1-[3-(azepan-1-ium-1-yl)prop-1-ynyl]cyclohexan-1-ol

C15H26NO+ — CID 3606071

IUPAC1-[3-(azepan-1-ium-1-yl)prop-1-ynyl]cyclohexan-1-ol
SMILESOC1(C#CC[NH+]2CCCCCC2)CCCCC1
InChIInChI=1S/C15H25NO/c17-15(9-4-3-5-10-15)11-8-14-16-12-6-1-2-7-13-16/h17H,1-7,9-10,12-14H2/p+1
InChIKeyKIZAODKUFDDCRP-UHFFFAOYSA-O
MW236.38 g/mol
LogP1.14
Rot. Bonds1

About 1-[3-(azepan-1-ium-1-yl)prop-1-ynyl]cyclohexan-1-ol

1-[3-(azepan-1-ium-1-yl)prop-1-ynyl]cyclohexan-1-ol (PubChem CID 3606071) has the molecular formula C15H26NO+ and a molecular weight of 236.38 g/mol. Its IUPAC name is 1-[3-(azepan-1-ium-1-yl)prop-1-ynyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[3-(azepan-1-ium-1-yl)prop-1-ynyl]cyclohexan-1-ol
PubChem CID3606071
Molecular FormulaC15H26NO+
Molecular Weight236.38 g/mol
Exact Mass236.20
IUPAC Name1-[3-(azepan-1-ium-1-yl)prop-1-ynyl]cyclohexan-1-ol
SMILESOC1(C#CC[NH+]2CCCCCC2)CCCCC1
InChIInChI=1S/C15H25NO/c17-15(9-4-3-5-10-15)11-8-14-16-12-6-1-2-7-13-16/h17H,1-7,9-10,12-14H2/p+1
InChIKeyKIZAODKUFDDCRP-UHFFFAOYSA-O
XLogP1.14
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-ium-1-yl)prop-1-ynyl]cyclohexan-1-ol?
The IUPAC name of 1-[3-(azepan-1-ium-1-yl)prop-1-ynyl]cyclohexan-1-ol (CID 3606071) is 1-[3-(azepan-1-ium-1-yl)prop-1-ynyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[3-(azepan-1-ium-1-yl)prop-1-ynyl]cyclohexan-1-ol?
The canonical SMILES for 1-[3-(azepan-1-ium-1-yl)prop-1-ynyl]cyclohexan-1-ol is OC1(C#CC[NH+]2CCCCCC2)CCCCC1.
What is the InChIKey of 1-[3-(azepan-1-ium-1-yl)prop-1-ynyl]cyclohexan-1-ol?
The InChIKey is KIZAODKUFDDCRP-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H25NO/c17-15(9-4-3-5-10-15)11-8-14-16-12-6-1-2-7-13-16/h17H,1-7,9-10,12-14H2/p+1.
What are the key properties of 1-[3-(azepan-1-ium-1-yl)prop-1-ynyl]cyclohexan-1-ol?
1-[3-(azepan-1-ium-1-yl)prop-1-ynyl]cyclohexan-1-ol has a molecular weight of 236.38 g/mol, XLogP of 1.14, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-ium-1-yl)prop-1-ynyl]cyclohexan-1-ol is sourced from PubChem (CID 3606071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).