3-[2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide

C17H31N2O3+ — CID 163136862

IUPAC3-[2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide
SMILESO=C(C[NH+]1CCCC2CCCCC21)C1CCCC([NH+]([O-])O)C1
InChIInChI=1S/C17H30N2O3/c20-17(14-6-3-8-15(11-14)19(21)22)12-18-10-4-7-13-5-1-2-9-16(13)18/h13-16,19,21H,1-12H2/p+1
InChIKeyLPLLFTWSZSOGAH-UHFFFAOYSA-O
MW311.45 g/mol
LogP0.12
Rot. Bonds4

About 3-[2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide

3-[2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide (PubChem CID 163136862) has the molecular formula C17H31N2O3+ and a molecular weight of 311.45 g/mol. Its IUPAC name is 3-[2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide.

Molecular Properties

Compound Name3-[2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide
PubChem CID163136862
Molecular FormulaC17H31N2O3+
Molecular Weight311.45 g/mol
Exact Mass311.23
IUPAC Name3-[2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide
SMILESO=C(C[NH+]1CCCC2CCCCC21)C1CCCC([NH+]([O-])O)C1
InChIInChI=1S/C17H30N2O3/c20-17(14-6-3-8-15(11-14)19(21)22)12-18-10-4-7-13-5-1-2-9-16(13)18/h13-16,19,21H,1-12H2/p+1
InChIKeyLPLLFTWSZSOGAH-UHFFFAOYSA-O
XLogP0.12
TPSA69.24 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide?
The IUPAC name of 3-[2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide (CID 163136862) is 3-[2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide.
What is the SMILES notation for 3-[2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide?
The canonical SMILES for 3-[2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide is O=C(C[NH+]1CCCC2CCCCC21)C1CCCC([NH+]([O-])O)C1.
What is the InChIKey of 3-[2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide?
The InChIKey is LPLLFTWSZSOGAH-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H30N2O3/c20-17(14-6-3-8-15(11-14)19(21)22)12-18-10-4-7-13-5-1-2-9-16(13)18/h13-16,19,21H,1-12H2/p+1.
What are the key properties of 3-[2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide?
3-[2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide has a molecular weight of 311.45 g/mol, XLogP of 0.12, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide is sourced from PubChem (CID 163136862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).