3-hydroxypropyl 4-phenyl-2-[(1,1,5-trimethylpiperidin-1-ium-3-yl)methyl]pentanoate

C23H38NO3+ — CID 18737452

IUPAC3-hydroxypropyl 4-phenyl-2-[(1,1,5-trimethylpiperidin-1-ium-3-yl)methyl]pentanoate
SMILESCC1CC(CC(CC(C)c2ccccc2)C(=O)OCCCO)C[N+](C)(C)C1
InChIInChI=1S/C23H38NO3/c1-18-13-20(17-24(3,4)16-18)15-22(23(26)27-12-8-11-25)14-19(2)21-9-6-5-7-10-21/h5-7,9-10,18-20,22,25H,8,11-17H2,1-4H3/q+1
InChIKeyUNGIORWYQVLNET-UHFFFAOYSA-N
MW376.56 g/mol
LogP3.84
Rot. Bonds9

About 3-hydroxypropyl 4-phenyl-2-[(1,1,5-trimethylpiperidin-1-ium-3-yl)methyl]pentanoate

3-hydroxypropyl 4-phenyl-2-[(1,1,5-trimethylpiperidin-1-ium-3-yl)methyl]pentanoate (PubChem CID 18737452) has the molecular formula C23H38NO3+ and a molecular weight of 376.56 g/mol. Its IUPAC name is 3-hydroxypropyl 4-phenyl-2-[(1,1,5-trimethylpiperidin-1-ium-3-yl)methyl]pentanoate.

Molecular Properties

Compound Name3-hydroxypropyl 4-phenyl-2-[(1,1,5-trimethylpiperidin-1-ium-3-yl)methyl]pentanoate
PubChem CID18737452
Molecular FormulaC23H38NO3+
Molecular Weight376.56 g/mol
Exact Mass376.28
IUPAC Name3-hydroxypropyl 4-phenyl-2-[(1,1,5-trimethylpiperidin-1-ium-3-yl)methyl]pentanoate
SMILESCC1CC(CC(CC(C)c2ccccc2)C(=O)OCCCO)C[N+](C)(C)C1
InChIInChI=1S/C23H38NO3/c1-18-13-20(17-24(3,4)16-18)15-22(23(26)27-12-8-11-25)14-19(2)21-9-6-5-7-10-21/h5-7,9-10,18-20,22,25H,8,11-17H2,1-4H3/q+1
InChIKeyUNGIORWYQVLNET-UHFFFAOYSA-N
XLogP3.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.56
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 4-phenyl-2-[(1,1,5-trimethylpiperidin-1-ium-3-yl)methyl]pentanoate?
The IUPAC name of 3-hydroxypropyl 4-phenyl-2-[(1,1,5-trimethylpiperidin-1-ium-3-yl)methyl]pentanoate (CID 18737452) is 3-hydroxypropyl 4-phenyl-2-[(1,1,5-trimethylpiperidin-1-ium-3-yl)methyl]pentanoate.
What is the SMILES notation for 3-hydroxypropyl 4-phenyl-2-[(1,1,5-trimethylpiperidin-1-ium-3-yl)methyl]pentanoate?
The canonical SMILES for 3-hydroxypropyl 4-phenyl-2-[(1,1,5-trimethylpiperidin-1-ium-3-yl)methyl]pentanoate is CC1CC(CC(CC(C)c2ccccc2)C(=O)OCCCO)C[N+](C)(C)C1.
What is the InChIKey of 3-hydroxypropyl 4-phenyl-2-[(1,1,5-trimethylpiperidin-1-ium-3-yl)methyl]pentanoate?
The InChIKey is UNGIORWYQVLNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38NO3/c1-18-13-20(17-24(3,4)16-18)15-22(23(26)27-12-8-11-25)14-19(2)21-9-6-5-7-10-21/h5-7,9-10,18-20,22,25H,8,11-17H2,1-4H3/q+1.
What are the key properties of 3-hydroxypropyl 4-phenyl-2-[(1,1,5-trimethylpiperidin-1-ium-3-yl)methyl]pentanoate?
3-hydroxypropyl 4-phenyl-2-[(1,1,5-trimethylpiperidin-1-ium-3-yl)methyl]pentanoate has a molecular weight of 376.56 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 4-phenyl-2-[(1,1,5-trimethylpiperidin-1-ium-3-yl)methyl]pentanoate is sourced from PubChem (CID 18737452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).