1-N,2-N-dimethyl-1-N,2-N-bis[4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenyl]hexane-1,2-diamine;methyl sulfate

C38H50N4O8S2 — CID 87587278

About 1-N,2-N-dimethyl-1-N,2-N-bis[4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenyl]hexane-1,2-diamine;methyl sulfate

1-N,2-N-dimethyl-1-N,2-N-bis[4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenyl]hexane-1,2-diamine;methyl sulfate (PubChem CID 87587278) has the molecular formula C38H50N4O8S2 and a molecular weight of 754.97 g/mol. Its IUPAC name is 1-N,2-N-dimethyl-1-N,2-N-bis[4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenyl]hexane-1,2-diamine;methyl sulfate.

Molecular Properties

• Compound Name: 1-N,2-N-dimethyl-1-N,2-N-bis[4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenyl]hexane-1,2-diamine;methyl sulfate
• PubChem CID: 87587278
• Molecular Formula: C38H50N4O8S2
• Molecular Weight: 754.97 g/mol
• Exact Mass: 754.31
• IUPAC Name: 1-N,2-N-dimethyl-1-N,2-N-bis[4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenyl]hexane-1,2-diamine;methyl sulfate
• SMILES: CCCCC(CN(C)c1ccc(/C=C/c2cccc[n+]2C)cc1)N(C)c1ccc(/C=C/c2cccc[n+]2C)cc1.COS(=O)(=O)[O-].COS(=O)(=O)[O-]
• InChI: InChI=1S/C36H44N4.2CH4O4S/c1-6-7-12-36(40(5)35-25-19-31(20-26-35)16-22-33-14-9-11-28-38(33)3)29-39(4)34-23-17-30(18-24-34)15-21-32-13-8-10-27-37(32)2;2*1-5-6(2,3)4/h8-11,13-28,36H,6-7,12,29H2,1-5H3;2*1H3,(H,2,3,4)/q+2;;/p-2
• InChIKey: WNHRMIILVWEKNY-UHFFFAOYSA-L
• XLogP: 4.99
• TPSA: 147.10 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	754.97
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-dimethyl-1-N,2-N-bis[4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenyl]hexane-1,2-diamine;methyl sulfate?

The IUPAC name of 1-N,2-N-dimethyl-1-N,2-N-bis[4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenyl]hexane-1,2-diamine;methyl sulfate (CID 87587278) is 1-N,2-N-dimethyl-1-N,2-N-bis[4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenyl]hexane-1,2-diamine;methyl sulfate.

What is the SMILES notation for 1-N,2-N-dimethyl-1-N,2-N-bis[4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenyl]hexane-1,2-diamine;methyl sulfate?

The canonical SMILES for 1-N,2-N-dimethyl-1-N,2-N-bis[4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenyl]hexane-1,2-diamine;methyl sulfate is CCCCC(CN(C)c1ccc(/C=C/c2cccc[n+]2C)cc1)N(C)c1ccc(/C=C/c2cccc[n+]2C)cc1.COS(=O)(=O)[O-].COS(=O)(=O)[O-].

What is the InChIKey of 1-N,2-N-dimethyl-1-N,2-N-bis[4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenyl]hexane-1,2-diamine;methyl sulfate?

The InChIKey is WNHRMIILVWEKNY-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H44N4.2CH4O4S/c1-6-7-12-36(40(5)35-25-19-31(20-26-35)16-22-33-14-9-11-28-38(33)3)29-39(4)34-23-17-30(18-24-34)15-21-32-13-8-10-27-37(32)2;2*1-5-6(2,3)4/h8-11,13-28,36H,6-7,12,29H2,1-5H3;2*1H3,(H,2,3,4)/q+2;;/p-2.

What are the key properties of 1-N,2-N-dimethyl-1-N,2-N-bis[4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenyl]hexane-1,2-diamine;methyl sulfate?

1-N,2-N-dimethyl-1-N,2-N-bis[4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenyl]hexane-1,2-diamine;methyl sulfate has a molecular weight of 754.97 g/mol, XLogP of 4.99, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,2-N-dimethyl-1-N,2-N-bis[4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenyl]hexane-1,2-diamine;methyl sulfate is sourced from PubChem (CID 87587278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).