3-methyl-1-(2-morpholin-4-ium-4-ylethylamino)-2-pentylpyrido[1,2-a]benzimidazole-4-carbonitrile

C24H32N5O+ — CID 7316315

IUPAC3-methyl-1-(2-morpholin-4-ium-4-ylethylamino)-2-pentylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCC[NH+]1CCOCC1
InChIInChI=1S/C24H31N5O/c1-3-4-5-8-19-18(2)20(17-25)24-27-21-9-6-7-10-22(21)29(24)23(19)26-11-12-28-13-15-30-16-14-28/h6-7,9-10,26H,3-5,8,11-16H2,1-2H3/p+1
InChIKeyKTXHEYZXSPJALR-UHFFFAOYSA-O
MW406.55 g/mol
LogP2.73
Rot. Bonds8

About 3-methyl-1-(2-morpholin-4-ium-4-ylethylamino)-2-pentylpyrido[1,2-a]benzimidazole-4-carbonitrile

3-methyl-1-(2-morpholin-4-ium-4-ylethylamino)-2-pentylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 7316315) has the molecular formula C24H32N5O+ and a molecular weight of 406.55 g/mol. Its IUPAC name is 3-methyl-1-(2-morpholin-4-ium-4-ylethylamino)-2-pentylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-(2-morpholin-4-ium-4-ylethylamino)-2-pentylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID7316315
Molecular FormulaC24H32N5O+
Molecular Weight406.55 g/mol
Exact Mass406.26
IUPAC Name3-methyl-1-(2-morpholin-4-ium-4-ylethylamino)-2-pentylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCC[NH+]1CCOCC1
InChIInChI=1S/C24H31N5O/c1-3-4-5-8-19-18(2)20(17-25)24-27-21-9-6-7-10-22(21)29(24)23(19)26-11-12-28-13-15-30-16-14-28/h6-7,9-10,26H,3-5,8,11-16H2,1-2H3/p+1
InChIKeyKTXHEYZXSPJALR-UHFFFAOYSA-O
XLogP2.73
TPSA66.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-morpholin-4-ium-4-ylethylamino)-2-pentylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 3-methyl-1-(2-morpholin-4-ium-4-ylethylamino)-2-pentylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 7316315) is 3-methyl-1-(2-morpholin-4-ium-4-ylethylamino)-2-pentylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-1-(2-morpholin-4-ium-4-ylethylamino)-2-pentylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 3-methyl-1-(2-morpholin-4-ium-4-ylethylamino)-2-pentylpyrido[1,2-a]benzimidazole-4-carbonitrile is CCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCC[NH+]1CCOCC1.
What is the InChIKey of 3-methyl-1-(2-morpholin-4-ium-4-ylethylamino)-2-pentylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is KTXHEYZXSPJALR-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H31N5O/c1-3-4-5-8-19-18(2)20(17-25)24-27-21-9-6-7-10-22(21)29(24)23(19)26-11-12-28-13-15-30-16-14-28/h6-7,9-10,26H,3-5,8,11-16H2,1-2H3/p+1.
What are the key properties of 3-methyl-1-(2-morpholin-4-ium-4-ylethylamino)-2-pentylpyrido[1,2-a]benzimidazole-4-carbonitrile?
3-methyl-1-(2-morpholin-4-ium-4-ylethylamino)-2-pentylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 406.55 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-morpholin-4-ium-4-ylethylamino)-2-pentylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 7316315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).