carbanide;N,N'-dimethyl-N,N'-bis[2-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine

C30H42N8S2 — CID 160676728

About carbanide;N,N'-dimethyl-N,N'-bis[2-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine

carbanide;N,N'-dimethyl-N,N'-bis[2-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine (PubChem CID 160676728) has the molecular formula C30H42N8S2 and a molecular weight of 578.86 g/mol. Its IUPAC name is carbanide;N,N'-dimethyl-N,N'-bis[2-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine.

Molecular Properties

• Compound Name: carbanide;N,N'-dimethyl-N,N'-bis[2-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine
• PubChem CID: 160676728
• Molecular Formula: C30H42N8S2
• Molecular Weight: 578.86 g/mol
• Exact Mass: 578.30
• IUPAC Name: carbanide;N,N'-dimethyl-N,N'-bis[2-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine
• SMILES: Cc1cc(/N=N/c2scc[n+]2C)ccc1N(C)CCCCN(C)c1ccc(/N=N/c2scc[n+]2C)cc1C.[CH3-].[CH3-]
• InChI: InChI=1S/C28H36N8S2.2CH3/c1-21-19-23(29-31-27-35(5)15-17-37-27)9-11-25(21)33(3)13-7-8-14-34(4)26-12-10-24(20-22(26)2)30-32-28-36(6)16-18-38-28;;/h9-12,15-20H,7-8,13-14H2,1-6H3;2*1H3/q+2;2*-1
• InChIKey: RNPYMSQDXRIVLU-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 63.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.86
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbanide;N,N'-dimethyl-N,N'-bis[2-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine?

The IUPAC name of carbanide;N,N'-dimethyl-N,N'-bis[2-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine (CID 160676728) is carbanide;N,N'-dimethyl-N,N'-bis[2-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine.

What is the SMILES notation for carbanide;N,N'-dimethyl-N,N'-bis[2-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine?

The canonical SMILES for carbanide;N,N'-dimethyl-N,N'-bis[2-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine is Cc1cc(/N=N/c2scc[n+]2C)ccc1N(C)CCCCN(C)c1ccc(/N=N/c2scc[n+]2C)cc1C.[CH3-].[CH3-].

What is the InChIKey of carbanide;N,N'-dimethyl-N,N'-bis[2-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine?

The InChIKey is RNPYMSQDXRIVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8S2.2CH3/c1-21-19-23(29-31-27-35(5)15-17-37-27)9-11-25(21)33(3)13-7-8-14-34(4)26-12-10-24(20-22(26)2)30-32-28-36(6)16-18-38-28;;/h9-12,15-20H,7-8,13-14H2,1-6H3;2*1H3/q+2;2*-1.

What are the key properties of carbanide;N,N'-dimethyl-N,N'-bis[2-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine?

carbanide;N,N'-dimethyl-N,N'-bis[2-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine has a molecular weight of 578.86 g/mol, XLogP of 8.16, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;N,N'-dimethyl-N,N'-bis[2-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine is sourced from PubChem (CID 160676728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).