3-(1-acetylazepan-2-yl)prop-2-ynyl-trimethylazanium

C14H25N2O+ — CID 14761797

IUPAC3-(1-acetylazepan-2-yl)prop-2-ynyl-trimethylazanium
SMILESCC(=O)N1CCCCCC1C#CC[N+](C)(C)C
InChIInChI=1S/C14H25N2O/c1-13(17)15-11-7-5-6-9-14(15)10-8-12-16(2,3)4/h14H,5-7,9,11-12H2,1-4H3/q+1
InChIKeyBDPRKURSFHIECR-UHFFFAOYSA-N
MW237.37 g/mol
LogP1.49
Rot. Bonds1

About 3-(1-acetylazepan-2-yl)prop-2-ynyl-trimethylazanium

3-(1-acetylazepan-2-yl)prop-2-ynyl-trimethylazanium (PubChem CID 14761797) has the molecular formula C14H25N2O+ and a molecular weight of 237.37 g/mol. Its IUPAC name is 3-(1-acetylazepan-2-yl)prop-2-ynyl-trimethylazanium.

Molecular Properties

Compound Name3-(1-acetylazepan-2-yl)prop-2-ynyl-trimethylazanium
PubChem CID14761797
Molecular FormulaC14H25N2O+
Molecular Weight237.37 g/mol
Exact Mass237.20
IUPAC Name3-(1-acetylazepan-2-yl)prop-2-ynyl-trimethylazanium
SMILESCC(=O)N1CCCCCC1C#CC[N+](C)(C)C
InChIInChI=1S/C14H25N2O/c1-13(17)15-11-7-5-6-9-14(15)10-8-12-16(2,3)4/h14H,5-7,9,11-12H2,1-4H3/q+1
InChIKeyBDPRKURSFHIECR-UHFFFAOYSA-N
XLogP1.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-acetylazepan-2-yl)prop-2-ynyl-trimethylazanium?
The IUPAC name of 3-(1-acetylazepan-2-yl)prop-2-ynyl-trimethylazanium (CID 14761797) is 3-(1-acetylazepan-2-yl)prop-2-ynyl-trimethylazanium.
What is the SMILES notation for 3-(1-acetylazepan-2-yl)prop-2-ynyl-trimethylazanium?
The canonical SMILES for 3-(1-acetylazepan-2-yl)prop-2-ynyl-trimethylazanium is CC(=O)N1CCCCCC1C#CC[N+](C)(C)C.
What is the InChIKey of 3-(1-acetylazepan-2-yl)prop-2-ynyl-trimethylazanium?
The InChIKey is BDPRKURSFHIECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N2O/c1-13(17)15-11-7-5-6-9-14(15)10-8-12-16(2,3)4/h14H,5-7,9,11-12H2,1-4H3/q+1.
What are the key properties of 3-(1-acetylazepan-2-yl)prop-2-ynyl-trimethylazanium?
3-(1-acetylazepan-2-yl)prop-2-ynyl-trimethylazanium has a molecular weight of 237.37 g/mol, XLogP of 1.49, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-acetylazepan-2-yl)prop-2-ynyl-trimethylazanium is sourced from PubChem (CID 14761797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).