azanium;(1S,3S,4R)-4-[(4S,7aR)-7a-methyl-4-(methylaminomethyl)-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;acetate

C23H44N2O4 — CID 11177418

About azanium;(1S,3S,4R)-4-[(4S,7aR)-7a-methyl-4-(methylaminomethyl)-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;acetate

azanium;(1S,3S,4R)-4-[(4S,7aR)-7a-methyl-4-(methylaminomethyl)-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;acetate (PubChem CID 11177418) has the molecular formula C23H44N2O4 and a molecular weight of 412.62 g/mol. Its IUPAC name is azanium;(1S,3S,4R)-4-[(4S,7aR)-7a-methyl-4-(methylaminomethyl)-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;acetate.

Molecular Properties

• Compound Name: azanium;(1S,3S,4R)-4-[(4S,7aR)-7a-methyl-4-(methylaminomethyl)-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;acetate
• PubChem CID: 11177418
• Molecular Formula: C23H44N2O4
• Molecular Weight: 412.62 g/mol
• Exact Mass: 412.33
• IUPAC Name: azanium;(1S,3S,4R)-4-[(4S,7aR)-7a-methyl-4-(methylaminomethyl)-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;acetate
• SMILES: C=C1CCC2[C@@H](CNC)C([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@@]12C.CC(=O)[O-].[NH4+]
• InChI: InChI=1S/C21H37NO2.C2H4O2.H3N/c1-14-5-6-18-17(12-22-4)19(8-10-20(14,18)2)21(3)9-7-16(24)11-15(21)13-23;1-2(3)4;/h15-19,22-24H,1,5-13H2,2-4H3;1H3,(H,3,4);1H3/t15-,16+,17-,18?,19?,20+,21+;;/m1../s1
• InChIKey: CCHOFMHFRDUFOH-CPGFPIIFSA-N
• XLogP: 2.50
• TPSA: 129.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.62
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of azanium;(1S,3S,4R)-4-[(4S,7aR)-7a-methyl-4-(methylaminomethyl)-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;acetate?

The IUPAC name of azanium;(1S,3S,4R)-4-[(4S,7aR)-7a-methyl-4-(methylaminomethyl)-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;acetate (CID 11177418) is azanium;(1S,3S,4R)-4-[(4S,7aR)-7a-methyl-4-(methylaminomethyl)-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;acetate.

What is the SMILES notation for azanium;(1S,3S,4R)-4-[(4S,7aR)-7a-methyl-4-(methylaminomethyl)-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;acetate?

The canonical SMILES for azanium;(1S,3S,4R)-4-[(4S,7aR)-7a-methyl-4-(methylaminomethyl)-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;acetate is C=C1CCC2[C@@H](CNC)C([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@@]12C.CC(=O)[O-].[NH4+].

What is the InChIKey of azanium;(1S,3S,4R)-4-[(4S,7aR)-7a-methyl-4-(methylaminomethyl)-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;acetate?

The InChIKey is CCHOFMHFRDUFOH-CPGFPIIFSA-N. The full InChI is InChI=1S/C21H37NO2.C2H4O2.H3N/c1-14-5-6-18-17(12-22-4)19(8-10-20(14,18)2)21(3)9-7-16(24)11-15(21)13-23;1-2(3)4;/h15-19,22-24H,1,5-13H2,2-4H3;1H3,(H,3,4);1H3/t15-,16+,17-,18?,19?,20+,21+;;/m1../s1.

What are the key properties of azanium;(1S,3S,4R)-4-[(4S,7aR)-7a-methyl-4-(methylaminomethyl)-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;acetate?

azanium;(1S,3S,4R)-4-[(4S,7aR)-7a-methyl-4-(methylaminomethyl)-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;acetate has a molecular weight of 412.62 g/mol, XLogP of 2.50, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for azanium;(1S,3S,4R)-4-[(4S,7aR)-7a-methyl-4-(methylaminomethyl)-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;acetate is sourced from PubChem (CID 11177418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).