1,3-bis(1-phenylethyl)benzimidazol-3-ium

C23H23N2+ — CID 72803194

IUPAC1,3-bis(1-phenylethyl)benzimidazol-3-ium
SMILESCC(c1ccccc1)n1c[n+](C(C)c2ccccc2)c2ccccc21
InChIInChI=1S/C23H23N2/c1-18(20-11-5-3-6-12-20)24-17-25(23-16-10-9-15-22(23)24)19(2)21-13-7-4-8-14-21/h3-19H,1-2H3/q+1
InChIKeyNRSQIBCPEFUGFL-UHFFFAOYSA-N
MW327.45 g/mol
LogP5.15
Rot. Bonds4

About 1,3-bis(1-phenylethyl)benzimidazol-3-ium

1,3-bis(1-phenylethyl)benzimidazol-3-ium (PubChem CID 72803194) has the molecular formula C23H23N2+ and a molecular weight of 327.45 g/mol. Its IUPAC name is 1,3-bis(1-phenylethyl)benzimidazol-3-ium.

Molecular Properties

Compound Name1,3-bis(1-phenylethyl)benzimidazol-3-ium
PubChem CID72803194
Molecular FormulaC23H23N2+
Molecular Weight327.45 g/mol
Exact Mass327.19
IUPAC Name1,3-bis(1-phenylethyl)benzimidazol-3-ium
SMILESCC(c1ccccc1)n1c[n+](C(C)c2ccccc2)c2ccccc21
InChIInChI=1S/C23H23N2/c1-18(20-11-5-3-6-12-20)24-17-25(23-16-10-9-15-22(23)24)19(2)21-13-7-4-8-14-21/h3-19H,1-2H3/q+1
InChIKeyNRSQIBCPEFUGFL-UHFFFAOYSA-N
XLogP5.15
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.45
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

carbanide;1,3-di(propan-2-yl)benzimidazol-3-ium
CID 165013849
1-(1-phenylethyl)quinolin-1-ium bromide
CID 158799424
5-methyl-1-phenyl-2-[(1S)-1-phenylethyl]imidazo[1,5-a]pyridin-2-ium
CID 102148779
1-methyl-3-(1-phenylethyl)benzotriazol-1-ium iodide
CID 44888659
9-(1-phenylethyl)carbazole
CID 154375313
1-[(1R)-1-phenylethyl]pyrrole-2-carboxylic acid
CID 45480522
1-benzyl-3-propan-2-ylbenzimidazol-1-ium;carbanide
CID 164972447
1-benzhydryl-3-butylbenzimidazol-3-ium bromide
CID 166001673
1,3-bis[(1S)-1-phenylethyl]imidazol-1-ium tetrafluoroborate
CID 162422674
1-[(1S)-1-phenylethyl]-4-[(1R)-1-phenylethyl]piperazine
CID 3246046
1-benzhydryl-3-(2-methoxyethyl)benzimidazol-3-ium chloride
CID 11234322
4-methyl-2-[(1S)-1-phenylethyl]isoquinolin-1-one
CID 102208891

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(1-phenylethyl)benzimidazol-3-ium?
The IUPAC name of 1,3-bis(1-phenylethyl)benzimidazol-3-ium (CID 72803194) is 1,3-bis(1-phenylethyl)benzimidazol-3-ium.
What is the SMILES notation for 1,3-bis(1-phenylethyl)benzimidazol-3-ium?
The canonical SMILES for 1,3-bis(1-phenylethyl)benzimidazol-3-ium is CC(c1ccccc1)n1c[n+](C(C)c2ccccc2)c2ccccc21.
What is the InChIKey of 1,3-bis(1-phenylethyl)benzimidazol-3-ium?
The InChIKey is NRSQIBCPEFUGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N2/c1-18(20-11-5-3-6-12-20)24-17-25(23-16-10-9-15-22(23)24)19(2)21-13-7-4-8-14-21/h3-19H,1-2H3/q+1.
What are the key properties of 1,3-bis(1-phenylethyl)benzimidazol-3-ium?
1,3-bis(1-phenylethyl)benzimidazol-3-ium has a molecular weight of 327.45 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(1-phenylethyl)benzimidazol-3-ium is sourced from PubChem (CID 72803194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).