(2-cyclohexyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-8-yl)methyl 3,4,5-trimethoxybenzoate;hydrogen sulfate

C25H39NO9S — CID 44655716

About (2-cyclohexyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-8-yl)methyl 3,4,5-trimethoxybenzoate;hydrogen sulfate

(2-cyclohexyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-8-yl)methyl 3,4,5-trimethoxybenzoate;hydrogen sulfate (PubChem CID 44655716) has the molecular formula C25H39NO9S and a molecular weight of 529.65 g/mol. Its IUPAC name is (2-cyclohexyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-8-yl)methyl 3,4,5-trimethoxybenzoate;hydrogen sulfate.

Molecular Properties

• Compound Name: (2-cyclohexyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-8-yl)methyl 3,4,5-trimethoxybenzoate;hydrogen sulfate
• PubChem CID: 44655716
• Molecular Formula: C25H39NO9S
• Molecular Weight: 529.65 g/mol
• Exact Mass: 529.23
• IUPAC Name: (2-cyclohexyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-8-yl)methyl 3,4,5-trimethoxybenzoate;hydrogen sulfate
• SMILES: COc1cc(C(=O)OCC2CCC[NH+]3CC(C4CCCCC4)CC23)cc(OC)c1OC.O=S(=O)([O-])O
• InChI: InChI=1S/C25H37NO5.H2O4S/c1-28-22-13-19(14-23(29-2)24(22)30-3)25(27)31-16-18-10-7-11-26-15-20(12-21(18)26)17-8-5-4-6-9-17;1-5(2,3)4/h13-14,17-18,20-21H,4-12,15-16H2,1-3H3;(H2,1,2,3,4)
• InChIKey: VSXXZRQYGJHXSM-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 135.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.65
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-cyclohexyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-8-yl)methyl 3,4,5-trimethoxybenzoate;hydrogen sulfate?

The IUPAC name of (2-cyclohexyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-8-yl)methyl 3,4,5-trimethoxybenzoate;hydrogen sulfate (CID 44655716) is (2-cyclohexyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-8-yl)methyl 3,4,5-trimethoxybenzoate;hydrogen sulfate.

What is the SMILES notation for (2-cyclohexyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-8-yl)methyl 3,4,5-trimethoxybenzoate;hydrogen sulfate?

The canonical SMILES for (2-cyclohexyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-8-yl)methyl 3,4,5-trimethoxybenzoate;hydrogen sulfate is COc1cc(C(=O)OCC2CCC[NH+]3CC(C4CCCCC4)CC23)cc(OC)c1OC.O=S(=O)([O-])O.

What is the InChIKey of (2-cyclohexyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-8-yl)methyl 3,4,5-trimethoxybenzoate;hydrogen sulfate?

The InChIKey is VSXXZRQYGJHXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO5.H2O4S/c1-28-22-13-19(14-23(29-2)24(22)30-3)25(27)31-16-18-10-7-11-26-15-20(12-21(18)26)17-8-5-4-6-9-17;1-5(2,3)4/h13-14,17-18,20-21H,4-12,15-16H2,1-3H3;(H2,1,2,3,4).

What are the key properties of (2-cyclohexyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-8-yl)methyl 3,4,5-trimethoxybenzoate;hydrogen sulfate?

(2-cyclohexyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-8-yl)methyl 3,4,5-trimethoxybenzoate;hydrogen sulfate has a molecular weight of 529.65 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2-cyclohexyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-8-yl)methyl 3,4,5-trimethoxybenzoate;hydrogen sulfate is sourced from PubChem (CID 44655716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).