[4-[(7-methylbenzimidazol-1-yl)methyl]phenyl]-(1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)methanone

C24H29N4O+ — CID 87729184

IUPAC[4-[(7-methylbenzimidazol-1-yl)methyl]phenyl]-(1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)methanone
SMILESCc1cccc2ncn(Cc3ccc(C(=O)[N+]4(C5CCNC5)CCCC4)cc3)c12
InChIInChI=1S/C24H29N4O/c1-18-5-4-6-22-23(18)27(17-26-22)16-19-7-9-20(10-8-19)24(29)28(13-2-3-14-28)21-11-12-25-15-21/h4-10,17,21,25H,2-3,11-16H2,1H3/q+1
InChIKeyXUMXAVFMMLJJKZ-UHFFFAOYSA-N
MW389.52 g/mol
LogP3.51
Rot. Bonds4

About [4-[(7-methylbenzimidazol-1-yl)methyl]phenyl]-(1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)methanone

[4-[(7-methylbenzimidazol-1-yl)methyl]phenyl]-(1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)methanone (PubChem CID 87729184) has the molecular formula C24H29N4O+ and a molecular weight of 389.52 g/mol. Its IUPAC name is [4-[(7-methylbenzimidazol-1-yl)methyl]phenyl]-(1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)methanone.

Molecular Properties

Compound Name[4-[(7-methylbenzimidazol-1-yl)methyl]phenyl]-(1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)methanone
PubChem CID87729184
Molecular FormulaC24H29N4O+
Molecular Weight389.52 g/mol
Exact Mass389.23
IUPAC Name[4-[(7-methylbenzimidazol-1-yl)methyl]phenyl]-(1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)methanone
SMILESCc1cccc2ncn(Cc3ccc(C(=O)[N+]4(C5CCNC5)CCCC4)cc3)c12
InChIInChI=1S/C24H29N4O/c1-18-5-4-6-22-23(18)27(17-26-22)16-19-7-9-20(10-8-19)24(29)28(13-2-3-14-28)21-11-12-25-15-21/h4-10,17,21,25H,2-3,11-16H2,1H3/q+1
InChIKeyXUMXAVFMMLJJKZ-UHFFFAOYSA-N
XLogP3.51
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.51
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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Frequently Asked Questions

What is the IUPAC name of [4-[(7-methylbenzimidazol-1-yl)methyl]phenyl]-(1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)methanone?
The IUPAC name of [4-[(7-methylbenzimidazol-1-yl)methyl]phenyl]-(1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)methanone (CID 87729184) is [4-[(7-methylbenzimidazol-1-yl)methyl]phenyl]-(1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)methanone.
What is the SMILES notation for [4-[(7-methylbenzimidazol-1-yl)methyl]phenyl]-(1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)methanone?
The canonical SMILES for [4-[(7-methylbenzimidazol-1-yl)methyl]phenyl]-(1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)methanone is Cc1cccc2ncn(Cc3ccc(C(=O)[N+]4(C5CCNC5)CCCC4)cc3)c12.
What is the InChIKey of [4-[(7-methylbenzimidazol-1-yl)methyl]phenyl]-(1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)methanone?
The InChIKey is XUMXAVFMMLJJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N4O/c1-18-5-4-6-22-23(18)27(17-26-22)16-19-7-9-20(10-8-19)24(29)28(13-2-3-14-28)21-11-12-25-15-21/h4-10,17,21,25H,2-3,11-16H2,1H3/q+1.
What are the key properties of [4-[(7-methylbenzimidazol-1-yl)methyl]phenyl]-(1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)methanone?
[4-[(7-methylbenzimidazol-1-yl)methyl]phenyl]-(1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)methanone has a molecular weight of 389.52 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(7-methylbenzimidazol-1-yl)methyl]phenyl]-(1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)methanone is sourced from PubChem (CID 87729184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).