(1,1-dimethylpiperidin-1-ium-4-yl) 2-(azepin-1-yl)-2-phenylpropanoate

C22H29N2O2+ — CID 57402222

IUPAC(1,1-dimethylpiperidin-1-ium-4-yl) 2-(azepin-1-yl)-2-phenylpropanoate
SMILESCC(C(=O)OC1CC[N+](C)(C)CC1)(c1ccccc1)N1C=CC=CC=C1
InChIInChI=1S/C22H29N2O2/c1-22(19-11-7-6-8-12-19,23-15-9-4-5-10-16-23)21(25)26-20-13-17-24(2,3)18-14-20/h4-12,15-16,20H,13-14,17-18H2,1-3H3/q+1
InChIKeyWMBPTNZBPGXZAR-UHFFFAOYSA-N
MW353.49 g/mol
LogP3.58
Rot. Bonds4

About (1,1-dimethylpiperidin-1-ium-4-yl) 2-(azepin-1-yl)-2-phenylpropanoate

(1,1-dimethylpiperidin-1-ium-4-yl) 2-(azepin-1-yl)-2-phenylpropanoate (PubChem CID 57402222) has the molecular formula C22H29N2O2+ and a molecular weight of 353.49 g/mol. Its IUPAC name is (1,1-dimethylpiperidin-1-ium-4-yl) 2-(azepin-1-yl)-2-phenylpropanoate.

Molecular Properties

Compound Name(1,1-dimethylpiperidin-1-ium-4-yl) 2-(azepin-1-yl)-2-phenylpropanoate
PubChem CID57402222
Molecular FormulaC22H29N2O2+
Molecular Weight353.49 g/mol
Exact Mass353.22
IUPAC Name(1,1-dimethylpiperidin-1-ium-4-yl) 2-(azepin-1-yl)-2-phenylpropanoate
SMILESCC(C(=O)OC1CC[N+](C)(C)CC1)(c1ccccc1)N1C=CC=CC=C1
InChIInChI=1S/C22H29N2O2/c1-22(19-11-7-6-8-12-19,23-15-9-4-5-10-16-23)21(25)26-20-13-17-24(2,3)18-14-20/h4-12,15-16,20H,13-14,17-18H2,1-3H3/q+1
InChIKeyWMBPTNZBPGXZAR-UHFFFAOYSA-N
XLogP3.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (1,1-dimethylpiperidin-1-ium-4-yl) 2-(azepin-1-yl)-2-phenylpropanoate?
The IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) 2-(azepin-1-yl)-2-phenylpropanoate (CID 57402222) is (1,1-dimethylpiperidin-1-ium-4-yl) 2-(azepin-1-yl)-2-phenylpropanoate.
What is the SMILES notation for (1,1-dimethylpiperidin-1-ium-4-yl) 2-(azepin-1-yl)-2-phenylpropanoate?
The canonical SMILES for (1,1-dimethylpiperidin-1-ium-4-yl) 2-(azepin-1-yl)-2-phenylpropanoate is CC(C(=O)OC1CC[N+](C)(C)CC1)(c1ccccc1)N1C=CC=CC=C1.
What is the InChIKey of (1,1-dimethylpiperidin-1-ium-4-yl) 2-(azepin-1-yl)-2-phenylpropanoate?
The InChIKey is WMBPTNZBPGXZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N2O2/c1-22(19-11-7-6-8-12-19,23-15-9-4-5-10-16-23)21(25)26-20-13-17-24(2,3)18-14-20/h4-12,15-16,20H,13-14,17-18H2,1-3H3/q+1.
What are the key properties of (1,1-dimethylpiperidin-1-ium-4-yl) 2-(azepin-1-yl)-2-phenylpropanoate?
(1,1-dimethylpiperidin-1-ium-4-yl) 2-(azepin-1-yl)-2-phenylpropanoate has a molecular weight of 353.49 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dimethylpiperidin-1-ium-4-yl) 2-(azepin-1-yl)-2-phenylpropanoate is sourced from PubChem (CID 57402222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).