1,1,3-trimethylazepan-1-ium-3-ol

C9H20NO+ — CID 174289209

IUPAC1,1,3-trimethylazepan-1-ium-3-ol
SMILESCC1(O)CCCC[N+](C)(C)C1
InChIInChI=1S/C9H20NO/c1-9(11)6-4-5-7-10(2,3)8-9/h11H,4-8H2,1-3H3/q+1
InChIKeyLGPQLGCJWKOTEZ-UHFFFAOYSA-N
MW158.26 g/mol
LogP1.00
Rot. Bonds

About 1,1,3-trimethylazepan-1-ium-3-ol

1,1,3-trimethylazepan-1-ium-3-ol (PubChem CID 174289209) has the molecular formula C9H20NO+ and a molecular weight of 158.26 g/mol. Its IUPAC name is 1,1,3-trimethylazepan-1-ium-3-ol.

Molecular Properties

Compound Name1,1,3-trimethylazepan-1-ium-3-ol
PubChem CID174289209
Molecular FormulaC9H20NO+
Molecular Weight158.26 g/mol
Exact Mass158.15
IUPAC Name1,1,3-trimethylazepan-1-ium-3-ol
SMILESCC1(O)CCCC[N+](C)(C)C1
InChIInChI=1S/C9H20NO/c1-9(11)6-4-5-7-10(2,3)8-9/h11H,4-8H2,1-3H3/q+1
InChIKeyLGPQLGCJWKOTEZ-UHFFFAOYSA-N
XLogP1.00
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.26
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,3-trimethylazepan-1-ium-3-ol?
The IUPAC name of 1,1,3-trimethylazepan-1-ium-3-ol (CID 174289209) is 1,1,3-trimethylazepan-1-ium-3-ol.
What is the SMILES notation for 1,1,3-trimethylazepan-1-ium-3-ol?
The canonical SMILES for 1,1,3-trimethylazepan-1-ium-3-ol is CC1(O)CCCC[N+](C)(C)C1.
What is the InChIKey of 1,1,3-trimethylazepan-1-ium-3-ol?
The InChIKey is LGPQLGCJWKOTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20NO/c1-9(11)6-4-5-7-10(2,3)8-9/h11H,4-8H2,1-3H3/q+1.
What are the key properties of 1,1,3-trimethylazepan-1-ium-3-ol?
1,1,3-trimethylazepan-1-ium-3-ol has a molecular weight of 158.26 g/mol, XLogP of 1.00, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-trimethylazepan-1-ium-3-ol is sourced from PubChem (CID 174289209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).