2-N-[2-[2-[2-(2,5-diamino-N-hexylanilino)ethylamino]ethylamino]ethyl]benzene-1,2,4-triamine

C24H42N8 — CID 10160597

IUPAC2-N-[2-[2-[2-(2,5-diamino-N-hexylanilino)ethylamino]ethylamino]ethyl]benzene-1,2,4-triamine
SMILESCCCCCCN(CCNCCNCCNc1cc(N)ccc1N)c1cc(N)ccc1N
InChIInChI=1S/C24H42N8/c1-2-3-4-5-15-32(24-18-20(26)7-9-22(24)28)16-14-30-11-10-29-12-13-31-23-17-19(25)6-8-21(23)27/h6-9,17-18,29-31H,2-5,10-16,25-28H2,1H3
InChIKeyKXBXQMIYVHNUBR-UHFFFAOYSA-N
MW442.66 g/mol
LogP2.69
Rot. Bonds16

About 2-N-[2-[2-[2-(2,5-diamino-N-hexylanilino)ethylamino]ethylamino]ethyl]benzene-1,2,4-triamine

2-N-[2-[2-[2-(2,5-diamino-N-hexylanilino)ethylamino]ethylamino]ethyl]benzene-1,2,4-triamine (PubChem CID 10160597) has the molecular formula C24H42N8 and a molecular weight of 442.66 g/mol. Its IUPAC name is 2-N-[2-[2-[2-(2,5-diamino-N-hexylanilino)ethylamino]ethylamino]ethyl]benzene-1,2,4-triamine.

Molecular Properties

Compound Name2-N-[2-[2-[2-(2,5-diamino-N-hexylanilino)ethylamino]ethylamino]ethyl]benzene-1,2,4-triamine
PubChem CID10160597
Molecular FormulaC24H42N8
Molecular Weight442.66 g/mol
Exact Mass442.35
IUPAC Name2-N-[2-[2-[2-(2,5-diamino-N-hexylanilino)ethylamino]ethylamino]ethyl]benzene-1,2,4-triamine
SMILESCCCCCCN(CCNCCNCCNc1cc(N)ccc1N)c1cc(N)ccc1N
InChIInChI=1S/C24H42N8/c1-2-3-4-5-15-32(24-18-20(26)7-9-22(24)28)16-14-30-11-10-29-12-13-31-23-17-19(25)6-8-21(23)27/h6-9,17-18,29-31H,2-5,10-16,25-28H2,1H3
InChIKeyKXBXQMIYVHNUBR-UHFFFAOYSA-N
XLogP2.69
TPSA143.41 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.66
LogP ≤ 52.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-[2-[2-(2,5-diamino-N-hexylanilino)ethylamino]ethylamino]ethyl]benzene-1,2,4-triamine?
The IUPAC name of 2-N-[2-[2-[2-(2,5-diamino-N-hexylanilino)ethylamino]ethylamino]ethyl]benzene-1,2,4-triamine (CID 10160597) is 2-N-[2-[2-[2-(2,5-diamino-N-hexylanilino)ethylamino]ethylamino]ethyl]benzene-1,2,4-triamine.
What is the SMILES notation for 2-N-[2-[2-[2-(2,5-diamino-N-hexylanilino)ethylamino]ethylamino]ethyl]benzene-1,2,4-triamine?
The canonical SMILES for 2-N-[2-[2-[2-(2,5-diamino-N-hexylanilino)ethylamino]ethylamino]ethyl]benzene-1,2,4-triamine is CCCCCCN(CCNCCNCCNc1cc(N)ccc1N)c1cc(N)ccc1N.
What is the InChIKey of 2-N-[2-[2-[2-(2,5-diamino-N-hexylanilino)ethylamino]ethylamino]ethyl]benzene-1,2,4-triamine?
The InChIKey is KXBXQMIYVHNUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N8/c1-2-3-4-5-15-32(24-18-20(26)7-9-22(24)28)16-14-30-11-10-29-12-13-31-23-17-19(25)6-8-21(23)27/h6-9,17-18,29-31H,2-5,10-16,25-28H2,1H3.
What are the key properties of 2-N-[2-[2-[2-(2,5-diamino-N-hexylanilino)ethylamino]ethylamino]ethyl]benzene-1,2,4-triamine?
2-N-[2-[2-[2-(2,5-diamino-N-hexylanilino)ethylamino]ethylamino]ethyl]benzene-1,2,4-triamine has a molecular weight of 442.66 g/mol, XLogP of 2.69, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-[2-[2-(2,5-diamino-N-hexylanilino)ethylamino]ethylamino]ethyl]benzene-1,2,4-triamine is sourced from PubChem (CID 10160597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).