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

C20H38Cl3N2O2+ — CID 11166706

IUPACazanium;(1S,3S,4R)-4-[(4S,7aR)-4-(aminomethyl)-1-(dichloromethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;hydrochloride
SMILESC[C@@]12CCC([C@@]3(C)CC[C@H](O)C[C@@H]3CO)[C@H](CN)C1CCC2=C(Cl)Cl.Cl.[NH4+]
InChIInChI=1S/C20H33Cl2NO2.ClH.H3N/c1-19(7-5-13(25)9-12(19)11-24)16-6-8-20(2)15(14(16)10-23)3-4-17(20)18(21)22;;/h12-16,24-25H,3-11,23H2,1-2H3;1H;1H3/p+1/t12-,13+,14-,15?,16?,19+,20-;;/m1../s1
InChIKeyNQXQKDSJHQKPPA-WHVJVUQASA-O
MW444.90 g/mol
LogP5.03
Rot. Bonds3

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

azanium;(1S,3S,4R)-4-[(4S,7aR)-4-(aminomethyl)-1-(dichloromethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;hydrochloride (PubChem CID 11166706) has the molecular formula C20H38Cl3N2O2+ and a molecular weight of 444.90 g/mol. Its IUPAC name is azanium;(1S,3S,4R)-4-[(4S,7aR)-4-(aminomethyl)-1-(dichloromethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;hydrochloride.

Molecular Properties

Compound Nameazanium;(1S,3S,4R)-4-[(4S,7aR)-4-(aminomethyl)-1-(dichloromethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;hydrochloride
PubChem CID11166706
Molecular FormulaC20H38Cl3N2O2+
Molecular Weight444.90 g/mol
Exact Mass443.20
IUPAC Nameazanium;(1S,3S,4R)-4-[(4S,7aR)-4-(aminomethyl)-1-(dichloromethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;hydrochloride
SMILESC[C@@]12CCC([C@@]3(C)CC[C@H](O)C[C@@H]3CO)[C@H](CN)C1CCC2=C(Cl)Cl.Cl.[NH4+]
InChIInChI=1S/C20H33Cl2NO2.ClH.H3N/c1-19(7-5-13(25)9-12(19)11-24)16-6-8-20(2)15(14(16)10-23)3-4-17(20)18(21)22;;/h12-16,24-25H,3-11,23H2,1-2H3;1H;1H3/p+1/t12-,13+,14-,15?,16?,19+,20-;;/m1../s1
InChIKeyNQXQKDSJHQKPPA-WHVJVUQASA-O
XLogP5.03
TPSA102.98 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.90
LogP ≤ 55.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze azanium;(1S,3S,4R)-4-[(4S,7aR)-4-(aminomethyl)-1-(dichloromethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;hydrochloride with MolForge

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Related Compounds

(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-(aminomethyl)-1,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 86270099
(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
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
[(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
(1S,3S,4S)-4-[(4R,7aS)-1-(dichloromethylidene)-4-(hydroxymethoxy)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-propylcyclohexan-1-ol
CID 129044642
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,2R,4R,5S)-4-[(4R,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-(hydroxymethyl)-4-methylcyclohexane-1,2-diol
CID 58103818
(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
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]methylcyanamide
CID 86269918
(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;N-[[(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]methyl]-2-methylbenzamide;2-methylbenzoic acid
CID 157419024
1-[[(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]methyl]-3-ethylurea
CID 90423314

Frequently Asked Questions

What is the IUPAC name of azanium;(1S,3S,4R)-4-[(4S,7aR)-4-(aminomethyl)-1-(dichloromethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;hydrochloride?
The IUPAC name of azanium;(1S,3S,4R)-4-[(4S,7aR)-4-(aminomethyl)-1-(dichloromethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;hydrochloride (CID 11166706) is azanium;(1S,3S,4R)-4-[(4S,7aR)-4-(aminomethyl)-1-(dichloromethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;hydrochloride.
What is the SMILES notation for azanium;(1S,3S,4R)-4-[(4S,7aR)-4-(aminomethyl)-1-(dichloromethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;hydrochloride?
The canonical SMILES for azanium;(1S,3S,4R)-4-[(4S,7aR)-4-(aminomethyl)-1-(dichloromethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;hydrochloride is C[C@@]12CCC([C@@]3(C)CC[C@H](O)C[C@@H]3CO)[C@H](CN)C1CCC2=C(Cl)Cl.Cl.[NH4+].
What is the InChIKey of azanium;(1S,3S,4R)-4-[(4S,7aR)-4-(aminomethyl)-1-(dichloromethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;hydrochloride?
The InChIKey is NQXQKDSJHQKPPA-WHVJVUQASA-O. The full InChI is InChI=1S/C20H33Cl2NO2.ClH.H3N/c1-19(7-5-13(25)9-12(19)11-24)16-6-8-20(2)15(14(16)10-23)3-4-17(20)18(21)22;;/h12-16,24-25H,3-11,23H2,1-2H3;1H;1H3/p+1/t12-,13+,14-,15?,16?,19+,20-;;/m1../s1.
What are the key properties of azanium;(1S,3S,4R)-4-[(4S,7aR)-4-(aminomethyl)-1-(dichloromethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;hydrochloride?
azanium;(1S,3S,4R)-4-[(4S,7aR)-4-(aminomethyl)-1-(dichloromethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;hydrochloride has a molecular weight of 444.90 g/mol, XLogP of 5.03, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azanium;(1S,3S,4R)-4-[(4S,7aR)-4-(aminomethyl)-1-(dichloromethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;hydrochloride is sourced from PubChem (CID 11166706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).