2-chloro-N-[2-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-1-methylpiperidin-1-ium-4-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide

C27H29Cl2N4O+ — CID 58201599

About 2-chloro-N-[2-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-1-methylpiperidin-1-ium-4-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide

2-chloro-N-[2-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-1-methylpiperidin-1-ium-4-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide (PubChem CID 58201599) has the molecular formula C27H29Cl2N4O+ and a molecular weight of 496.46 g/mol. Its IUPAC name is 2-chloro-N-[2-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-1-methylpiperidin-1-ium-4-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-1-methylpiperidin-1-ium-4-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide
• PubChem CID: 58201599
• Molecular Formula: C27H29Cl2N4O+
• Molecular Weight: 496.46 g/mol
• Exact Mass: 495.17
• IUPAC Name: 2-chloro-N-[2-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-1-methylpiperidin-1-ium-4-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide
• SMILES: Cc1ccc(NC(=O)c2ccnc(Cl)c2)c(C2CC[N+](C)(C/C=C/c3ccc(Cl)cc3)CC2)n1
• InChI: InChI=1S/C27H28Cl2N4O/c1-19-5-10-24(32-27(34)22-11-14-30-25(29)18-22)26(31-19)21-12-16-33(2,17-13-21)15-3-4-20-6-8-23(28)9-7-20/h3-11,14,18,21H,12-13,15-17H2,1-2H3/p+1/b4-3+
• InChIKey: PAHDJLHCOFBIRV-ONEGZZNKSA-O
• XLogP: 6.38
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.46
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-1-methylpiperidin-1-ium-4-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide?

The IUPAC name of 2-chloro-N-[2-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-1-methylpiperidin-1-ium-4-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide (CID 58201599) is 2-chloro-N-[2-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-1-methylpiperidin-1-ium-4-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide.

What is the SMILES notation for 2-chloro-N-[2-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-1-methylpiperidin-1-ium-4-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide?

The canonical SMILES for 2-chloro-N-[2-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-1-methylpiperidin-1-ium-4-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(Cl)c2)c(C2CC[N+](C)(C/C=C/c3ccc(Cl)cc3)CC2)n1.

What is the InChIKey of 2-chloro-N-[2-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-1-methylpiperidin-1-ium-4-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide?

The InChIKey is PAHDJLHCOFBIRV-ONEGZZNKSA-O. The full InChI is InChI=1S/C27H28Cl2N4O/c1-19-5-10-24(32-27(34)22-11-14-30-25(29)18-22)26(31-19)21-12-16-33(2,17-13-21)15-3-4-20-6-8-23(28)9-7-20/h3-11,14,18,21H,12-13,15-17H2,1-2H3/p+1/b4-3+.

What are the key properties of 2-chloro-N-[2-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-1-methylpiperidin-1-ium-4-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide?

2-chloro-N-[2-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-1-methylpiperidin-1-ium-4-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide has a molecular weight of 496.46 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-1-methylpiperidin-1-ium-4-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide is sourced from PubChem (CID 58201599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).