1,1-dipropylazepan-1-ium-2-ol

C12H26NO+ — CID 66870446

IUPAC1,1-dipropylazepan-1-ium-2-ol
SMILESCCC[N+]1(CCC)CCCCCC1O
InChIInChI=1S/C12H26NO/c1-3-9-13(10-4-2)11-7-5-6-8-12(13)14/h12,14H,3-11H2,1-2H3/q+1
InChIKeyYBWKBZLZQIFNEG-UHFFFAOYSA-N
MW200.35 g/mol
LogP2.52
Rot. Bonds4

About 1,1-dipropylazepan-1-ium-2-ol

1,1-dipropylazepan-1-ium-2-ol (PubChem CID 66870446) has the molecular formula C12H26NO+ and a molecular weight of 200.35 g/mol. Its IUPAC name is 1,1-dipropylazepan-1-ium-2-ol.

Molecular Properties

Compound Name1,1-dipropylazepan-1-ium-2-ol
PubChem CID66870446
Molecular FormulaC12H26NO+
Molecular Weight200.35 g/mol
Exact Mass200.20
IUPAC Name1,1-dipropylazepan-1-ium-2-ol
SMILESCCC[N+]1(CCC)CCCCCC1O
InChIInChI=1S/C12H26NO/c1-3-9-13(10-4-2)11-7-5-6-8-12(13)14/h12,14H,3-11H2,1-2H3/q+1
InChIKeyYBWKBZLZQIFNEG-UHFFFAOYSA-N
XLogP2.52
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 52.52
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-dipropylazepan-1-ium-2-ol?
The IUPAC name of 1,1-dipropylazepan-1-ium-2-ol (CID 66870446) is 1,1-dipropylazepan-1-ium-2-ol.
What is the SMILES notation for 1,1-dipropylazepan-1-ium-2-ol?
The canonical SMILES for 1,1-dipropylazepan-1-ium-2-ol is CCC[N+]1(CCC)CCCCCC1O.
What is the InChIKey of 1,1-dipropylazepan-1-ium-2-ol?
The InChIKey is YBWKBZLZQIFNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26NO/c1-3-9-13(10-4-2)11-7-5-6-8-12(13)14/h12,14H,3-11H2,1-2H3/q+1.
What are the key properties of 1,1-dipropylazepan-1-ium-2-ol?
1,1-dipropylazepan-1-ium-2-ol has a molecular weight of 200.35 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dipropylazepan-1-ium-2-ol is sourced from PubChem (CID 66870446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).