(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-ol;methyl(trioctyl)azanium;chloride

C35H74ClNO — CID 175356300

IUPAC(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-ol;methyl(trioctyl)azanium;chloride
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O.CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.[Cl-]
InChIInChI=1S/C25H54N.C10H20O.ClH/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;1-7(2)9-5-4-8(3)6-10(9)11;/h5-25H2,1-4H3;7-11H,4-6H2,1-3H3;1H/q+1;;/p-1/t;8-,9+,10-;/m.1./s1
InChIKeySJBNTNYAECFMLK-BNQZSFGLSA-M
MW560.44 g/mol
LogP7.96
Rot. Bonds22

About (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-ol;methyl(trioctyl)azanium;chloride

(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-ol;methyl(trioctyl)azanium;chloride (PubChem CID 175356300) has the molecular formula C35H74ClNO and a molecular weight of 560.44 g/mol. Its IUPAC name is (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-ol;methyl(trioctyl)azanium;chloride.

Molecular Properties

Compound Name(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-ol;methyl(trioctyl)azanium;chloride
PubChem CID175356300
Molecular FormulaC35H74ClNO
Molecular Weight560.44 g/mol
Exact Mass559.55
IUPAC Name(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-ol;methyl(trioctyl)azanium;chloride
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O.CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.[Cl-]
InChIInChI=1S/C25H54N.C10H20O.ClH/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;1-7(2)9-5-4-8(3)6-10(9)11;/h5-25H2,1-4H3;7-11H,4-6H2,1-3H3;1H/q+1;;/p-1/t;8-,9+,10-;/m.1./s1
InChIKeySJBNTNYAECFMLK-BNQZSFGLSA-M
XLogP7.96
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.44
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-ol;methyl(trioctyl)azanium;chloride?
The IUPAC name of (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-ol;methyl(trioctyl)azanium;chloride (CID 175356300) is (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-ol;methyl(trioctyl)azanium;chloride.
What is the SMILES notation for (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-ol;methyl(trioctyl)azanium;chloride?
The canonical SMILES for (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-ol;methyl(trioctyl)azanium;chloride is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O.CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.[Cl-].
What is the InChIKey of (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-ol;methyl(trioctyl)azanium;chloride?
The InChIKey is SJBNTNYAECFMLK-BNQZSFGLSA-M. The full InChI is InChI=1S/C25H54N.C10H20O.ClH/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;1-7(2)9-5-4-8(3)6-10(9)11;/h5-25H2,1-4H3;7-11H,4-6H2,1-3H3;1H/q+1;;/p-1/t;8-,9+,10-;/m.1./s1.
What are the key properties of (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-ol;methyl(trioctyl)azanium;chloride?
(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-ol;methyl(trioctyl)azanium;chloride has a molecular weight of 560.44 g/mol, XLogP of 7.96, 22 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-ol;methyl(trioctyl)azanium;chloride is sourced from PubChem (CID 175356300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).