[2-(carboxymethyl)-2-hydroxytridecyl]-trimethylazanium

C18H38NO3+ — CID 176905409

IUPAC[2-(carboxymethyl)-2-hydroxytridecyl]-trimethylazanium
SMILESCCCCCCCCCCCC(O)(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C18H37NO3/c1-5-6-7-8-9-10-11-12-13-14-18(22,15-17(20)21)16-19(2,3)4/h22H,5-16H2,1-4H3/p+1
InChIKeyPVPSPEYLKWKCLW-UHFFFAOYSA-O
MW316.51 g/mol
LogP3.82
Rot. Bonds14

About [2-(carboxymethyl)-2-hydroxytridecyl]-trimethylazanium

[2-(carboxymethyl)-2-hydroxytridecyl]-trimethylazanium (PubChem CID 176905409) has the molecular formula C18H38NO3+ and a molecular weight of 316.51 g/mol. Its IUPAC name is [2-(carboxymethyl)-2-hydroxytridecyl]-trimethylazanium.

Molecular Properties

Compound Name[2-(carboxymethyl)-2-hydroxytridecyl]-trimethylazanium
PubChem CID176905409
Molecular FormulaC18H38NO3+
Molecular Weight316.51 g/mol
Exact Mass316.28
IUPAC Name[2-(carboxymethyl)-2-hydroxytridecyl]-trimethylazanium
SMILESCCCCCCCCCCCC(O)(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C18H37NO3/c1-5-6-7-8-9-10-11-12-13-14-18(22,15-17(20)21)16-19(2,3)4/h22H,5-16H2,1-4H3/p+1
InChIKeyPVPSPEYLKWKCLW-UHFFFAOYSA-O
XLogP3.82
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.51
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Related Compounds

3-hydroxy-3-[(trimethylazaniumyl)methyl]octadecanoate
CID 162348852
[2-(carboxymethyl)-2,5-dihydroxytridecyl]-trimethylazanium
CID 177312184
[2-(carboxymethyl)-2-hydroxy-3-oxoheptadecyl]-trimethylazanium
CID 153367392
[2-(carboxymethyl)-2-hydroxy-3-oxohenicosyl]-trimethylazanium
CID 155797564
4-butyl-3,4-dihydroxy-3-(hydroxymethyl)icosanoic acid
CID 174525502
2-hydroxy-3-pentyldodecane-1,2,3-tricarboxylic acid
CID 87241383
3,3-dihydroxyoctanoic acid
CID 142784803
3,3-di(tridecyl)pentanedioic acid
CID 141126442
3-tert-butyl-3-hydroxydecanoic acid
CID 154176683
2,2-dioctylbutanedioic acid;sulfane
CID 174869695
2-hydroxy-2-icosylbutanedioic acid
CID 18762279
3,3-dimethylnonanoic acid
CID 5282685

Frequently Asked Questions

What is the IUPAC name of [2-(carboxymethyl)-2-hydroxytridecyl]-trimethylazanium?
The IUPAC name of [2-(carboxymethyl)-2-hydroxytridecyl]-trimethylazanium (CID 176905409) is [2-(carboxymethyl)-2-hydroxytridecyl]-trimethylazanium.
What is the SMILES notation for [2-(carboxymethyl)-2-hydroxytridecyl]-trimethylazanium?
The canonical SMILES for [2-(carboxymethyl)-2-hydroxytridecyl]-trimethylazanium is CCCCCCCCCCCC(O)(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [2-(carboxymethyl)-2-hydroxytridecyl]-trimethylazanium?
The InChIKey is PVPSPEYLKWKCLW-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H37NO3/c1-5-6-7-8-9-10-11-12-13-14-18(22,15-17(20)21)16-19(2,3)4/h22H,5-16H2,1-4H3/p+1.
What are the key properties of [2-(carboxymethyl)-2-hydroxytridecyl]-trimethylazanium?
[2-(carboxymethyl)-2-hydroxytridecyl]-trimethylazanium has a molecular weight of 316.51 g/mol, XLogP of 3.82, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(carboxymethyl)-2-hydroxytridecyl]-trimethylazanium is sourced from PubChem (CID 176905409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).