2,3-dihydroxybutanedioic acid;octadecyl(tripropyl)azanium

C31H64NO6+ — CID 90034253

IUPAC2,3-dihydroxybutanedioic acid;octadecyl(tripropyl)azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](CCC)(CCC)CCC.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C27H58N.C4H6O6/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-28(24-6-2,25-7-3)26-8-4;5-1(3(7)8)2(6)4(9)10/h5-27H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)/q+1;
InChIKeyDIHQTXXNBQIXIT-UHFFFAOYSA-N
MW546.85 g/mol
LogP7.17
Rot. Bonds26

About 2,3-dihydroxybutanedioic acid;octadecyl(tripropyl)azanium

2,3-dihydroxybutanedioic acid;octadecyl(tripropyl)azanium (PubChem CID 90034253) has the molecular formula C31H64NO6+ and a molecular weight of 546.85 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;octadecyl(tripropyl)azanium.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;octadecyl(tripropyl)azanium
PubChem CID90034253
Molecular FormulaC31H64NO6+
Molecular Weight546.85 g/mol
Exact Mass546.47
IUPAC Name2,3-dihydroxybutanedioic acid;octadecyl(tripropyl)azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](CCC)(CCC)CCC.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C27H58N.C4H6O6/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-28(24-6-2,25-7-3)26-8-4;5-1(3(7)8)2(6)4(9)10/h5-27H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)/q+1;
InChIKeyDIHQTXXNBQIXIT-UHFFFAOYSA-N
XLogP7.17
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.85
LogP ≤ 57.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

2,3-dihydroxybutanedioic acid;tetrabutylazanium
CID 87904025
2,3-dihydroxybutanedioate;bis(octadecyl(tripropyl)azanium)
CID 144564177
propyl-tri(tetradecyl)azanium
CID 22408967
dihexyl(dipropyl)azanium
CID 23088856
hexadecyl-[4-[hexadecyl(dipropyl)azaniumyl]butyl]-dipropylazanium
CID 122218461
propyl-tri(undecyl)azanium
CID 54352857
octadecyl-dipropyl-(2-trimethoxysilylpropyl)azanium;2,3,4-trihydroxy-4-oxobutanoate
CID 90034280
didecyl(dipropyl)azanium chloride
CID 16747386
tripropyl(tetracosyl)azanium bromide
CID 153322910
dibutyl-hexadecyl-propylazanium
CID 87194483
dodecyl(tripropyl)azanium hydroxide
CID 19814016
1-carboxyethyl-dodecyl-dimethylazanium
CID 19028565

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;octadecyl(tripropyl)azanium?
The IUPAC name of 2,3-dihydroxybutanedioic acid;octadecyl(tripropyl)azanium (CID 90034253) is 2,3-dihydroxybutanedioic acid;octadecyl(tripropyl)azanium.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;octadecyl(tripropyl)azanium?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;octadecyl(tripropyl)azanium is CCCCCCCCCCCCCCCCCC[N+](CCC)(CCC)CCC.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;octadecyl(tripropyl)azanium?
The InChIKey is DIHQTXXNBQIXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H58N.C4H6O6/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-28(24-6-2,25-7-3)26-8-4;5-1(3(7)8)2(6)4(9)10/h5-27H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)/q+1;.
What are the key properties of 2,3-dihydroxybutanedioic acid;octadecyl(tripropyl)azanium?
2,3-dihydroxybutanedioic acid;octadecyl(tripropyl)azanium has a molecular weight of 546.85 g/mol, XLogP of 7.17, 26 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;octadecyl(tripropyl)azanium is sourced from PubChem (CID 90034253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).