tris(10-(4-ethylcyclohexyl)decan-1-amine);propane-1,2,3-tricarboxylic acid

C60H119N3O6 — CID 160702739

IUPACtris(10-(4-ethylcyclohexyl)decan-1-amine);propane-1,2,3-tricarboxylic acid
SMILESCCC1CCC(CCCCCCCCCCN)CC1.CCC1CCC(CCCCCCCCCCN)CC1.CCC1CCC(CCCCCCCCCCN)CC1.O=C(O)CC(CC(=O)O)C(=O)O
InChIInChI=1S/3C18H37N.C6H8O6/c3*1-2-17-12-14-18(15-13-17)11-9-7-5-3-4-6-8-10-16-19;7-4(8)1-3(6(11)12)2-5(9)10/h3*17-18H,2-16,19H2,1H3;3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyRQVFJUZHIGGJTI-UHFFFAOYSA-N
MW978.63 g/mol
LogP16.65
Rot. Bonds38

About tris(10-(4-ethylcyclohexyl)decan-1-amine);propane-1,2,3-tricarboxylic acid

tris(10-(4-ethylcyclohexyl)decan-1-amine);propane-1,2,3-tricarboxylic acid (PubChem CID 160702739) has the molecular formula C60H119N3O6 and a molecular weight of 978.63 g/mol. Its IUPAC name is tris(10-(4-ethylcyclohexyl)decan-1-amine);propane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Nametris(10-(4-ethylcyclohexyl)decan-1-amine);propane-1,2,3-tricarboxylic acid
PubChem CID160702739
Molecular FormulaC60H119N3O6
Molecular Weight978.63 g/mol
Exact Mass977.91
IUPAC Nametris(10-(4-ethylcyclohexyl)decan-1-amine);propane-1,2,3-tricarboxylic acid
SMILESCCC1CCC(CCCCCCCCCCN)CC1.CCC1CCC(CCCCCCCCCCN)CC1.CCC1CCC(CCCCCCCCCCN)CC1.O=C(O)CC(CC(=O)O)C(=O)O
InChIInChI=1S/3C18H37N.C6H8O6/c3*1-2-17-12-14-18(15-13-17)11-9-7-5-3-4-6-8-10-16-19;7-4(8)1-3(6(11)12)2-5(9)10/h3*17-18H,2-16,19H2,1H3;3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyRQVFJUZHIGGJTI-UHFFFAOYSA-N
XLogP16.65
TPSA189.96 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500978.63
LogP ≤ 516.65
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

butane-1,2,3,4-tetracarboxylic acid;tetrakis(10-(3-butylcyclohexyl)decan-1-amine)
CID 161493224
2-aminoacetic acid;ethylcyclopropane
CID 144543522
16-[4-(aminomethyl)cyclohexyl]hexadecanoic acid
CID 67111658
3-carbonoperoxoylpentanedioic acid;hexan-1-amine
CID 158028984
propane-1,2,3-tricarboxylic acid;tris(2-propylcyclohexan-1-amine)
CID 69040247
1-ethyl-4-[2-(4-heptylcyclohexyl)ethyl]cyclohexane
CID 14227509
4-(3-aminopropyl)cyclohexane-1-carboxylic acid
CID 126844543
acetic acid;ethylcyclopropane
CID 175213909
1-ethyl-4-[4-(5-fluoropentyl)cyclohexyl]cyclohexane
CID 70489412
6-cyclohexylhexan-1-amine
CID 19875455
(2S)-2-ethylbutanedioic acid
CID 6997245
hexane-1,6-diamine;2-methylpropanoic acid
CID 21426939

Frequently Asked Questions

What is the IUPAC name of tris(10-(4-ethylcyclohexyl)decan-1-amine);propane-1,2,3-tricarboxylic acid?
The IUPAC name of tris(10-(4-ethylcyclohexyl)decan-1-amine);propane-1,2,3-tricarboxylic acid (CID 160702739) is tris(10-(4-ethylcyclohexyl)decan-1-amine);propane-1,2,3-tricarboxylic acid.
What is the SMILES notation for tris(10-(4-ethylcyclohexyl)decan-1-amine);propane-1,2,3-tricarboxylic acid?
The canonical SMILES for tris(10-(4-ethylcyclohexyl)decan-1-amine);propane-1,2,3-tricarboxylic acid is CCC1CCC(CCCCCCCCCCN)CC1.CCC1CCC(CCCCCCCCCCN)CC1.CCC1CCC(CCCCCCCCCCN)CC1.O=C(O)CC(CC(=O)O)C(=O)O.
What is the InChIKey of tris(10-(4-ethylcyclohexyl)decan-1-amine);propane-1,2,3-tricarboxylic acid?
The InChIKey is RQVFJUZHIGGJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H37N.C6H8O6/c3*1-2-17-12-14-18(15-13-17)11-9-7-5-3-4-6-8-10-16-19;7-4(8)1-3(6(11)12)2-5(9)10/h3*17-18H,2-16,19H2,1H3;3H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of tris(10-(4-ethylcyclohexyl)decan-1-amine);propane-1,2,3-tricarboxylic acid?
tris(10-(4-ethylcyclohexyl)decan-1-amine);propane-1,2,3-tricarboxylic acid has a molecular weight of 978.63 g/mol, XLogP of 16.65, 38 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(10-(4-ethylcyclohexyl)decan-1-amine);propane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 160702739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).