14-[13-carboxytridecyl-bis(2-hydroxyethyl)azaniumyl]tetradecanoate

C32H63NO6 — CID 173066008

IUPAC14-[13-carboxytridecyl-bis(2-hydroxyethyl)azaniumyl]tetradecanoate
SMILESO=C([O-])CCCCCCCCCCCCC[N+](CCO)(CCO)CCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C32H63NO6/c34-29-27-33(28-30-35,25-21-17-13-9-5-1-3-7-11-15-19-23-31(36)37)26-22-18-14-10-6-2-4-8-12-16-20-24-32(38)39/h34-35H,1-30H2,(H-,36,37,38,39)
InChIKeyCFWNABGKBRSGAL-UHFFFAOYSA-N
MW557.86 g/mol
LogP5.98
Rot. Bonds32

About 14-[13-carboxytridecyl-bis(2-hydroxyethyl)azaniumyl]tetradecanoate

14-[13-carboxytridecyl-bis(2-hydroxyethyl)azaniumyl]tetradecanoate (PubChem CID 173066008) has the molecular formula C32H63NO6 and a molecular weight of 557.86 g/mol. Its IUPAC name is 14-[13-carboxytridecyl-bis(2-hydroxyethyl)azaniumyl]tetradecanoate.

Molecular Properties

Compound Name14-[13-carboxytridecyl-bis(2-hydroxyethyl)azaniumyl]tetradecanoate
PubChem CID173066008
Molecular FormulaC32H63NO6
Molecular Weight557.86 g/mol
Exact Mass557.47
IUPAC Name14-[13-carboxytridecyl-bis(2-hydroxyethyl)azaniumyl]tetradecanoate
SMILESO=C([O-])CCCCCCCCCCCCC[N+](CCO)(CCO)CCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C32H63NO6/c34-29-27-33(28-30-35,25-21-17-13-9-5-1-3-7-11-15-19-23-31(36)37)26-22-18-14-10-6-2-4-8-12-16-20-24-32(38)39/h34-35H,1-30H2,(H-,36,37,38,39)
InChIKeyCFWNABGKBRSGAL-UHFFFAOYSA-N
XLogP5.98
TPSA117.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.86
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

calcium bis(4-[3-carboxypropyl-(2-hydroxyethyl)-oct-7-enylazaniumyl]butanoate)
CID 101282012
calcium bis(4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]butanoate)
CID 101282011
potassium 4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]butanoate
CID 101281990
2-hydroxyethyl(trimethyl)azanium;12-hydroxy-12-oxododecanoate
CID 159467086
5-[bis(4-carboxybutyl)-tetracos-23-enylazaniumyl]pentanoate
CID 177410740
7-hydroxy-7-oxoheptanoate
CID 5459958
5-[bis(4-carboxybutyl)-[(E)-octadec-13-enyl]azaniumyl]pentanoate
CID 177384295
5-[bis(4-carboxybutyl)-[(E)-heptadec-15-enyl]azaniumyl]pentanoate
CID 177427117
5-[bis(4-carboxybutyl)-[(E)-docos-20-enyl]azaniumyl]pentanoate
CID 177444688
potassium 4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-5-enyl]azaniumyl]butanoate
CID 101281989
5-[bis(4-carboxybutyl)-[(E)-tetradec-6-enyl]azaniumyl]pentanoate
CID 177430559
5-[bis(4-carboxybutyl)-[(E)-tricos-8-enyl]azaniumyl]pentanoate
CID 177417648

Frequently Asked Questions

What is the IUPAC name of 14-[13-carboxytridecyl-bis(2-hydroxyethyl)azaniumyl]tetradecanoate?
The IUPAC name of 14-[13-carboxytridecyl-bis(2-hydroxyethyl)azaniumyl]tetradecanoate (CID 173066008) is 14-[13-carboxytridecyl-bis(2-hydroxyethyl)azaniumyl]tetradecanoate.
What is the SMILES notation for 14-[13-carboxytridecyl-bis(2-hydroxyethyl)azaniumyl]tetradecanoate?
The canonical SMILES for 14-[13-carboxytridecyl-bis(2-hydroxyethyl)azaniumyl]tetradecanoate is O=C([O-])CCCCCCCCCCCCC[N+](CCO)(CCO)CCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 14-[13-carboxytridecyl-bis(2-hydroxyethyl)azaniumyl]tetradecanoate?
The InChIKey is CFWNABGKBRSGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H63NO6/c34-29-27-33(28-30-35,25-21-17-13-9-5-1-3-7-11-15-19-23-31(36)37)26-22-18-14-10-6-2-4-8-12-16-20-24-32(38)39/h34-35H,1-30H2,(H-,36,37,38,39).
What are the key properties of 14-[13-carboxytridecyl-bis(2-hydroxyethyl)azaniumyl]tetradecanoate?
14-[13-carboxytridecyl-bis(2-hydroxyethyl)azaniumyl]tetradecanoate has a molecular weight of 557.86 g/mol, XLogP of 5.98, 32 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[13-carboxytridecyl-bis(2-hydroxyethyl)azaniumyl]tetradecanoate is sourced from PubChem (CID 173066008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).