bis(N-butylbutan-1-amine);2-hydroxypropane-1,2,3-tricarboxylic acid

C22H46N2O7 — CID 173418121

IUPACbis(N-butylbutan-1-amine);2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCCCNCCCC.CCCCNCCCC.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/2C8H19N.C6H8O7/c2*1-3-5-7-9-8-6-4-2;7-3(8)1-6(13,5(11)12)2-4(9)10/h2*9H,3-8H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyJMVJTDSUMHTACN-UHFFFAOYSA-N
MW450.62 g/mol
LogP3.10
Rot. Bonds17

About bis(N-butylbutan-1-amine);2-hydroxypropane-1,2,3-tricarboxylic acid

bis(N-butylbutan-1-amine);2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 173418121) has the molecular formula C22H46N2O7 and a molecular weight of 450.62 g/mol. Its IUPAC name is bis(N-butylbutan-1-amine);2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Namebis(N-butylbutan-1-amine);2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID173418121
Molecular FormulaC22H46N2O7
Molecular Weight450.62 g/mol
Exact Mass450.33
IUPAC Namebis(N-butylbutan-1-amine);2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCCCNCCCC.CCCCNCCCC.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/2C8H19N.C6H8O7/c2*1-3-5-7-9-8-6-4-2;7-3(8)1-6(13,5(11)12)2-4(9)10/h2*9H,3-8H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyJMVJTDSUMHTACN-UHFFFAOYSA-N
XLogP3.10
TPSA156.19 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 53.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxypropane-1,2,3-tricarboxylic acid;octanoic acid
CID 161458349
2-hydroxy-2-methylbutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87931123
N,N-dibutylbutan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87904249
2-hydroxypropane-1,2,3-tricarboxylic acid;methanol
CID 87382706
2-hydroxypropane-1,2,3-tricarboxylic acid;octane;zinc
CID 175369436
N-butylbutan-1-amine;decanedioic acid
CID 159923840
ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid;methanol
CID 161021171
azane;ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 173341886
2-hydroxy-2-icosylbutanedioic acid
CID 18762279
dipotassium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;tetracosan-1-ol
CID 175149291
bromomethane;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 158369615
N-butylbutan-1-amine;octanoic acid
CID 53326963

Frequently Asked Questions

What is the IUPAC name of bis(N-butylbutan-1-amine);2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of bis(N-butylbutan-1-amine);2-hydroxypropane-1,2,3-tricarboxylic acid (CID 173418121) is bis(N-butylbutan-1-amine);2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for bis(N-butylbutan-1-amine);2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for bis(N-butylbutan-1-amine);2-hydroxypropane-1,2,3-tricarboxylic acid is CCCCNCCCC.CCCCNCCCC.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of bis(N-butylbutan-1-amine);2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is JMVJTDSUMHTACN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H19N.C6H8O7/c2*1-3-5-7-9-8-6-4-2;7-3(8)1-6(13,5(11)12)2-4(9)10/h2*9H,3-8H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of bis(N-butylbutan-1-amine);2-hydroxypropane-1,2,3-tricarboxylic acid?
bis(N-butylbutan-1-amine);2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 450.62 g/mol, XLogP of 3.10, 17 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-butylbutan-1-amine);2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 173418121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).