N-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxamide

C35H40Cl2N5O+ — CID 163384535

About N-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxamide

N-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxamide (PubChem CID 163384535) has the molecular formula C35H40Cl2N5O+ and a molecular weight of 617.65 g/mol. Its IUPAC name is N-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxamide
• PubChem CID: 163384535
• Molecular Formula: C35H40Cl2N5O+
• Molecular Weight: 617.65 g/mol
• Exact Mass: 616.26
• IUPAC Name: N-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxamide
• SMILES: Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCCNC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12
• InChI: InChI=1S/C35H39Cl2N5O/c1-25-22-31(38)28-14-8-10-16-32(28)41(25)21-13-7-5-3-2-4-6-12-20-39-35(43)34-29-15-9-11-17-33(29)42(40-34)24-26-18-19-27(36)23-30(26)37/h8-11,14-19,22-23,38H,2-7,12-13,20-21,24H2,1H3,(H,39,43)/p+1
• InChIKey: XVADCRWDXURWFC-UHFFFAOYSA-O
• XLogP: 8.27
• TPSA: 76.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.65
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxamide?

The IUPAC name of N-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxamide (CID 163384535) is N-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxamide.

What is the SMILES notation for N-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxamide?

The canonical SMILES for N-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxamide is Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCCNC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12.

What is the InChIKey of N-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxamide?

The InChIKey is XVADCRWDXURWFC-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H39Cl2N5O/c1-25-22-31(38)28-14-8-10-16-32(28)41(25)21-13-7-5-3-2-4-6-12-20-39-35(43)34-29-15-9-11-17-33(29)42(40-34)24-26-18-19-27(36)23-30(26)37/h8-11,14-19,22-23,38H,2-7,12-13,20-21,24H2,1H3,(H,39,43)/p+1.

What are the key properties of N-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxamide?

N-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxamide has a molecular weight of 617.65 g/mol, XLogP of 8.27, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxamide is sourced from PubChem (CID 163384535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).