1-methyl-4-N-[4-[(E)-3-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]but-2-en-2-yl]phenyl]quinolin-1-ium-4,6-diamine dichloride

C32H33Cl2N5 — CID 21152792

About 1-methyl-4-N-[4-[(E)-3-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]but-2-en-2-yl]phenyl]quinolin-1-ium-4,6-diamine dichloride

1-methyl-4-N-[4-[(E)-3-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]but-2-en-2-yl]phenyl]quinolin-1-ium-4,6-diamine dichloride (PubChem CID 21152792) has the molecular formula C32H33Cl2N5 and a molecular weight of 558.56 g/mol. Its IUPAC name is 1-methyl-4-N-[4-[(E)-3-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]but-2-en-2-yl]phenyl]quinolin-1-ium-4,6-diamine dichloride.

Molecular Properties

• Compound Name: 1-methyl-4-N-[4-[(E)-3-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]but-2-en-2-yl]phenyl]quinolin-1-ium-4,6-diamine dichloride
• PubChem CID: 21152792
• Molecular Formula: C32H33Cl2N5
• Molecular Weight: 558.56 g/mol
• Exact Mass: 557.21
• IUPAC Name: 1-methyl-4-N-[4-[(E)-3-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]but-2-en-2-yl]phenyl]quinolin-1-ium-4,6-diamine dichloride
• SMILES: C/C(=C(/C)c1ccc(Nc2cc[n+](C)c3ccc(N)cc23)cc1)c1ccc(Nc2cc[n+](C)cc2)cc1.[Cl-].[Cl-]
• InChI: InChI=1S/C32H31N5.2ClH/c1-22(24-5-10-27(11-6-24)34-29-15-18-36(3)19-16-29)23(2)25-7-12-28(13-8-25)35-31-17-20-37(4)32-14-9-26(33)21-30(31)32;;/h5-21H,33H2,1-4H3;2*1H/b23-22+
• InChIKey: XAIRNLPCYOCKLQ-VPMNAVQSSA-N
• XLogP: 0.52
• TPSA: 57.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.56
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-N-[4-[(E)-3-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]but-2-en-2-yl]phenyl]quinolin-1-ium-4,6-diamine dichloride?

The IUPAC name of 1-methyl-4-N-[4-[(E)-3-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]but-2-en-2-yl]phenyl]quinolin-1-ium-4,6-diamine dichloride (CID 21152792) is 1-methyl-4-N-[4-[(E)-3-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]but-2-en-2-yl]phenyl]quinolin-1-ium-4,6-diamine dichloride.

What is the SMILES notation for 1-methyl-4-N-[4-[(E)-3-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]but-2-en-2-yl]phenyl]quinolin-1-ium-4,6-diamine dichloride?

The canonical SMILES for 1-methyl-4-N-[4-[(E)-3-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]but-2-en-2-yl]phenyl]quinolin-1-ium-4,6-diamine dichloride is C/C(=C(/C)c1ccc(Nc2cc[n+](C)c3ccc(N)cc23)cc1)c1ccc(Nc2cc[n+](C)cc2)cc1.[Cl-].[Cl-].

What is the InChIKey of 1-methyl-4-N-[4-[(E)-3-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]but-2-en-2-yl]phenyl]quinolin-1-ium-4,6-diamine dichloride?

The InChIKey is XAIRNLPCYOCKLQ-VPMNAVQSSA-N. The full InChI is InChI=1S/C32H31N5.2ClH/c1-22(24-5-10-27(11-6-24)34-29-15-18-36(3)19-16-29)23(2)25-7-12-28(13-8-25)35-31-17-20-37(4)32-14-9-26(33)21-30(31)32;;/h5-21H,33H2,1-4H3;2*1H/b23-22+;;.

What are the key properties of 1-methyl-4-N-[4-[(E)-3-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]but-2-en-2-yl]phenyl]quinolin-1-ium-4,6-diamine dichloride?

1-methyl-4-N-[4-[(E)-3-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]but-2-en-2-yl]phenyl]quinolin-1-ium-4,6-diamine dichloride has a molecular weight of 558.56 g/mol, XLogP of 0.52, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-4-N-[4-[(E)-3-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]but-2-en-2-yl]phenyl]quinolin-1-ium-4,6-diamine dichloride is sourced from PubChem (CID 21152792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).