1-ethyl-1-methylpiperidin-1-ium-4-ol;3-methyl-2-phenylpentanoate;hydrobromide

C20H34BrNO3 — CID 21151667

IUPAC1-ethyl-1-methylpiperidin-1-ium-4-ol;3-methyl-2-phenylpentanoate;hydrobromide
SMILESBr.CCC(C)C(C(=O)[O-])c1ccccc1.CC[N+]1(C)CCC(O)CC1
InChIInChI=1S/C12H16O2.C8H18NO.BrH/c1-3-9(2)11(12(13)14)10-7-5-4-6-8-10;1-3-9(2)6-4-8(10)5-7-9;/h4-9,11H,3H2,1-2H3,(H,13,14);8,10H,3-7H2,1-2H3;1H/q;+1;/p-1
InChIKeyOCZMMSSTMWBYLV-UHFFFAOYSA-M
MW416.40 g/mol
LogP2.75
Rot. Bonds5

About 1-ethyl-1-methylpiperidin-1-ium-4-ol;3-methyl-2-phenylpentanoate;hydrobromide

1-ethyl-1-methylpiperidin-1-ium-4-ol;3-methyl-2-phenylpentanoate;hydrobromide (PubChem CID 21151667) has the molecular formula C20H34BrNO3 and a molecular weight of 416.40 g/mol. Its IUPAC name is 1-ethyl-1-methylpiperidin-1-ium-4-ol;3-methyl-2-phenylpentanoate;hydrobromide.

Molecular Properties

Compound Name1-ethyl-1-methylpiperidin-1-ium-4-ol;3-methyl-2-phenylpentanoate;hydrobromide
PubChem CID21151667
Molecular FormulaC20H34BrNO3
Molecular Weight416.40 g/mol
Exact Mass415.17
IUPAC Name1-ethyl-1-methylpiperidin-1-ium-4-ol;3-methyl-2-phenylpentanoate;hydrobromide
SMILESBr.CCC(C)C(C(=O)[O-])c1ccccc1.CC[N+]1(C)CCC(O)CC1
InChIInChI=1S/C12H16O2.C8H18NO.BrH/c1-3-9(2)11(12(13)14)10-7-5-4-6-8-10;1-3-9(2)6-4-8(10)5-7-9;/h4-9,11H,3H2,1-2H3,(H,13,14);8,10H,3-7H2,1-2H3;1H/q;+1;/p-1
InChIKeyOCZMMSSTMWBYLV-UHFFFAOYSA-M
XLogP2.75
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 52.75
H-Bond Donors ≤ 51
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-ethyl-1-methylpiperidin-1-ium-4-ol;3-methyl-2-phenylpentanoate;hydrobromide?
The IUPAC name of 1-ethyl-1-methylpiperidin-1-ium-4-ol;3-methyl-2-phenylpentanoate;hydrobromide (CID 21151667) is 1-ethyl-1-methylpiperidin-1-ium-4-ol;3-methyl-2-phenylpentanoate;hydrobromide.
What is the SMILES notation for 1-ethyl-1-methylpiperidin-1-ium-4-ol;3-methyl-2-phenylpentanoate;hydrobromide?
The canonical SMILES for 1-ethyl-1-methylpiperidin-1-ium-4-ol;3-methyl-2-phenylpentanoate;hydrobromide is Br.CCC(C)C(C(=O)[O-])c1ccccc1.CC[N+]1(C)CCC(O)CC1.
What is the InChIKey of 1-ethyl-1-methylpiperidin-1-ium-4-ol;3-methyl-2-phenylpentanoate;hydrobromide?
The InChIKey is OCZMMSSTMWBYLV-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16O2.C8H18NO.BrH/c1-3-9(2)11(12(13)14)10-7-5-4-6-8-10;1-3-9(2)6-4-8(10)5-7-9;/h4-9,11H,3H2,1-2H3,(H,13,14);8,10H,3-7H2,1-2H3;1H/q;+1;/p-1.
What are the key properties of 1-ethyl-1-methylpiperidin-1-ium-4-ol;3-methyl-2-phenylpentanoate;hydrobromide?
1-ethyl-1-methylpiperidin-1-ium-4-ol;3-methyl-2-phenylpentanoate;hydrobromide has a molecular weight of 416.40 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-methylpiperidin-1-ium-4-ol;3-methyl-2-phenylpentanoate;hydrobromide is sourced from PubChem (CID 21151667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).