2-(1-methylazepan-1-ium-1-yl)acetamide

C9H19N2O+ — CID 20666173

IUPAC2-(1-methylazepan-1-ium-1-yl)acetamide
SMILESC[N+]1(CC(N)=O)CCCCCC1
InChIInChI=1S/C9H18N2O/c1-11(8-9(10)12)6-4-2-3-5-7-11/h2-8H2,1H3,(H-,10,12)/p+1
InChIKeyUUMNITRTJZSFNS-UHFFFAOYSA-O
MW171.26 g/mol
LogP0.49
Rot. Bonds2

About 2-(1-methylazepan-1-ium-1-yl)acetamide

2-(1-methylazepan-1-ium-1-yl)acetamide (PubChem CID 20666173) has the molecular formula C9H19N2O+ and a molecular weight of 171.26 g/mol. Its IUPAC name is 2-(1-methylazepan-1-ium-1-yl)acetamide.

Molecular Properties

Compound Name2-(1-methylazepan-1-ium-1-yl)acetamide
PubChem CID20666173
Molecular FormulaC9H19N2O+
Molecular Weight171.26 g/mol
Exact Mass171.15
IUPAC Name2-(1-methylazepan-1-ium-1-yl)acetamide
SMILESC[N+]1(CC(N)=O)CCCCCC1
InChIInChI=1S/C9H18N2O/c1-11(8-9(10)12)6-4-2-3-5-7-11/h2-8H2,1H3,(H-,10,12)/p+1
InChIKeyUUMNITRTJZSFNS-UHFFFAOYSA-O
XLogP0.49
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.26
LogP ≤ 50.49
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 2-(1-methylazepan-1-ium-1-yl)acetamide?
The IUPAC name of 2-(1-methylazepan-1-ium-1-yl)acetamide (CID 20666173) is 2-(1-methylazepan-1-ium-1-yl)acetamide.
What is the SMILES notation for 2-(1-methylazepan-1-ium-1-yl)acetamide?
The canonical SMILES for 2-(1-methylazepan-1-ium-1-yl)acetamide is C[N+]1(CC(N)=O)CCCCCC1.
What is the InChIKey of 2-(1-methylazepan-1-ium-1-yl)acetamide?
The InChIKey is UUMNITRTJZSFNS-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H18N2O/c1-11(8-9(10)12)6-4-2-3-5-7-11/h2-8H2,1H3,(H-,10,12)/p+1.
What are the key properties of 2-(1-methylazepan-1-ium-1-yl)acetamide?
2-(1-methylazepan-1-ium-1-yl)acetamide has a molecular weight of 171.26 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylazepan-1-ium-1-yl)acetamide is sourced from PubChem (CID 20666173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).