[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]-(1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)methanone

C29H31N4O+ — CID 87729261

IUPAC[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]-(1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)methanone
SMILESO=C(c1ccc(Cn2c(-c3ccccc3)nc3ccccc32)cc1)[N+]1(C2CCNC2)CCCC1
InChIInChI=1S/C29H31N4O/c34-29(33(18-6-7-19-33)25-16-17-30-20-25)24-14-12-22(13-15-24)21-32-27-11-5-4-10-26(27)31-28(32)23-8-2-1-3-9-23/h1-5,8-15,25,30H,6-7,16-21H2/q+1
InChIKeyNRPZRIFZBFHNHC-UHFFFAOYSA-N
MW451.59 g/mol
LogP4.86
Rot. Bonds5

About [4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]-(1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)methanone

[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]-(1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)methanone (PubChem CID 87729261) has the molecular formula C29H31N4O+ and a molecular weight of 451.59 g/mol. Its IUPAC name is [4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]-(1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)methanone.

Molecular Properties

Compound Name[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]-(1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)methanone
PubChem CID87729261
Molecular FormulaC29H31N4O+
Molecular Weight451.59 g/mol
Exact Mass451.25
IUPAC Name[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]-(1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)methanone
SMILESO=C(c1ccc(Cn2c(-c3ccccc3)nc3ccccc32)cc1)[N+]1(C2CCNC2)CCCC1
InChIInChI=1S/C29H31N4O/c34-29(33(18-6-7-19-33)25-16-17-30-20-25)24-14-12-22(13-15-24)21-32-27-11-5-4-10-26(27)31-28(32)23-8-2-1-3-9-23/h1-5,8-15,25,30H,6-7,16-21H2/q+1
InChIKeyNRPZRIFZBFHNHC-UHFFFAOYSA-N
XLogP4.86
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[4-[(7-methylbenzimidazol-1-yl)methyl]phenyl]-(1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)methanone
CID 87729184
4-[(2-phenylbenzimidazol-1-yl)methyl]benzenecarbothioamide
CID 39148129
[4-(1-benzylbenzimidazol-2-yl)phenyl] 4-bromobenzoate
CID 110494106
[4-(1-benzylbenzimidazol-2-yl)phenyl]methanol
CID 90040837
1-(1-benzyl-2-phenylbenzimidazol-5-yl)ethanone
CID 71512806
N-methyl-4-[(2-methylbenzimidazol-1-yl)methyl]-N-piperidin-3-ylbenzamide
CID 69248313
4-[(2-cyclobutylbenzimidazol-1-yl)methyl]benzoic acid
CID 22716378
tert-butyl [4-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzimidazol-1-yl]methyl]phenyl] carbonate
CID 71507572
1-benzyl-2-(4-fluorophenyl)benzimidazole
CID 19243195
4-[(2-pyridin-4-ylbenzimidazol-1-yl)methyl]benzenecarbothioamide
CID 39151457
2-phenyl-1-[(4-pyrazol-1-ylphenyl)methyl]benzimidazole
CID 141100454
3-benzyl-N-(1-morpholin-2-ylethyl)-2-phenylbenzimidazole-5-carboxamide
CID 175083159

Frequently Asked Questions

What is the IUPAC name of [4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]-(1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)methanone?
The IUPAC name of [4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]-(1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)methanone (CID 87729261) is [4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]-(1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)methanone.
What is the SMILES notation for [4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]-(1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)methanone?
The canonical SMILES for [4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]-(1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)methanone is O=C(c1ccc(Cn2c(-c3ccccc3)nc3ccccc32)cc1)[N+]1(C2CCNC2)CCCC1.
What is the InChIKey of [4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]-(1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)methanone?
The InChIKey is NRPZRIFZBFHNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N4O/c34-29(33(18-6-7-19-33)25-16-17-30-20-25)24-14-12-22(13-15-24)21-32-27-11-5-4-10-26(27)31-28(32)23-8-2-1-3-9-23/h1-5,8-15,25,30H,6-7,16-21H2/q+1.
What are the key properties of [4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]-(1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)methanone?
[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]-(1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)methanone has a molecular weight of 451.59 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]-(1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)methanone is sourced from PubChem (CID 87729261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).