1-(4-benzhydrylpiperazin-4-ium-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

C30H28N5+ — CID 3274860

IUPAC1-(4-benzhydrylpiperazin-4-ium-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C30H27N5/c1-22-20-28(35-27-15-9-8-14-26(27)32-30(35)25(22)21-31)33-16-18-34(19-17-33)29(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-15,20,29H,16-19H2,1H3/p+1
InChIKeyMCGKQICFDBIUDB-UHFFFAOYSA-O
MW458.59 g/mol
LogP4.16
Rot. Bonds4

About 1-(4-benzhydrylpiperazin-4-ium-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

1-(4-benzhydrylpiperazin-4-ium-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 3274860) has the molecular formula C30H28N5+ and a molecular weight of 458.59 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-4-ium-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-4-ium-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID3274860
Molecular FormulaC30H28N5+
Molecular Weight458.59 g/mol
Exact Mass458.23
IUPAC Name1-(4-benzhydrylpiperazin-4-ium-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C30H27N5/c1-22-20-28(35-27-15-9-8-14-26(27)32-30(35)25(22)21-31)33-16-18-34(19-17-33)29(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-15,20,29H,16-19H2,1H3/p+1
InChIKeyMCGKQICFDBIUDB-UHFFFAOYSA-O
XLogP4.16
TPSA48.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-4-ium-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-(4-benzhydrylpiperazin-4-ium-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 3274860) is 1-(4-benzhydrylpiperazin-4-ium-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-4-ium-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-(4-benzhydrylpiperazin-4-ium-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1cc(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 1-(4-benzhydrylpiperazin-4-ium-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is MCGKQICFDBIUDB-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H27N5/c1-22-20-28(35-27-15-9-8-14-26(27)32-30(35)25(22)21-31)33-16-18-34(19-17-33)29(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-15,20,29H,16-19H2,1H3/p+1.
What are the key properties of 1-(4-benzhydrylpiperazin-4-ium-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
1-(4-benzhydrylpiperazin-4-ium-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 458.59 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-4-ium-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 3274860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).