4-[4-[[2-(dimethylamino)ethylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol

C23H42N2O2 — CID 66838165

IUPAC4-[4-[[2-(dimethylamino)ethylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol
SMILESC=C1CCC2C(CNCCN(C)C)C(C3(C)CCC(O)CC3O)CCC12C
InChIInChI=1S/C23H42N2O2/c1-16-6-7-19-18(15-24-12-13-25(4)5)20(9-11-22(16,19)2)23(3)10-8-17(26)14-21(23)27/h17-21,24,26-27H,1,6-15H2,2-5H3
InChIKeyXRLXBUOZDQXAIR-UHFFFAOYSA-N
MW378.60 g/mol
LogP3.05
Rot. Bonds6

About 4-[4-[[2-(dimethylamino)ethylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol

4-[4-[[2-(dimethylamino)ethylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol (PubChem CID 66838165) has the molecular formula C23H42N2O2 and a molecular weight of 378.60 g/mol. Its IUPAC name is 4-[4-[[2-(dimethylamino)ethylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol.

Molecular Properties

Compound Name4-[4-[[2-(dimethylamino)ethylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol
PubChem CID66838165
Molecular FormulaC23H42N2O2
Molecular Weight378.60 g/mol
Exact Mass378.32
IUPAC Name4-[4-[[2-(dimethylamino)ethylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol
SMILESC=C1CCC2C(CNCCN(C)C)C(C3(C)CCC(O)CC3O)CCC12C
InChIInChI=1S/C23H42N2O2/c1-16-6-7-19-18(15-24-12-13-25(4)5)20(9-11-22(16,19)2)23(3)10-8-17(26)14-21(23)27/h17-21,24,26-27H,1,6-15H2,2-5H3
InChIKeyXRLXBUOZDQXAIR-UHFFFAOYSA-N
XLogP3.05
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.60
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(dimethylamino)ethylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol?
The IUPAC name of 4-[4-[[2-(dimethylamino)ethylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol (CID 66838165) is 4-[4-[[2-(dimethylamino)ethylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol.
What is the SMILES notation for 4-[4-[[2-(dimethylamino)ethylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol?
The canonical SMILES for 4-[4-[[2-(dimethylamino)ethylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol is C=C1CCC2C(CNCCN(C)C)C(C3(C)CCC(O)CC3O)CCC12C.
What is the InChIKey of 4-[4-[[2-(dimethylamino)ethylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol?
The InChIKey is XRLXBUOZDQXAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N2O2/c1-16-6-7-19-18(15-24-12-13-25(4)5)20(9-11-22(16,19)2)23(3)10-8-17(26)14-21(23)27/h17-21,24,26-27H,1,6-15H2,2-5H3.
What are the key properties of 4-[4-[[2-(dimethylamino)ethylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol?
4-[4-[[2-(dimethylamino)ethylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol has a molecular weight of 378.60 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(dimethylamino)ethylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol is sourced from PubChem (CID 66838165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).