1-(2-amino-3-pentylbenzimidazol-1-ium-1-yl)-3-phenoxypropan-2-ol

C21H28N3O2+ — CID 4161435

IUPAC1-(2-amino-3-pentylbenzimidazol-1-ium-1-yl)-3-phenoxypropan-2-ol
SMILESCCCCCn1c(N)[n+](CC(O)COc2ccccc2)c2ccccc21
InChIInChI=1S/C21H27N3O2/c1-2-3-9-14-23-19-12-7-8-13-20(19)24(21(23)22)15-17(25)16-26-18-10-5-4-6-11-18/h4-8,10-13,17,22,25H,2-3,9,14-16H2,1H3/p+1
InChIKeyUBFHLTNHWQMEEL-UHFFFAOYSA-O
MW354.47 g/mol
LogP3.14
Rot. Bonds9

About 1-(2-amino-3-pentylbenzimidazol-1-ium-1-yl)-3-phenoxypropan-2-ol

1-(2-amino-3-pentylbenzimidazol-1-ium-1-yl)-3-phenoxypropan-2-ol (PubChem CID 4161435) has the molecular formula C21H28N3O2+ and a molecular weight of 354.47 g/mol. Its IUPAC name is 1-(2-amino-3-pentylbenzimidazol-1-ium-1-yl)-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name1-(2-amino-3-pentylbenzimidazol-1-ium-1-yl)-3-phenoxypropan-2-ol
PubChem CID4161435
Molecular FormulaC21H28N3O2+
Molecular Weight354.47 g/mol
Exact Mass354.22
IUPAC Name1-(2-amino-3-pentylbenzimidazol-1-ium-1-yl)-3-phenoxypropan-2-ol
SMILESCCCCCn1c(N)[n+](CC(O)COc2ccccc2)c2ccccc21
InChIInChI=1S/C21H27N3O2/c1-2-3-9-14-23-19-12-7-8-13-20(19)24(21(23)22)15-17(25)16-26-18-10-5-4-6-11-18/h4-8,10-13,17,22,25H,2-3,9,14-16H2,1H3/p+1
InChIKeyUBFHLTNHWQMEEL-UHFFFAOYSA-O
XLogP3.14
TPSA64.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-(2-amino-3-pentylbenzimidazol-1-ium-1-yl)-3-(4-methoxyphenoxy)propan-2-ol chloride
CID 44662233
(2S)-1-(2-amino-3-hexylbenzimidazol-1-ium-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 2068605
1-(2-amino-3-hexylbenzimidazol-1-ium-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol chloride
CID 44661521
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-propylbenzimidazol-1-ium-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 7120955
1-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)-3-phenoxypropan-2-ol iodide
CID 123132390
1-(2-amino-3-butylbenzimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-ol
CID 4022123
(2S)-1-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
CID 6983915
(2S)-1-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol
CID 7093397
(2S)-1-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]-3-(3-methylphenoxy)propan-2-ol
CID 6983833
(2S)-1-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol
CID 7361851

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3-pentylbenzimidazol-1-ium-1-yl)-3-phenoxypropan-2-ol?
The IUPAC name of 1-(2-amino-3-pentylbenzimidazol-1-ium-1-yl)-3-phenoxypropan-2-ol (CID 4161435) is 1-(2-amino-3-pentylbenzimidazol-1-ium-1-yl)-3-phenoxypropan-2-ol.
What is the SMILES notation for 1-(2-amino-3-pentylbenzimidazol-1-ium-1-yl)-3-phenoxypropan-2-ol?
The canonical SMILES for 1-(2-amino-3-pentylbenzimidazol-1-ium-1-yl)-3-phenoxypropan-2-ol is CCCCCn1c(N)[n+](CC(O)COc2ccccc2)c2ccccc21.
What is the InChIKey of 1-(2-amino-3-pentylbenzimidazol-1-ium-1-yl)-3-phenoxypropan-2-ol?
The InChIKey is UBFHLTNHWQMEEL-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27N3O2/c1-2-3-9-14-23-19-12-7-8-13-20(19)24(21(23)22)15-17(25)16-26-18-10-5-4-6-11-18/h4-8,10-13,17,22,25H,2-3,9,14-16H2,1H3/p+1.
What are the key properties of 1-(2-amino-3-pentylbenzimidazol-1-ium-1-yl)-3-phenoxypropan-2-ol?
1-(2-amino-3-pentylbenzimidazol-1-ium-1-yl)-3-phenoxypropan-2-ol has a molecular weight of 354.47 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3-pentylbenzimidazol-1-ium-1-yl)-3-phenoxypropan-2-ol is sourced from PubChem (CID 4161435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).