(1-ethyl-1-methylpiperidin-1-ium-4-yl) 3-methyl-2-phenylpentanoate bromide

C20H32BrNO2 — CID 3040414

IUPAC(1-ethyl-1-methylpiperidin-1-ium-4-yl) 3-methyl-2-phenylpentanoate bromide
SMILESCCC(C)C(C(=O)OC1CC[N+](C)(CC)CC1)c1ccccc1.[Br-]
InChIInChI=1S/C20H32NO2.BrH/c1-5-16(3)19(17-10-8-7-9-11-17)20(22)23-18-12-14-21(4,6-2)15-13-18;/h7-11,16,18-19H,5-6,12-15H2,1-4H3;1H/q+1;/p-1
InChIKeyYATSEWOFXMAHEA-UHFFFAOYSA-M
MW398.39 g/mol
LogP0.99
Rot. Bonds6

About (1-ethyl-1-methylpiperidin-1-ium-4-yl) 3-methyl-2-phenylpentanoate bromide

(1-ethyl-1-methylpiperidin-1-ium-4-yl) 3-methyl-2-phenylpentanoate bromide (PubChem CID 3040414) has the molecular formula C20H32BrNO2 and a molecular weight of 398.39 g/mol. Its IUPAC name is (1-ethyl-1-methylpiperidin-1-ium-4-yl) 3-methyl-2-phenylpentanoate bromide.

Molecular Properties

Compound Name(1-ethyl-1-methylpiperidin-1-ium-4-yl) 3-methyl-2-phenylpentanoate bromide
PubChem CID3040414
Molecular FormulaC20H32BrNO2
Molecular Weight398.39 g/mol
Exact Mass397.16
IUPAC Name(1-ethyl-1-methylpiperidin-1-ium-4-yl) 3-methyl-2-phenylpentanoate bromide
SMILESCCC(C)C(C(=O)OC1CC[N+](C)(CC)CC1)c1ccccc1.[Br-]
InChIInChI=1S/C20H32NO2.BrH/c1-5-16(3)19(17-10-8-7-9-11-17)20(22)23-18-12-14-21(4,6-2)15-13-18;/h7-11,16,18-19H,5-6,12-15H2,1-4H3;1H/q+1;/p-1
InChIKeyYATSEWOFXMAHEA-UHFFFAOYSA-M
XLogP0.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-ethyl-1-methylpiperidin-1-ium-4-yl) 3-methyl-2-phenylpentanoate bromide?
The IUPAC name of (1-ethyl-1-methylpiperidin-1-ium-4-yl) 3-methyl-2-phenylpentanoate bromide (CID 3040414) is (1-ethyl-1-methylpiperidin-1-ium-4-yl) 3-methyl-2-phenylpentanoate bromide.
What is the SMILES notation for (1-ethyl-1-methylpiperidin-1-ium-4-yl) 3-methyl-2-phenylpentanoate bromide?
The canonical SMILES for (1-ethyl-1-methylpiperidin-1-ium-4-yl) 3-methyl-2-phenylpentanoate bromide is CCC(C)C(C(=O)OC1CC[N+](C)(CC)CC1)c1ccccc1.[Br-].
What is the InChIKey of (1-ethyl-1-methylpiperidin-1-ium-4-yl) 3-methyl-2-phenylpentanoate bromide?
The InChIKey is YATSEWOFXMAHEA-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H32NO2.BrH/c1-5-16(3)19(17-10-8-7-9-11-17)20(22)23-18-12-14-21(4,6-2)15-13-18;/h7-11,16,18-19H,5-6,12-15H2,1-4H3;1H/q+1;/p-1.
What are the key properties of (1-ethyl-1-methylpiperidin-1-ium-4-yl) 3-methyl-2-phenylpentanoate bromide?
(1-ethyl-1-methylpiperidin-1-ium-4-yl) 3-methyl-2-phenylpentanoate bromide has a molecular weight of 398.39 g/mol, XLogP of 0.99, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-1-methylpiperidin-1-ium-4-yl) 3-methyl-2-phenylpentanoate bromide is sourced from PubChem (CID 3040414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).