hexakis(hexanoic acid);1,3,5-triazine-2,4,6-triamine

C39H78N6O12 — CID 19838957

IUPAChexakis(hexanoic acid);1,3,5-triazine-2,4,6-triamine
SMILESCCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.Nc1nc(N)nc(N)n1
InChIInChI=1S/6C6H12O2.C3H6N6/c6*1-2-3-4-5-6(7)8;4-1-7-2(5)9-3(6)8-1/h6*2-5H2,1H3,(H,7,8);(H6,4,5,6,7,8,9)
InChIKeyXLBYFVAAJGRJMO-UHFFFAOYSA-N
MW823.08 g/mol
LogP8.53
Rot. Bonds24

About hexakis(hexanoic acid);1,3,5-triazine-2,4,6-triamine

hexakis(hexanoic acid);1,3,5-triazine-2,4,6-triamine (PubChem CID 19838957) has the molecular formula C39H78N6O12 and a molecular weight of 823.08 g/mol. Its IUPAC name is hexakis(hexanoic acid);1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Namehexakis(hexanoic acid);1,3,5-triazine-2,4,6-triamine
PubChem CID19838957
Molecular FormulaC39H78N6O12
Molecular Weight823.08 g/mol
Exact Mass822.57
IUPAC Namehexakis(hexanoic acid);1,3,5-triazine-2,4,6-triamine
SMILESCCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.Nc1nc(N)nc(N)n1
InChIInChI=1S/6C6H12O2.C3H6N6/c6*1-2-3-4-5-6(7)8;4-1-7-2(5)9-3(6)8-1/h6*2-5H2,1H3,(H,7,8);(H6,4,5,6,7,8,9)
InChIKeyXLBYFVAAJGRJMO-UHFFFAOYSA-N
XLogP8.53
TPSA340.53 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms57
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500823.08
LogP ≤ 58.53
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexakis(hexanoic acid);1,3,5-triazine-2,4,6-triamine?
The IUPAC name of hexakis(hexanoic acid);1,3,5-triazine-2,4,6-triamine (CID 19838957) is hexakis(hexanoic acid);1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for hexakis(hexanoic acid);1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for hexakis(hexanoic acid);1,3,5-triazine-2,4,6-triamine is CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.Nc1nc(N)nc(N)n1.
What is the InChIKey of hexakis(hexanoic acid);1,3,5-triazine-2,4,6-triamine?
The InChIKey is XLBYFVAAJGRJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/6C6H12O2.C3H6N6/c6*1-2-3-4-5-6(7)8;4-1-7-2(5)9-3(6)8-1/h6*2-5H2,1H3,(H,7,8);(H6,4,5,6,7,8,9).
What are the key properties of hexakis(hexanoic acid);1,3,5-triazine-2,4,6-triamine?
hexakis(hexanoic acid);1,3,5-triazine-2,4,6-triamine has a molecular weight of 823.08 g/mol, XLogP of 8.53, 24 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(hexanoic acid);1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 19838957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).