2-propylazepan-1-ium-4-one

C9H18NO+ — CID 170528966

IUPAC2-propylazepan-1-ium-4-one
SMILESCCCC1CC(=O)CCC[NH2+]1
InChIInChI=1S/C9H17NO/c1-2-4-8-7-9(11)5-3-6-10-8/h8,10H,2-7H2,1H3/p+1
InChIKeyHZPCBHFZYDEEBG-UHFFFAOYSA-O
MW156.25 g/mol
LogP0.47
Rot. Bonds2

About 2-propylazepan-1-ium-4-one

2-propylazepan-1-ium-4-one (PubChem CID 170528966) has the molecular formula C9H18NO+ and a molecular weight of 156.25 g/mol. Its IUPAC name is 2-propylazepan-1-ium-4-one.

Molecular Properties

Compound Name2-propylazepan-1-ium-4-one
PubChem CID170528966
Molecular FormulaC9H18NO+
Molecular Weight156.25 g/mol
Exact Mass156.14
IUPAC Name2-propylazepan-1-ium-4-one
SMILESCCCC1CC(=O)CCC[NH2+]1
InChIInChI=1S/C9H17NO/c1-2-4-8-7-9(11)5-3-6-10-8/h8,10H,2-7H2,1H3/p+1
InChIKeyHZPCBHFZYDEEBG-UHFFFAOYSA-O
XLogP0.47
TPSA33.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-propylazepan-1-ium-4-one?
The IUPAC name of 2-propylazepan-1-ium-4-one (CID 170528966) is 2-propylazepan-1-ium-4-one.
What is the SMILES notation for 2-propylazepan-1-ium-4-one?
The canonical SMILES for 2-propylazepan-1-ium-4-one is CCCC1CC(=O)CCC[NH2+]1.
What is the InChIKey of 2-propylazepan-1-ium-4-one?
The InChIKey is HZPCBHFZYDEEBG-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H17NO/c1-2-4-8-7-9(11)5-3-6-10-8/h8,10H,2-7H2,1H3/p+1.
What are the key properties of 2-propylazepan-1-ium-4-one?
2-propylazepan-1-ium-4-one has a molecular weight of 156.25 g/mol, XLogP of 0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylazepan-1-ium-4-one is sourced from PubChem (CID 170528966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).