2,3-dihydroxybutanedioate;bis(octadecyl(tripropyl)azanium)

C58H120N2O6 — CID 144564177

IUPAC2,3-dihydroxybutanedioate;bis(octadecyl(tripropyl)azanium)
SMILESCCCCCCCCCCCCCCCCCC[N+](CCC)(CCC)CCC.CCCCCCCCCCCCCCCCCC[N+](CCC)(CCC)CCC.O=C([O-])C(O)C(O)C(=O)[O-]
InChIInChI=1S/2C27H58N.C4H6O6/c2*1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-28(24-6-2,25-7-3)26-8-4;5-1(3(7)8)2(6)4(9)10/h2*5-27H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)/q2*+1;/p-2
InChIKeyQAPLUUMKQAOBBP-UHFFFAOYSA-L
MW941.61 g/mol
LogP13.80
Rot. Bonds49

About 2,3-dihydroxybutanedioate;bis(octadecyl(tripropyl)azanium)

2,3-dihydroxybutanedioate;bis(octadecyl(tripropyl)azanium) (PubChem CID 144564177) has the molecular formula C58H120N2O6 and a molecular weight of 941.61 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioate;bis(octadecyl(tripropyl)azanium).

Molecular Properties

Compound Name2,3-dihydroxybutanedioate;bis(octadecyl(tripropyl)azanium)
PubChem CID144564177
Molecular FormulaC58H120N2O6
Molecular Weight941.61 g/mol
Exact Mass940.91
IUPAC Name2,3-dihydroxybutanedioate;bis(octadecyl(tripropyl)azanium)
SMILESCCCCCCCCCCCCCCCCCC[N+](CCC)(CCC)CCC.CCCCCCCCCCCCCCCCCC[N+](CCC)(CCC)CCC.O=C([O-])C(O)C(O)C(=O)[O-]
InChIInChI=1S/2C27H58N.C4H6O6/c2*1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-28(24-6-2,25-7-3)26-8-4;5-1(3(7)8)2(6)4(9)10/h2*5-27H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)/q2*+1;/p-2
InChIKeyQAPLUUMKQAOBBP-UHFFFAOYSA-L
XLogP13.80
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds49
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.61
LogP ≤ 513.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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;octadecyl(tripropyl)azanium
CID 90034253
octadecyl-dipropyl-(2-trimethoxysilylpropyl)azanium;2,3,4-trihydroxy-4-oxobutanoate
CID 90034280
2-hydroxypropanoate;tetrabutylazanium
CID 15404302
2,4-dihydroxy-4-oxobutanoate;triethyl(hexadecyl)azanium
CID 173458188
propyl-tri(undecyl)azanium
CID 54352857
hexadecyl-[4-[hexadecyl(dipropyl)azaniumyl]butyl]-dipropylazanium
CID 122218461
propyl-tri(tetradecyl)azanium
CID 22408967
dihexyl(dipropyl)azanium
CID 23088856
2,3-dihydroxybutanedioic acid;tetrabutylazanium
CID 87904025
4-[bis(3-carboxybutyl)-undecylazaniumyl]-2-methylbutanoate
CID 177467952
bis(tetrabutylazanium);carbonate
CID 14746847
didecyl(dipropyl)azanium chloride
CID 16747386

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioate;bis(octadecyl(tripropyl)azanium)?
The IUPAC name of 2,3-dihydroxybutanedioate;bis(octadecyl(tripropyl)azanium) (CID 144564177) is 2,3-dihydroxybutanedioate;bis(octadecyl(tripropyl)azanium).
What is the SMILES notation for 2,3-dihydroxybutanedioate;bis(octadecyl(tripropyl)azanium)?
The canonical SMILES for 2,3-dihydroxybutanedioate;bis(octadecyl(tripropyl)azanium) is CCCCCCCCCCCCCCCCCC[N+](CCC)(CCC)CCC.CCCCCCCCCCCCCCCCCC[N+](CCC)(CCC)CCC.O=C([O-])C(O)C(O)C(=O)[O-].
What is the InChIKey of 2,3-dihydroxybutanedioate;bis(octadecyl(tripropyl)azanium)?
The InChIKey is QAPLUUMKQAOBBP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C27H58N.C4H6O6/c2*1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-28(24-6-2,25-7-3)26-8-4;5-1(3(7)8)2(6)4(9)10/h2*5-27H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)/q2*+1;/p-2.
What are the key properties of 2,3-dihydroxybutanedioate;bis(octadecyl(tripropyl)azanium)?
2,3-dihydroxybutanedioate;bis(octadecyl(tripropyl)azanium) has a molecular weight of 941.61 g/mol, XLogP of 13.80, 49 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioate;bis(octadecyl(tripropyl)azanium) is sourced from PubChem (CID 144564177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).