoxyphenoxy)propan-2-ol?
The InChIKey is OZAZFSGPXKTKCK-SFHVURJKSA-O. The full InChI is InChI=1S/C23H31N3O3/c1-3-4-5-10-15-25-19-11-6-7-12-20(19)26(23(25)24)16-18(27)17-29-22-14-9-8-13-21(22)28-2/h6-9,11-14,18,24,27H,3-5,10,15-17H2,1-2H3/p+1/t18-/m0/s1.
What are the key properties of (2S)-1-(2-amino-3-hexylbenzimidazol-1-ium-1-yl)-3-(2-methoxyphenoxy)propan-2-ol?
(2S)-1-(2-amino-3-hexylbenzimidazol-1-ium-1-yl)-3-(2-methoxyphenoxy)propan-2-ol has a molecular weight of 398.53 g/mol, XLogP of 3.54, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-amino-3-hexylbenzimidazol-1-ium-1-yl)-3-(2-methoxyphenoxy)propan-2-ol is sourced from PubChem (CID 2068605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).