[2-(carboxymethyl)-2,5-dihydroxytridecyl]-trimethylazanium

C18H38NO4+ — CID 177312184

IUPAC[2-(carboxymethyl)-2,5-dihydroxytridecyl]-trimethylazanium
SMILESCCCCCCCCC(O)CCC(O)(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C18H37NO4/c1-5-6-7-8-9-10-11-16(20)12-13-18(23,14-17(21)22)15-19(2,3)4/h16,20,23H,5-15H2,1-4H3/p+1
InChIKeyUSIFEHKJCBZFLL-UHFFFAOYSA-O
MW332.51 g/mol
LogP2.79
Rot. Bonds14

About [2-(carboxymethyl)-2,5-dihydroxytridecyl]-trimethylazanium

[2-(carboxymethyl)-2,5-dihydroxytridecyl]-trimethylazanium (PubChem CID 177312184) has the molecular formula C18H38NO4+ and a molecular weight of 332.51 g/mol. Its IUPAC name is [2-(carboxymethyl)-2,5-dihydroxytridecyl]-trimethylazanium.

Molecular Properties

Compound Name[2-(carboxymethyl)-2,5-dihydroxytridecyl]-trimethylazanium
PubChem CID177312184
Molecular FormulaC18H38NO4+
Molecular Weight332.51 g/mol
Exact Mass332.28
IUPAC Name[2-(carboxymethyl)-2,5-dihydroxytridecyl]-trimethylazanium
SMILESCCCCCCCCC(O)CCC(O)(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C18H37NO4/c1-5-6-7-8-9-10-11-16(20)12-13-18(23,14-17(21)22)15-19(2,3)4/h16,20,23H,5-15H2,1-4H3/p+1
InChIKeyUSIFEHKJCBZFLL-UHFFFAOYSA-O
XLogP2.79
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.51
LogP ≤ 52.79
H-Bond Donors ≤ 53
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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Related Compounds

[2-(carboxymethyl)-2-hydroxytridecyl]-trimethylazanium
CID 176905409
18,21-dihydroxytriacontanoic acid
CID 169277047
3-hydroxy-3-[(trimethylazaniumyl)methyl]octadecanoate
CID 162348852
octadecane-8,11-diol
CID 101412726
calcium;hydride;9-hydroxyoctadecanoic acid
CID 174336472
pentanoic acid;tetracosan-11-ol
CID 175196801
(7S)-7-hydroxyoctadecanoic acid
CID 162672751
(10S)-10-hydroxyoctadecanoic acid
CID 91864452
15-hydroxypentacosanoic acid
CID 5312784
10-hydroxyhexacosanoic acid
CID 169277522
21-hydroxyheptacosanoic acid
CID 169277079
(9R)-9-hydroxytetradecanoic acid
CID 22822871

Frequently Asked Questions

What is the IUPAC name of [2-(carboxymethyl)-2,5-dihydroxytridecyl]-trimethylazanium?
The IUPAC name of [2-(carboxymethyl)-2,5-dihydroxytridecyl]-trimethylazanium (CID 177312184) is [2-(carboxymethyl)-2,5-dihydroxytridecyl]-trimethylazanium.
What is the SMILES notation for [2-(carboxymethyl)-2,5-dihydroxytridecyl]-trimethylazanium?
The canonical SMILES for [2-(carboxymethyl)-2,5-dihydroxytridecyl]-trimethylazanium is CCCCCCCCC(O)CCC(O)(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [2-(carboxymethyl)-2,5-dihydroxytridecyl]-trimethylazanium?
The InChIKey is USIFEHKJCBZFLL-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H37NO4/c1-5-6-7-8-9-10-11-16(20)12-13-18(23,14-17(21)22)15-19(2,3)4/h16,20,23H,5-15H2,1-4H3/p+1.
What are the key properties of [2-(carboxymethyl)-2,5-dihydroxytridecyl]-trimethylazanium?
[2-(carboxymethyl)-2,5-dihydroxytridecyl]-trimethylazanium has a molecular weight of 332.51 g/mol, XLogP of 2.79, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(carboxymethyl)-2,5-dihydroxytridecyl]-trimethylazanium is sourced from PubChem (CID 177312184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).