azanium;(4S,7aR)-5-[(1S,2S,4S)-2-(2-amino-2-cyclohexylethyl)-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol;acetate

C28H52N2O4 — CID 11375057

IUPACazanium;(4S,7aR)-5-[(1S,2S,4S)-2-(2-amino-2-cyclohexylethyl)-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol;acetate
SMILESC=C1CCC2[C@@H](O)C([C@@]3(C)CC[C@H](O)C[C@@H]3CC(N)C3CCCCC3)CC[C@@]12C.CC(=O)[O-].[NH4+]
InChIInChI=1S/C26H45NO2.C2H4O2.H3N/c1-17-9-10-21-24(29)22(12-14-25(17,21)2)26(3)13-11-20(28)15-19(26)16-23(27)18-7-5-4-6-8-18;1-2(3)4;/h18-24,28-29H,1,4-16,27H2,2-3H3;1H3,(H,3,4);1H3/t19-,20+,21?,22?,23?,24-,25+,26+;;/m1../s1
InChIKeyPUZFVSWLJCWERR-CHZUWQSOSA-N
MW480.73 g/mol
LogP4.33
Rot. Bonds4

About azanium;(4S,7aR)-5-[(1S,2S,4S)-2-(2-amino-2-cyclohexylethyl)-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol;acetate

azanium;(4S,7aR)-5-[(1S,2S,4S)-2-(2-amino-2-cyclohexylethyl)-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol;acetate (PubChem CID 11375057) has the molecular formula C28H52N2O4 and a molecular weight of 480.73 g/mol. Its IUPAC name is azanium;(4S,7aR)-5-[(1S,2S,4S)-2-(2-amino-2-cyclohexylethyl)-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol;acetate.

Molecular Properties

Compound Nameazanium;(4S,7aR)-5-[(1S,2S,4S)-2-(2-amino-2-cyclohexylethyl)-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol;acetate
PubChem CID11375057
Molecular FormulaC28H52N2O4
Molecular Weight480.73 g/mol
Exact Mass480.39
IUPAC Nameazanium;(4S,7aR)-5-[(1S,2S,4S)-2-(2-amino-2-cyclohexylethyl)-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol;acetate
SMILESC=C1CCC2[C@@H](O)C([C@@]3(C)CC[C@H](O)C[C@@H]3CC(N)C3CCCCC3)CC[C@@]12C.CC(=O)[O-].[NH4+]
InChIInChI=1S/C26H45NO2.C2H4O2.H3N/c1-17-9-10-21-24(29)22(12-14-25(17,21)2)26(3)13-11-20(28)15-19(26)16-23(27)18-7-5-4-6-8-18;1-2(3)4;/h18-24,28-29H,1,4-16,27H2,2-3H3;1H3,(H,3,4);1H3/t19-,20+,21?,22?,23?,24-,25+,26+;;/m1../s1
InChIKeyPUZFVSWLJCWERR-CHZUWQSOSA-N
XLogP4.33
TPSA143.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.73
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze azanium;(4S,7aR)-5-[(1S,2S,4S)-2-(2-amino-2-cyclohexylethyl)-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol;acetate with MolForge

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Related Compounds

(4S,7aR)-5-[(1S,2S,4S)-2-(2-amino-4-methylpentyl)-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
CID 11259565
5-[4-hydroxy-1-methyl-2-(pyrrolidin-1-ylmethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
CID 66838188
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
(1S,3S,4R)-4-[(4S,7aR)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 11427263
(4R)-5-[2-[(Z)-3-(4-chlorophenyl)prop-2-enyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol;ethane
CID 142951380
2-[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]acetamide
CID 90423369
bis((1S,3S,4R)-4-[(4R,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-[(cyclopentylamino)methyl]-4-methylcyclohexan-1-ol);methane
CID 161004736
[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methylazanium
CID 140760677
[(7aS)-5-[(1R,2S,4S)-2,4-dihydroxy-1-methylcyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate;(1S,3S,4R)-4-[(4S,7aS)-4-hydroxy-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol
CID 159347701
(4S,7aR)-5-[(1S,2S,4S)-2-[(furan-2-ylmethylamino)methyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
CID 11155515
(3aR,4R,5R,7aS)-5-[(1S,2R,4S)-1,4-dimethyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol;[(3aR,4R,5R,7aS)-5-[(1S,2R,4S)-1,4-dimethyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate;[(3aR,4R,5R,7aS)-5-[(1S,2R,4S)-2-(2-hydroxyethyl)-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate;(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-hydroxy-1-methyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
CID 161390281
(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-[(cyclopropylmethylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 90423729

Frequently Asked Questions

What is the IUPAC name of azanium;(4S,7aR)-5-[(1S,2S,4S)-2-(2-amino-2-cyclohexylethyl)-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol;acetate?
The IUPAC name of azanium;(4S,7aR)-5-[(1S,2S,4S)-2-(2-amino-2-cyclohexylethyl)-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol;acetate (CID 11375057) is azanium;(4S,7aR)-5-[(1S,2S,4S)-2-(2-amino-2-cyclohexylethyl)-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol;acetate.
What is the SMILES notation for azanium;(4S,7aR)-5-[(1S,2S,4S)-2-(2-amino-2-cyclohexylethyl)-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol;acetate?
The canonical SMILES for azanium;(4S,7aR)-5-[(1S,2S,4S)-2-(2-amino-2-cyclohexylethyl)-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol;acetate is C=C1CCC2[C@@H](O)C([C@@]3(C)CC[C@H](O)C[C@@H]3CC(N)C3CCCCC3)CC[C@@]12C.CC(=O)[O-].[NH4+].
What is the InChIKey of azanium;(4S,7aR)-5-[(1S,2S,4S)-2-(2-amino-2-cyclohexylethyl)-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol;acetate?
The InChIKey is PUZFVSWLJCWERR-CHZUWQSOSA-N. The full InChI is InChI=1S/C26H45NO2.C2H4O2.H3N/c1-17-9-10-21-24(29)22(12-14-25(17,21)2)26(3)13-11-20(28)15-19(26)16-23(27)18-7-5-4-6-8-18;1-2(3)4;/h18-24,28-29H,1,4-16,27H2,2-3H3;1H3,(H,3,4);1H3/t19-,20+,21?,22?,23?,24-,25+,26+;;/m1../s1.
What are the key properties of azanium;(4S,7aR)-5-[(1S,2S,4S)-2-(2-amino-2-cyclohexylethyl)-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol;acetate?
azanium;(4S,7aR)-5-[(1S,2S,4S)-2-(2-amino-2-cyclohexylethyl)-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol;acetate has a molecular weight of 480.73 g/mol, XLogP of 4.33, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azanium;(4S,7aR)-5-[(1S,2S,4S)-2-(2-amino-2-cyclohexylethyl)-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol;acetate is sourced from PubChem (CID 11375057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).