3-[4-[(2-amino-3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-N-[3-(dimethylazaniumyl)propyl]anilino]propyl-trimethylazanium

C24H38ClN5O+2 — CID 143820288

About 3-[4-[(2-amino-3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-N-[3-(dimethylazaniumyl)propyl]anilino]propyl-trimethylazanium

3-[4-[(2-amino-3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-N-[3-(dimethylazaniumyl)propyl]anilino]propyl-trimethylazanium (PubChem CID 143820288) has the molecular formula C24H38ClN5O+2 and a molecular weight of 448.06 g/mol. Its IUPAC name is 3-[4-[(2-amino-3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-N-[3-(dimethylazaniumyl)propyl]anilino]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[4-[(2-amino-3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-N-[3-(dimethylazaniumyl)propyl]anilino]propyl-trimethylazanium
• PubChem CID: 143820288
• Molecular Formula: C24H38ClN5O+2
• Molecular Weight: 448.06 g/mol
• Exact Mass: 447.28
• IUPAC Name: 3-[4-[(2-amino-3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-N-[3-(dimethylazaniumyl)propyl]anilino]propyl-trimethylazanium
• SMILES: CC1=C/C(=N\c2ccc(N(CCC[NH+](C)C)CCC[N+](C)(C)C)cc2)C(N)=C(Cl)C1=O
• InChI: InChI=1S/C24H36ClN5O/c1-18-17-21(23(26)22(25)24(18)31)27-19-9-11-20(12-10-19)29(14-7-13-28(2)3)15-8-16-30(4,5)6/h9-12,17H,7-8,13-16H2,1-6H3,(H-,26,31)/p+2/b27-21+
• InChIKey: DAVPBNGNLRUKKW-SZXQPVLSSA-P
• XLogP: 2.13
• TPSA: 63.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.06
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-amino-3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-N-[3-(dimethylazaniumyl)propyl]anilino]propyl-trimethylazanium?

The IUPAC name of 3-[4-[(2-amino-3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-N-[3-(dimethylazaniumyl)propyl]anilino]propyl-trimethylazanium (CID 143820288) is 3-[4-[(2-amino-3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-N-[3-(dimethylazaniumyl)propyl]anilino]propyl-trimethylazanium.

What is the SMILES notation for 3-[4-[(2-amino-3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-N-[3-(dimethylazaniumyl)propyl]anilino]propyl-trimethylazanium?

The canonical SMILES for 3-[4-[(2-amino-3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-N-[3-(dimethylazaniumyl)propyl]anilino]propyl-trimethylazanium is CC1=C/C(=N\c2ccc(N(CCC[NH+](C)C)CCC[N+](C)(C)C)cc2)C(N)=C(Cl)C1=O.

What is the InChIKey of 3-[4-[(2-amino-3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-N-[3-(dimethylazaniumyl)propyl]anilino]propyl-trimethylazanium?

The InChIKey is DAVPBNGNLRUKKW-SZXQPVLSSA-P. The full InChI is InChI=1S/C24H36ClN5O/c1-18-17-21(23(26)22(25)24(18)31)27-19-9-11-20(12-10-19)29(14-7-13-28(2)3)15-8-16-30(4,5)6/h9-12,17H,7-8,13-16H2,1-6H3,(H-,26,31)/p+2/b27-21+.

What are the key properties of 3-[4-[(2-amino-3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-N-[3-(dimethylazaniumyl)propyl]anilino]propyl-trimethylazanium?

3-[4-[(2-amino-3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-N-[3-(dimethylazaniumyl)propyl]anilino]propyl-trimethylazanium has a molecular weight of 448.06 g/mol, XLogP of 2.13, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2-amino-3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-N-[3-(dimethylazaniumyl)propyl]anilino]propyl-trimethylazanium is sourced from PubChem (CID 143820288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).