10-(4,9-diamino-2-phenylbenzo[h]quinolin-1-ium-1-yl)decyl-trimethylazanium dichloride

C32H44Cl2N4 — CID 45266444

About 10-(4,9-diamino-2-phenylbenzo[h]quinolin-1-ium-1-yl)decyl-trimethylazanium dichloride

10-(4,9-diamino-2-phenylbenzo[h]quinolin-1-ium-1-yl)decyl-trimethylazanium dichloride (PubChem CID 45266444) has the molecular formula C32H44Cl2N4 and a molecular weight of 555.64 g/mol. Its IUPAC name is 10-(4,9-diamino-2-phenylbenzo[h]quinolin-1-ium-1-yl)decyl-trimethylazanium dichloride.

Molecular Properties

• Compound Name: 10-(4,9-diamino-2-phenylbenzo[h]quinolin-1-ium-1-yl)decyl-trimethylazanium dichloride
• PubChem CID: 45266444
• Molecular Formula: C32H44Cl2N4
• Molecular Weight: 555.64 g/mol
• Exact Mass: 554.29
• IUPAC Name: 10-(4,9-diamino-2-phenylbenzo[h]quinolin-1-ium-1-yl)decyl-trimethylazanium dichloride
• SMILES: C[N+](C)(C)CCCCCCCCCC[n+]1c(-c2ccccc2)cc(N)c2ccc3ccc(N)cc3c21.[Cl-].[Cl-]
• InChI: InChI=1S/C32H43N4.2ClH/c1-36(2,3)22-14-9-7-5-4-6-8-13-21-35-31(26-15-11-10-12-16-26)24-30(34)28-20-18-25-17-19-27(33)23-29(25)32(28)35;;/h10-12,15-20,23-24,34H,4-9,13-14,21-22,33H2,1-3H3;2*1H/q+1;;/p-1
• InChIKey: AEMSMRRKFDURDS-UHFFFAOYSA-M
• XLogP: 0.95
• TPSA: 55.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-(4,9-diamino-2-phenylbenzo[h]quinolin-1-ium-1-yl)decyl-trimethylazanium dichloride?

The IUPAC name of 10-(4,9-diamino-2-phenylbenzo[h]quinolin-1-ium-1-yl)decyl-trimethylazanium dichloride (CID 45266444) is 10-(4,9-diamino-2-phenylbenzo[h]quinolin-1-ium-1-yl)decyl-trimethylazanium dichloride.

What is the SMILES notation for 10-(4,9-diamino-2-phenylbenzo[h]quinolin-1-ium-1-yl)decyl-trimethylazanium dichloride?

The canonical SMILES for 10-(4,9-diamino-2-phenylbenzo[h]quinolin-1-ium-1-yl)decyl-trimethylazanium dichloride is C[N+](C)(C)CCCCCCCCCC[n+]1c(-c2ccccc2)cc(N)c2ccc3ccc(N)cc3c21.[Cl-].[Cl-].

What is the InChIKey of 10-(4,9-diamino-2-phenylbenzo[h]quinolin-1-ium-1-yl)decyl-trimethylazanium dichloride?

The InChIKey is AEMSMRRKFDURDS-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H43N4.2ClH/c1-36(2,3)22-14-9-7-5-4-6-8-13-21-35-31(26-15-11-10-12-16-26)24-30(34)28-20-18-25-17-19-27(33)23-29(25)32(28)35;;/h10-12,15-20,23-24,34H,4-9,13-14,21-22,33H2,1-3H3;2*1H/q+1;;/p-1.

What are the key properties of 10-(4,9-diamino-2-phenylbenzo[h]quinolin-1-ium-1-yl)decyl-trimethylazanium dichloride?

10-(4,9-diamino-2-phenylbenzo[h]quinolin-1-ium-1-yl)decyl-trimethylazanium dichloride has a molecular weight of 555.64 g/mol, XLogP of 0.95, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(4,9-diamino-2-phenylbenzo[h]quinolin-1-ium-1-yl)decyl-trimethylazanium dichloride is sourced from PubChem (CID 45266444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).