propane-1,2,3-tricarboxylic acid;tris(2-propylcyclohexan-1-amine)

C33H65N3O6 — CID 69040247

IUPACpropane-1,2,3-tricarboxylic acid;tris(2-propylcyclohexan-1-amine)
SMILESCCCC1CCCCC1N.CCCC1CCCCC1N.CCCC1CCCCC1N.O=C(O)CC(CC(=O)O)C(=O)O
InChIInChI=1S/3C9H19N.C6H8O6/c3*1-2-5-8-6-3-4-7-9(8)10;7-4(8)1-3(6(11)12)2-5(9)10/h3*8-9H,2-7,10H2,1H3;3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyMYTQBWBHWQBVKU-UHFFFAOYSA-N
MW599.90 g/mol
LogP6.55
Rot. Bonds11

About propane-1,2,3-tricarboxylic acid;tris(2-propylcyclohexan-1-amine)

propane-1,2,3-tricarboxylic acid;tris(2-propylcyclohexan-1-amine) (PubChem CID 69040247) has the molecular formula C33H65N3O6 and a molecular weight of 599.90 g/mol. Its IUPAC name is propane-1,2,3-tricarboxylic acid;tris(2-propylcyclohexan-1-amine).

Molecular Properties

Compound Namepropane-1,2,3-tricarboxylic acid;tris(2-propylcyclohexan-1-amine)
PubChem CID69040247
Molecular FormulaC33H65N3O6
Molecular Weight599.90 g/mol
Exact Mass599.49
IUPAC Namepropane-1,2,3-tricarboxylic acid;tris(2-propylcyclohexan-1-amine)
SMILESCCCC1CCCCC1N.CCCC1CCCCC1N.CCCC1CCCCC1N.O=C(O)CC(CC(=O)O)C(=O)O
InChIInChI=1S/3C9H19N.C6H8O6/c3*1-2-5-8-6-3-4-7-9(8)10;7-4(8)1-3(6(11)12)2-5(9)10/h3*8-9H,2-7,10H2,1H3;3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyMYTQBWBHWQBVKU-UHFFFAOYSA-N
XLogP6.55
TPSA189.96 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500599.90
LogP ≤ 56.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-propylbutanedioic acid
CID 12648185
butane-1,2,3,4-tetracarboxylic acid;2-methylcyclohexan-1-amine
CID 172742405
2-pentylcyclohexan-1-amine
CID 23132313
cis-(1S,2R)-1,2-dipropylcyclohexane
CID 143217114
tris(10-(4-ethylcyclohexyl)decan-1-amine);propane-1,2,3-tricarboxylic acid
CID 160702739
2-[(1S,2R)-2-aminocyclohexyl]propanoic acid
CID 130898751
2-heptylcyclohexan-1-amine
CID 23132318
2-dodecylcyclohexan-1-amine
CID 63400047
(2S)-2-ethylbutanedioic acid
CID 6997245
5-(2-aminocyclopentyl)pentanoic acid
CID 163221565
trisodium;hydride;propane-1,2,3-tricarboxylic acid
CID 173014092
2-hexadecylbutanedioic acid;octadecane
CID 174480572

Frequently Asked Questions

What is the IUPAC name of propane-1,2,3-tricarboxylic acid;tris(2-propylcyclohexan-1-amine)?
The IUPAC name of propane-1,2,3-tricarboxylic acid;tris(2-propylcyclohexan-1-amine) (CID 69040247) is propane-1,2,3-tricarboxylic acid;tris(2-propylcyclohexan-1-amine).
What is the SMILES notation for propane-1,2,3-tricarboxylic acid;tris(2-propylcyclohexan-1-amine)?
The canonical SMILES for propane-1,2,3-tricarboxylic acid;tris(2-propylcyclohexan-1-amine) is CCCC1CCCCC1N.CCCC1CCCCC1N.CCCC1CCCCC1N.O=C(O)CC(CC(=O)O)C(=O)O.
What is the InChIKey of propane-1,2,3-tricarboxylic acid;tris(2-propylcyclohexan-1-amine)?
The InChIKey is MYTQBWBHWQBVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H19N.C6H8O6/c3*1-2-5-8-6-3-4-7-9(8)10;7-4(8)1-3(6(11)12)2-5(9)10/h3*8-9H,2-7,10H2,1H3;3H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of propane-1,2,3-tricarboxylic acid;tris(2-propylcyclohexan-1-amine)?
propane-1,2,3-tricarboxylic acid;tris(2-propylcyclohexan-1-amine) has a molecular weight of 599.90 g/mol, XLogP of 6.55, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1,2,3-tricarboxylic acid;tris(2-propylcyclohexan-1-amine) is sourced from PubChem (CID 69040247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).