[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]methyl-[[4-[(Z)-N-(N,4-dimethylanilino)-C-methylcarbonimidoyl]quinolin-1-ium-1-yl]methyl]-dimethylazanium

C38H40N6O2+2 — CID 91505753

About [(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]methyl-[[4-[(Z)-N-(N,4-dimethylanilino)-C-methylcarbonimidoyl]quinolin-1-ium-1-yl]methyl]-dimethylazanium

[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]methyl-[[4-[(Z)-N-(N,4-dimethylanilino)-C-methylcarbonimidoyl]quinolin-1-ium-1-yl]methyl]-dimethylazanium (PubChem CID 91505753) has the molecular formula C38H40N6O2+2 and a molecular weight of 612.78 g/mol. Its IUPAC name is [(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]methyl-[[4-[(Z)-N-(N,4-dimethylanilino)-C-methylcarbonimidoyl]quinolin-1-ium-1-yl]methyl]-dimethylazanium.

Molecular Properties

• Compound Name: [(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]methyl-[[4-[(Z)-N-(N,4-dimethylanilino)-C-methylcarbonimidoyl]quinolin-1-ium-1-yl]methyl]-dimethylazanium
• PubChem CID: 91505753
• Molecular Formula: C38H40N6O2+2
• Molecular Weight: 612.78 g/mol
• Exact Mass: 612.32
• IUPAC Name: [(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]methyl-[[4-[(Z)-N-(N,4-dimethylanilino)-C-methylcarbonimidoyl]quinolin-1-ium-1-yl]methyl]-dimethylazanium
• SMILES: C/C(=N/N(C)c1ccc(C)cc1)c1cc[n+](C[N+](C)(C)CNc2cc(C)c(N)c3c2C(=O)c2ccccc2C3=O)c2ccccc12
• InChI: InChI=1S/C38H39N6O2/c1-24-15-17-27(18-16-24)42(4)41-26(3)28-19-20-43(33-14-10-9-11-29(28)33)23-44(5,6)22-40-32-21-25(2)36(39)35-34(32)37(45)30-12-7-8-13-31(30)38(35)46/h7-21,39,41H,22-23H2,1-6H3/q+1/p+1
• InChIKey: UUEPXJNAUWJFCV-UHFFFAOYSA-O
• XLogP: 6.07
• TPSA: 91.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.78
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]methyl-[[4-[(Z)-N-(N,4-dimethylanilino)-C-methylcarbonimidoyl]quinolin-1-ium-1-yl]methyl]-dimethylazanium?

The IUPAC name of [(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]methyl-[[4-[(Z)-N-(N,4-dimethylanilino)-C-methylcarbonimidoyl]quinolin-1-ium-1-yl]methyl]-dimethylazanium (CID 91505753) is [(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]methyl-[[4-[(Z)-N-(N,4-dimethylanilino)-C-methylcarbonimidoyl]quinolin-1-ium-1-yl]methyl]-dimethylazanium.

What is the SMILES notation for [(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]methyl-[[4-[(Z)-N-(N,4-dimethylanilino)-C-methylcarbonimidoyl]quinolin-1-ium-1-yl]methyl]-dimethylazanium?

The canonical SMILES for [(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]methyl-[[4-[(Z)-N-(N,4-dimethylanilino)-C-methylcarbonimidoyl]quinolin-1-ium-1-yl]methyl]-dimethylazanium is C/C(=N/N(C)c1ccc(C)cc1)c1cc[n+](C[N+](C)(C)CNc2cc(C)c(N)c3c2C(=O)c2ccccc2C3=O)c2ccccc12.

What is the InChIKey of [(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]methyl-[[4-[(Z)-N-(N,4-dimethylanilino)-C-methylcarbonimidoyl]quinolin-1-ium-1-yl]methyl]-dimethylazanium?

The InChIKey is UUEPXJNAUWJFCV-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H39N6O2/c1-24-15-17-27(18-16-24)42(4)41-26(3)28-19-20-43(33-14-10-9-11-29(28)33)23-44(5,6)22-40-32-21-25(2)36(39)35-34(32)37(45)30-12-7-8-13-31(30)38(35)46/h7-21,39,41H,22-23H2,1-6H3/q+1/p+1.

What are the key properties of [(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]methyl-[[4-[(Z)-N-(N,4-dimethylanilino)-C-methylcarbonimidoyl]quinolin-1-ium-1-yl]methyl]-dimethylazanium?

[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]methyl-[[4-[(Z)-N-(N,4-dimethylanilino)-C-methylcarbonimidoyl]quinolin-1-ium-1-yl]methyl]-dimethylazanium has a molecular weight of 612.78 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]methyl-[[4-[(Z)-N-(N,4-dimethylanilino)-C-methylcarbonimidoyl]quinolin-1-ium-1-yl]methyl]-dimethylazanium is sourced from PubChem (CID 91505753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).