3,5,7-trimethyl-1-(2-pyrrolidin-1-ium-1-ylethyl)-3H-azepin-2-one chloride

C15H25ClN2O — CID 15490

IUPAC3,5,7-trimethyl-1-(2-pyrrolidin-1-ium-1-ylethyl)-3H-azepin-2-one chloride
SMILESCC1=CC(C)C(=O)N(CC[NH+]2CCCC2)C(C)=C1.[Cl-]
InChIInChI=1S/C15H24N2O.ClH/c1-12-10-13(2)15(18)17(14(3)11-12)9-8-16-6-4-5-7-16;/h10-11,13H,4-9H2,1-3H3;1H
InChIKeyAOYDZSZBBNGRNX-UHFFFAOYSA-N
MW284.83 g/mol
LogP-2.00
Rot. Bonds3

About 3,5,7-trimethyl-1-(2-pyrrolidin-1-ium-1-ylethyl)-3H-azepin-2-one chloride

3,5,7-trimethyl-1-(2-pyrrolidin-1-ium-1-ylethyl)-3H-azepin-2-one chloride (PubChem CID 15490) has the molecular formula C15H25ClN2O and a molecular weight of 284.83 g/mol. Its IUPAC name is 3,5,7-trimethyl-1-(2-pyrrolidin-1-ium-1-ylethyl)-3H-azepin-2-one chloride.

Molecular Properties

Compound Name3,5,7-trimethyl-1-(2-pyrrolidin-1-ium-1-ylethyl)-3H-azepin-2-one chloride
PubChem CID15490
Molecular FormulaC15H25ClN2O
Molecular Weight284.83 g/mol
Exact Mass284.17
IUPAC Name3,5,7-trimethyl-1-(2-pyrrolidin-1-ium-1-ylethyl)-3H-azepin-2-one chloride
SMILESCC1=CC(C)C(=O)N(CC[NH+]2CCCC2)C(C)=C1.[Cl-]
InChIInChI=1S/C15H24N2O.ClH/c1-12-10-13(2)15(18)17(14(3)11-12)9-8-16-6-4-5-7-16;/h10-11,13H,4-9H2,1-3H3;1H
InChIKeyAOYDZSZBBNGRNX-UHFFFAOYSA-N
XLogP-2.00
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.83
LogP ≤ 5-2.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,5,7-trimethyl-1-(2-pyrrolidin-1-ium-1-ylethyl)-3H-azepin-2-one chloride?
The IUPAC name of 3,5,7-trimethyl-1-(2-pyrrolidin-1-ium-1-ylethyl)-3H-azepin-2-one chloride (CID 15490) is 3,5,7-trimethyl-1-(2-pyrrolidin-1-ium-1-ylethyl)-3H-azepin-2-one chloride.
What is the SMILES notation for 3,5,7-trimethyl-1-(2-pyrrolidin-1-ium-1-ylethyl)-3H-azepin-2-one chloride?
The canonical SMILES for 3,5,7-trimethyl-1-(2-pyrrolidin-1-ium-1-ylethyl)-3H-azepin-2-one chloride is CC1=CC(C)C(=O)N(CC[NH+]2CCCC2)C(C)=C1.[Cl-].
What is the InChIKey of 3,5,7-trimethyl-1-(2-pyrrolidin-1-ium-1-ylethyl)-3H-azepin-2-one chloride?
The InChIKey is AOYDZSZBBNGRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O.ClH/c1-12-10-13(2)15(18)17(14(3)11-12)9-8-16-6-4-5-7-16;/h10-11,13H,4-9H2,1-3H3;1H.
What are the key properties of 3,5,7-trimethyl-1-(2-pyrrolidin-1-ium-1-ylethyl)-3H-azepin-2-one chloride?
3,5,7-trimethyl-1-(2-pyrrolidin-1-ium-1-ylethyl)-3H-azepin-2-one chloride has a molecular weight of 284.83 g/mol, XLogP of -2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,7-trimethyl-1-(2-pyrrolidin-1-ium-1-ylethyl)-3H-azepin-2-one chloride is sourced from PubChem (CID 15490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).