benzyl-[[3-[2-(5-methoxycarbonyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]furan-2-yl]methyl]-dimethylazanium chloride

C31H44ClNO3 — CID 44661854

About benzyl-[[3-[2-(5-methoxycarbonyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]furan-2-yl]methyl]-dimethylazanium chloride

benzyl-[[3-[2-(5-methoxycarbonyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]furan-2-yl]methyl]-dimethylazanium chloride (PubChem CID 44661854) has the molecular formula C31H44ClNO3 and a molecular weight of 514.15 g/mol. Its IUPAC name is benzyl-[[3-[2-(5-methoxycarbonyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]furan-2-yl]methyl]-dimethylazanium chloride.

Molecular Properties

• Compound Name: benzyl-[[3-[2-(5-methoxycarbonyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]furan-2-yl]methyl]-dimethylazanium chloride
• PubChem CID: 44661854
• Molecular Formula: C31H44ClNO3
• Molecular Weight: 514.15 g/mol
• Exact Mass: 513.30
• IUPAC Name: benzyl-[[3-[2-(5-methoxycarbonyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]furan-2-yl]methyl]-dimethylazanium chloride
• SMILES: C=C1CCC2C(C)(C(=O)OC)CCCC2(C)C1CCc1ccoc1C[N+](C)(C)Cc1ccccc1.[Cl-]
• InChI: InChI=1S/C31H44NO3.ClH/c1-23-13-16-28-30(2,18-10-19-31(28,3)29(33)34-6)26(23)15-14-25-17-20-35-27(25)22-32(4,5)21-24-11-8-7-9-12-24;/h7-9,11-12,17,20,26,28H,1,10,13-16,18-19,21-22H2,2-6H3;1H/q+1;/p-1
• InChIKey: RQDGCMNXBIHAER-UHFFFAOYSA-M
• XLogP: 3.94
• TPSA: 39.44 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.15
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl-[[3-[2-(5-methoxycarbonyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]furan-2-yl]methyl]-dimethylazanium chloride?

The IUPAC name of benzyl-[[3-[2-(5-methoxycarbonyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]furan-2-yl]methyl]-dimethylazanium chloride (CID 44661854) is benzyl-[[3-[2-(5-methoxycarbonyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]furan-2-yl]methyl]-dimethylazanium chloride.

What is the SMILES notation for benzyl-[[3-[2-(5-methoxycarbonyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]furan-2-yl]methyl]-dimethylazanium chloride?

The canonical SMILES for benzyl-[[3-[2-(5-methoxycarbonyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]furan-2-yl]methyl]-dimethylazanium chloride is C=C1CCC2C(C)(C(=O)OC)CCCC2(C)C1CCc1ccoc1C[N+](C)(C)Cc1ccccc1.[Cl-].

What is the InChIKey of benzyl-[[3-[2-(5-methoxycarbonyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]furan-2-yl]methyl]-dimethylazanium chloride?

The InChIKey is RQDGCMNXBIHAER-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H44NO3.ClH/c1-23-13-16-28-30(2,18-10-19-31(28,3)29(33)34-6)26(23)15-14-25-17-20-35-27(25)22-32(4,5)21-24-11-8-7-9-12-24;/h7-9,11-12,17,20,26,28H,1,10,13-16,18-19,21-22H2,2-6H3;1H/q+1;/p-1.

What are the key properties of benzyl-[[3-[2-(5-methoxycarbonyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]furan-2-yl]methyl]-dimethylazanium chloride?

benzyl-[[3-[2-(5-methoxycarbonyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]furan-2-yl]methyl]-dimethylazanium chloride has a molecular weight of 514.15 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[[3-[2-(5-methoxycarbonyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]furan-2-yl]methyl]-dimethylazanium chloride is sourced from PubChem (CID 44661854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).