heptadecyl 3-hydroxypropanoate;3-methyl-1H-imidazol-3-ium;chloride

C24H47ClN2O3 — CID 172737885

IUPACheptadecyl 3-hydroxypropanoate;3-methyl-1H-imidazol-3-ium;chloride
SMILESCCCCCCCCCCCCCCCCCOC(=O)CCO.C[n+]1cc[nH]c1.[Cl-]
InChIInChI=1S/C20H40O3.C4H6N2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-20(22)17-18-21;1-6-3-2-5-4-6;/h21H,2-19H2,1H3;2-4H,1H3;1H
InChIKeyIRPFOLDJYCXMHI-UHFFFAOYSA-N
MW447.10 g/mol
LogP2.63
Rot. Bonds18

About heptadecyl 3-hydroxypropanoate;3-methyl-1H-imidazol-3-ium;chloride

heptadecyl 3-hydroxypropanoate;3-methyl-1H-imidazol-3-ium;chloride (PubChem CID 172737885) has the molecular formula C24H47ClN2O3 and a molecular weight of 447.10 g/mol. Its IUPAC name is heptadecyl 3-hydroxypropanoate;3-methyl-1H-imidazol-3-ium;chloride.

Molecular Properties

Compound Nameheptadecyl 3-hydroxypropanoate;3-methyl-1H-imidazol-3-ium;chloride
PubChem CID172737885
Molecular FormulaC24H47ClN2O3
Molecular Weight447.10 g/mol
Exact Mass446.33
IUPAC Nameheptadecyl 3-hydroxypropanoate;3-methyl-1H-imidazol-3-ium;chloride
SMILESCCCCCCCCCCCCCCCCCOC(=O)CCO.C[n+]1cc[nH]c1.[Cl-]
InChIInChI=1S/C20H40O3.C4H6N2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-20(22)17-18-21;1-6-3-2-5-4-6;/h21H,2-19H2,1H3;2-4H,1H3;1H
InChIKeyIRPFOLDJYCXMHI-UHFFFAOYSA-N
XLogP2.63
TPSA66.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.10
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

nonyl 3-hydroxypropanoate
CID 139821975
hexadecyl 4-hydroxybutanoate
CID 14997818
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
1-O-decyl 5-O-(4-hydroxybutyl) pentanedioate
CID 71420059
34-hydroxytetratriacontyl dodecanoate
CID 166097619
12-hydroxydodecyl dodecanoate
CID 23320424
31-hydroxyhentriacontyl dodecanoate
CID 166097629
6-hydroxyhexyl octanoate
CID 23036666
9-hydroxynonyl nonanoate
CID 171474972
16-hydroxyhexadecyl dodecanoate
CID 166098146

Frequently Asked Questions

What is the IUPAC name of heptadecyl 3-hydroxypropanoate;3-methyl-1H-imidazol-3-ium;chloride?
The IUPAC name of heptadecyl 3-hydroxypropanoate;3-methyl-1H-imidazol-3-ium;chloride (CID 172737885) is heptadecyl 3-hydroxypropanoate;3-methyl-1H-imidazol-3-ium;chloride.
What is the SMILES notation for heptadecyl 3-hydroxypropanoate;3-methyl-1H-imidazol-3-ium;chloride?
The canonical SMILES for heptadecyl 3-hydroxypropanoate;3-methyl-1H-imidazol-3-ium;chloride is CCCCCCCCCCCCCCCCCOC(=O)CCO.C[n+]1cc[nH]c1.[Cl-].
What is the InChIKey of heptadecyl 3-hydroxypropanoate;3-methyl-1H-imidazol-3-ium;chloride?
The InChIKey is IRPFOLDJYCXMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O3.C4H6N2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-20(22)17-18-21;1-6-3-2-5-4-6;/h21H,2-19H2,1H3;2-4H,1H3;1H.
What are the key properties of heptadecyl 3-hydroxypropanoate;3-methyl-1H-imidazol-3-ium;chloride?
heptadecyl 3-hydroxypropanoate;3-methyl-1H-imidazol-3-ium;chloride has a molecular weight of 447.10 g/mol, XLogP of 2.63, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl 3-hydroxypropanoate;3-methyl-1H-imidazol-3-ium;chloride is sourced from PubChem (CID 172737885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).