2-hydroxypropane-1,2,3-tricarboxylate;tris(trimethyl(propyl)azanium)

C24H53N3O7 — CID 178080828

IUPAC2-hydroxypropane-1,2,3-tricarboxylate;tris(trimethyl(propyl)azanium)
SMILESCCC[N+](C)(C)C.CCC[N+](C)(C)C.CCC[N+](C)(C)C.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/3C6H16N.C6H8O7/c3*1-5-6-7(2,3)4;7-3(8)1-6(13,5(11)12)2-4(9)10/h3*5-6H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/q3*+1;/p-3
InChIKeyBDXSCCVUMGWFSY-UHFFFAOYSA-K
MW495.70 g/mol
LogP-1.94
Rot. Bonds11

About 2-hydroxypropane-1,2,3-tricarboxylate;tris(trimethyl(propyl)azanium)

2-hydroxypropane-1,2,3-tricarboxylate;tris(trimethyl(propyl)azanium) (PubChem CID 178080828) has the molecular formula C24H53N3O7 and a molecular weight of 495.70 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylate;tris(trimethyl(propyl)azanium).

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylate;tris(trimethyl(propyl)azanium)
PubChem CID178080828
Molecular FormulaC24H53N3O7
Molecular Weight495.70 g/mol
Exact Mass495.39
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylate;tris(trimethyl(propyl)azanium)
SMILESCCC[N+](C)(C)C.CCC[N+](C)(C)C.CCC[N+](C)(C)C.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/3C6H16N.C6H8O7/c3*1-5-6-7(2,3)4;7-3(8)1-6(13,5(11)12)2-4(9)10/h3*5-6H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/q3*+1;/p-3
InChIKeyBDXSCCVUMGWFSY-UHFFFAOYSA-K
XLogP-1.94
TPSA140.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.70
LogP ≤ 5-1.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

tris(2-hydroxyethyl(trimethyl)azanium);2-hydroxypropane-1,2,3-tricarboxylate
CID 11024
trizinc;ethanol;bis(2-hydroxypropane-1,2,3-tricarboxylate)
CID 175506408
pentapotassium;2-hydroxypropane-1,2,3-tricarboxylate;diacetate
CID 173491967
trisodium;hydroxylamine;2-hydroxypropane-1,2,3-tricarboxylate
CID 159887445
tris(barium(2+));bis(2-hydroxypropane-1,2,3-tricarboxylate)
CID 90472924
dysprosium(3+);2-hydroxypropane-1,2,3-tricarboxylate
CID 25679
2-hydroxypropane-1,2,3-tricarboxylate;pentahydrate
CID 22361291
bis(copper(1+));2-hydroxypropane-1,2,3-tricarboxylate
CID 21120021
tris(2-hydroxyethyl(trimethyl)azanium);2-hydroxypropane-1,2,3-tricarboxylate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);iron
CID 170843000
dipotassium;sodium;2-hydroxypropane-1,2,3-tricarboxylate
CID 15251596
sodium;carbanide;2-hydroxypropane-1,2,3-tricarboxylate
CID 23509131
azane;tetrakis(2-hydroxypropane-1,2,3-tricarboxylate);tris(zirconium(4+))
CID 173362553

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylate;tris(trimethyl(propyl)azanium)?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylate;tris(trimethyl(propyl)azanium) (CID 178080828) is 2-hydroxypropane-1,2,3-tricarboxylate;tris(trimethyl(propyl)azanium).
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylate;tris(trimethyl(propyl)azanium)?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylate;tris(trimethyl(propyl)azanium) is CCC[N+](C)(C)C.CCC[N+](C)(C)C.CCC[N+](C)(C)C.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylate;tris(trimethyl(propyl)azanium)?
The InChIKey is BDXSCCVUMGWFSY-UHFFFAOYSA-K. The full InChI is InChI=1S/3C6H16N.C6H8O7/c3*1-5-6-7(2,3)4;7-3(8)1-6(13,5(11)12)2-4(9)10/h3*5-6H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/q3*+1;/p-3.
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylate;tris(trimethyl(propyl)azanium)?
2-hydroxypropane-1,2,3-tricarboxylate;tris(trimethyl(propyl)azanium) has a molecular weight of 495.70 g/mol, XLogP of -1.94, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylate;tris(trimethyl(propyl)azanium) is sourced from PubChem (CID 178080828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).