aniline;N-(3,4-diiminocyclohexa-1,5-dien-1-yl)-4-methyl-N-(4-methylphenyl)naphthalen-1-amine

C30H28N4 — CID 144936357

About aniline;N-(3,4-diiminocyclohexa-1,5-dien-1-yl)-4-methyl-N-(4-methylphenyl)naphthalen-1-amine

aniline;N-(3,4-diiminocyclohexa-1,5-dien-1-yl)-4-methyl-N-(4-methylphenyl)naphthalen-1-amine (PubChem CID 144936357) has the molecular formula C30H28N4 and a molecular weight of 444.58 g/mol. Its IUPAC name is aniline;N-(3,4-diiminocyclohexa-1,5-dien-1-yl)-4-methyl-N-(4-methylphenyl)naphthalen-1-amine.

Molecular Properties

• Compound Name: aniline;N-(3,4-diiminocyclohexa-1,5-dien-1-yl)-4-methyl-N-(4-methylphenyl)naphthalen-1-amine
• PubChem CID: 144936357
• Molecular Formula: C30H28N4
• Molecular Weight: 444.58 g/mol
• Exact Mass: 444.23
• IUPAC Name: aniline;N-(3,4-diiminocyclohexa-1,5-dien-1-yl)-4-methyl-N-(4-methylphenyl)naphthalen-1-amine
• SMILES: Nc1ccccc1.[H]/N=C1/C=C(N(c2ccc(C)cc2)c2ccc(C)c3ccccc23)C=C/C1=N\[H]
• InChI: InChI=1S/C24H21N3.C6H7N/c1-16-7-10-18(11-8-16)27(19-12-13-22(25)23(26)15-19)24-14-9-17(2)20-5-3-4-6-21(20)24;7-6-4-2-1-3-5-6/h3-15,25-26H,1-2H3;1-5H,7H2/b25-22+,26-23-
• InChIKey: OIYZNTHRQFEGEW-ACVVBYOXSA-N
• XLogP: 7.36
• TPSA: 76.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.58
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of aniline;N-(3,4-diiminocyclohexa-1,5-dien-1-yl)-4-methyl-N-(4-methylphenyl)naphthalen-1-amine?

The IUPAC name of aniline;N-(3,4-diiminocyclohexa-1,5-dien-1-yl)-4-methyl-N-(4-methylphenyl)naphthalen-1-amine (CID 144936357) is aniline;N-(3,4-diiminocyclohexa-1,5-dien-1-yl)-4-methyl-N-(4-methylphenyl)naphthalen-1-amine.

What is the SMILES notation for aniline;N-(3,4-diiminocyclohexa-1,5-dien-1-yl)-4-methyl-N-(4-methylphenyl)naphthalen-1-amine?

The canonical SMILES for aniline;N-(3,4-diiminocyclohexa-1,5-dien-1-yl)-4-methyl-N-(4-methylphenyl)naphthalen-1-amine is Nc1ccccc1.[H]/N=C1/C=C(N(c2ccc(C)cc2)c2ccc(C)c3ccccc23)C=C/C1=N\[H].

What is the InChIKey of aniline;N-(3,4-diiminocyclohexa-1,5-dien-1-yl)-4-methyl-N-(4-methylphenyl)naphthalen-1-amine?

The InChIKey is OIYZNTHRQFEGEW-ACVVBYOXSA-N. The full InChI is InChI=1S/C24H21N3.C6H7N/c1-16-7-10-18(11-8-16)27(19-12-13-22(25)23(26)15-19)24-14-9-17(2)20-5-3-4-6-21(20)24;7-6-4-2-1-3-5-6/h3-15,25-26H,1-2H3;1-5H,7H2/b25-22+,26-23-;.

What are the key properties of aniline;N-(3,4-diiminocyclohexa-1,5-dien-1-yl)-4-methyl-N-(4-methylphenyl)naphthalen-1-amine?

aniline;N-(3,4-diiminocyclohexa-1,5-dien-1-yl)-4-methyl-N-(4-methylphenyl)naphthalen-1-amine has a molecular weight of 444.58 g/mol, XLogP of 7.36, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for aniline;N-(3,4-diiminocyclohexa-1,5-dien-1-yl)-4-methyl-N-(4-methylphenyl)naphthalen-1-amine is sourced from PubChem (CID 144936357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).