(2S)-3-phenyl-2-(3-phenylbenzimidazol-1-ium-1-yl)propan-1-ol

C22H21N2O+ — CID 132518989

IUPAC(2S)-3-phenyl-2-(3-phenylbenzimidazol-1-ium-1-yl)propan-1-ol
SMILESOC[C@H](Cc1ccccc1)[n+]1cn(-c2ccccc2)c2ccccc21
InChIInChI=1S/C22H21N2O/c25-16-20(15-18-9-3-1-4-10-18)24-17-23(19-11-5-2-6-12-19)21-13-7-8-14-22(21)24/h1-14,17,20,25H,15-16H2/q+1/t20-/m0/s1
InChIKeySNRWUNQLKOZQHO-FQEVSTJZSA-N
MW329.42 g/mol
LogP3.69
Rot. Bonds5

About (2S)-3-phenyl-2-(3-phenylbenzimidazol-1-ium-1-yl)propan-1-ol

(2S)-3-phenyl-2-(3-phenylbenzimidazol-1-ium-1-yl)propan-1-ol (PubChem CID 132518989) has the molecular formula C22H21N2O+ and a molecular weight of 329.42 g/mol. Its IUPAC name is (2S)-3-phenyl-2-(3-phenylbenzimidazol-1-ium-1-yl)propan-1-ol.

Molecular Properties

Compound Name(2S)-3-phenyl-2-(3-phenylbenzimidazol-1-ium-1-yl)propan-1-ol
PubChem CID132518989
Molecular FormulaC22H21N2O+
Molecular Weight329.42 g/mol
Exact Mass329.16
IUPAC Name(2S)-3-phenyl-2-(3-phenylbenzimidazol-1-ium-1-yl)propan-1-ol
SMILESOC[C@H](Cc1ccccc1)[n+]1cn(-c2ccccc2)c2ccccc21
InChIInChI=1S/C22H21N2O/c25-16-20(15-18-9-3-1-4-10-18)24-17-23(19-11-5-2-6-12-19)21-13-7-8-14-22(21)24/h1-14,17,20,25H,15-16H2/q+1/t20-/m0/s1
InChIKeySNRWUNQLKOZQHO-FQEVSTJZSA-N
XLogP3.69
TPSA29.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-phenylbenzimidazol-1-ium bromide
CID 118323118
hydroxy-oxo-(1-phenylpropan-2-yl)phosphanium
CID 67592764
1,3-diphenylbenzimidazol-3-ium tetrafluoroborate
CID 87327223
4-[2-(3-phenylbenzimidazol-1-ium-1-yl)ethyl]morpholine
CID 139240236
1-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-3-ium
CID 139240232
bis(2,3-dimethylbutane);bis(2-methylpropane);bis(2-methylpropan-1-ol);bis(2-methylpropylbenzene)
CID 162250352
4-(3-methylbenzimidazol-3-ium-1-yl)benzonitrile
CID 86626225
2-amino-3-phenylpropan-1-ol;methanamine
CID 162684961
(2S,3S)-3-methyl-4-phenylbutan-2-ol
CID 11194521
(2S,3S)-3-benzylbutane-1,2,4-triol
CID 13198346
1-[4-(benzenesulfonyl)phenyl]-3-methylbenzimidazol-3-ium tetrafluoroborate
CID 86643574
1-tert-butyl-3-[3-(3-tert-butylbenzimidazol-3-ium-1-yl)phenyl]benzimidazol-1-ium
CID 102307018

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-(3-phenylbenzimidazol-1-ium-1-yl)propan-1-ol?
The IUPAC name of (2S)-3-phenyl-2-(3-phenylbenzimidazol-1-ium-1-yl)propan-1-ol (CID 132518989) is (2S)-3-phenyl-2-(3-phenylbenzimidazol-1-ium-1-yl)propan-1-ol.
What is the SMILES notation for (2S)-3-phenyl-2-(3-phenylbenzimidazol-1-ium-1-yl)propan-1-ol?
The canonical SMILES for (2S)-3-phenyl-2-(3-phenylbenzimidazol-1-ium-1-yl)propan-1-ol is OC[C@H](Cc1ccccc1)[n+]1cn(-c2ccccc2)c2ccccc21.
What is the InChIKey of (2S)-3-phenyl-2-(3-phenylbenzimidazol-1-ium-1-yl)propan-1-ol?
The InChIKey is SNRWUNQLKOZQHO-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21N2O/c25-16-20(15-18-9-3-1-4-10-18)24-17-23(19-11-5-2-6-12-19)21-13-7-8-14-22(21)24/h1-14,17,20,25H,15-16H2/q+1/t20-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-(3-phenylbenzimidazol-1-ium-1-yl)propan-1-ol?
(2S)-3-phenyl-2-(3-phenylbenzimidazol-1-ium-1-yl)propan-1-ol has a molecular weight of 329.42 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-(3-phenylbenzimidazol-1-ium-1-yl)propan-1-ol is sourced from PubChem (CID 132518989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).