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

C29H40N8S2 — CID 160893105

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

carbanide;N,N'-dimethyl-N,N'-bis[2-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine (PubChem CID 160893105) has the molecular formula C29H40N8S2 and a molecular weight of 564.83 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]propane-1,3-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]propane-1,3-diamine
• PubChem CID: 160893105
• Molecular Formula: C29H40N8S2
• Molecular Weight: 564.83 g/mol
• Exact Mass: 564.28
• IUPAC Name: carbanide;N,N'-dimethyl-N,N'-bis[2-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine
• SMILES: Cc1cc(/N=N/c2scc[n+]2C)ccc1N(C)CCCN(C)c1ccc(/N=N/c2scc[n+]2C)cc1C.[CH3-].[CH3-]
• InChI: InChI=1S/C27H34N8S2.2CH3/c1-20-18-22(28-30-26-34(5)14-16-36-26)8-10-24(20)32(3)12-7-13-33(4)25-11-9-23(19-21(25)2)29-31-27-35(6)15-17-37-27;;/h8-11,14-19H,7,12-13H2,1-6H3;2*1H3/q+2;2*-1
• InChIKey: SONLZYJOAXFOQB-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 63.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.83
LogP ≤ 5	7.77
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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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]propane-1,3-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]propane-1,3-diamine (CID 160893105) is carbanide;N,N'-dimethyl-N,N'-bis[2-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]propane-1,3-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]propane-1,3-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]propane-1,3-diamine is Cc1cc(/N=N/c2scc[n+]2C)ccc1N(C)CCCN(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]propane-1,3-diamine?

The InChIKey is SONLZYJOAXFOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8S2.2CH3/c1-20-18-22(28-30-26-34(5)14-16-36-26)8-10-24(20)32(3)12-7-13-33(4)25-11-9-23(19-21(25)2)29-31-27-35(6)15-17-37-27;;/h8-11,14-19H,7,12-13H2,1-6H3;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]propane-1,3-diamine?

carbanide;N,N'-dimethyl-N,N'-bis[2-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine has a molecular weight of 564.83 g/mol, XLogP of 7.77, 10 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]propane-1,3-diamine is sourced from PubChem (CID 160893105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).