1-[2-(azepan-1-ium-1-yl)ethyl]-3,5,7-trimethyl-3H-azepin-2-one chloride

C17H29ClN2O — CID 15494

IUPAC1-[2-(azepan-1-ium-1-yl)ethyl]-3,5,7-trimethyl-3H-azepin-2-one chloride
SMILESCC1=CC(C)C(=O)N(CC[NH+]2CCCCCC2)C(C)=C1.[Cl-]
InChIInChI=1S/C17H28N2O.ClH/c1-14-12-15(2)17(20)19(16(3)13-14)11-10-18-8-6-4-5-7-9-18;/h12-13,15H,4-11H2,1-3H3;1H
InChIKeyZHXLAGJLJDTKKK-UHFFFAOYSA-N
MW312.89 g/mol
LogP-1.22
Rot. Bonds3

About 1-[2-(azepan-1-ium-1-yl)ethyl]-3,5,7-trimethyl-3H-azepin-2-one chloride

1-[2-(azepan-1-ium-1-yl)ethyl]-3,5,7-trimethyl-3H-azepin-2-one chloride (PubChem CID 15494) has the molecular formula C17H29ClN2O and a molecular weight of 312.89 g/mol. Its IUPAC name is 1-[2-(azepan-1-ium-1-yl)ethyl]-3,5,7-trimethyl-3H-azepin-2-one chloride.

Molecular Properties

Compound Name1-[2-(azepan-1-ium-1-yl)ethyl]-3,5,7-trimethyl-3H-azepin-2-one chloride
PubChem CID15494
Molecular FormulaC17H29ClN2O
Molecular Weight312.89 g/mol
Exact Mass312.20
IUPAC Name1-[2-(azepan-1-ium-1-yl)ethyl]-3,5,7-trimethyl-3H-azepin-2-one chloride
SMILESCC1=CC(C)C(=O)N(CC[NH+]2CCCCCC2)C(C)=C1.[Cl-]
InChIInChI=1S/C17H28N2O.ClH/c1-14-12-15(2)17(20)19(16(3)13-14)11-10-18-8-6-4-5-7-9-18;/h12-13,15H,4-11H2,1-3H3;1H
InChIKeyZHXLAGJLJDTKKK-UHFFFAOYSA-N
XLogP-1.22
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.89
LogP ≤ 5-1.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-ium-1-yl)ethyl]-3,5,7-trimethyl-3H-azepin-2-one chloride?
The IUPAC name of 1-[2-(azepan-1-ium-1-yl)ethyl]-3,5,7-trimethyl-3H-azepin-2-one chloride (CID 15494) is 1-[2-(azepan-1-ium-1-yl)ethyl]-3,5,7-trimethyl-3H-azepin-2-one chloride.
What is the SMILES notation for 1-[2-(azepan-1-ium-1-yl)ethyl]-3,5,7-trimethyl-3H-azepin-2-one chloride?
The canonical SMILES for 1-[2-(azepan-1-ium-1-yl)ethyl]-3,5,7-trimethyl-3H-azepin-2-one chloride is CC1=CC(C)C(=O)N(CC[NH+]2CCCCCC2)C(C)=C1.[Cl-].
What is the InChIKey of 1-[2-(azepan-1-ium-1-yl)ethyl]-3,5,7-trimethyl-3H-azepin-2-one chloride?
The InChIKey is ZHXLAGJLJDTKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O.ClH/c1-14-12-15(2)17(20)19(16(3)13-14)11-10-18-8-6-4-5-7-9-18;/h12-13,15H,4-11H2,1-3H3;1H.
What are the key properties of 1-[2-(azepan-1-ium-1-yl)ethyl]-3,5,7-trimethyl-3H-azepin-2-one chloride?
1-[2-(azepan-1-ium-1-yl)ethyl]-3,5,7-trimethyl-3H-azepin-2-one chloride has a molecular weight of 312.89 g/mol, XLogP of -1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-ium-1-yl)ethyl]-3,5,7-trimethyl-3H-azepin-2-one chloride is sourced from PubChem (CID 15494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).