[(6aS)-10,11-diacetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-6-yl]methyl 2,2-dimethyldecanoate iodide

C34H46INO6 — CID 129180213

About [(6aS)-10,11-diacetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-6-yl]methyl 2,2-dimethyldecanoate iodide

[(6aS)-10,11-diacetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-6-yl]methyl 2,2-dimethyldecanoate iodide (PubChem CID 129180213) has the molecular formula C34H46INO6 and a molecular weight of 691.65 g/mol. Its IUPAC name is [(6aS)-10,11-diacetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-6-yl]methyl 2,2-dimethyldecanoate iodide.

Molecular Properties

• Compound Name: [(6aS)-10,11-diacetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-6-yl]methyl 2,2-dimethyldecanoate iodide
• PubChem CID: 129180213
• Molecular Formula: C34H46INO6
• Molecular Weight: 691.65 g/mol
• Exact Mass: 691.24
• IUPAC Name: [(6aS)-10,11-diacetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-6-yl]methyl 2,2-dimethyldecanoate iodide
• SMILES: CCCCCCCCC(C)(C)C(=O)OC[N+]1(C)CCc2cccc3c2[C@@H]1Cc1ccc(OC(C)=O)c(OC(C)=O)c1-3.[I-]
• InChI: InChI=1S/C34H46NO6.HI/c1-7-8-9-10-11-12-19-34(4,5)33(38)39-22-35(6)20-18-25-14-13-15-27-30(25)28(35)21-26-16-17-29(40-23(2)36)32(31(26)27)41-24(3)37;/h13-17,28H,7-12,18-22H2,1-6H3;1H/q+1;/p-1/t28-,35?;/m0./s1
• InChIKey: QNTGWVDHCYNSQG-ZYOSCQRFSA-M
• XLogP: 4.09
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.65
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(6aS)-10,11-diacetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-6-yl]methyl 2,2-dimethyldecanoate iodide?

The IUPAC name of [(6aS)-10,11-diacetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-6-yl]methyl 2,2-dimethyldecanoate iodide (CID 129180213) is [(6aS)-10,11-diacetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-6-yl]methyl 2,2-dimethyldecanoate iodide.

What is the SMILES notation for [(6aS)-10,11-diacetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-6-yl]methyl 2,2-dimethyldecanoate iodide?

The canonical SMILES for [(6aS)-10,11-diacetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-6-yl]methyl 2,2-dimethyldecanoate iodide is CCCCCCCCC(C)(C)C(=O)OC[N+]1(C)CCc2cccc3c2[C@@H]1Cc1ccc(OC(C)=O)c(OC(C)=O)c1-3.[I-].

What is the InChIKey of [(6aS)-10,11-diacetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-6-yl]methyl 2,2-dimethyldecanoate iodide?

The InChIKey is QNTGWVDHCYNSQG-ZYOSCQRFSA-M. The full InChI is InChI=1S/C34H46NO6.HI/c1-7-8-9-10-11-12-19-34(4,5)33(38)39-22-35(6)20-18-25-14-13-15-27-30(25)28(35)21-26-16-17-29(40-23(2)36)32(31(26)27)41-24(3)37;/h13-17,28H,7-12,18-22H2,1-6H3;1H/q+1;/p-1/t28-,35?;/m0./s1.

What are the key properties of [(6aS)-10,11-diacetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-6-yl]methyl 2,2-dimethyldecanoate iodide?

[(6aS)-10,11-diacetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-6-yl]methyl 2,2-dimethyldecanoate iodide has a molecular weight of 691.65 g/mol, XLogP of 4.09, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(6aS)-10,11-diacetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-6-yl]methyl 2,2-dimethyldecanoate iodide is sourced from PubChem (CID 129180213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).