6-N-butyl-2-N-[2-(4-methoxyphenyl)ethyl]-4-N-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]-1,3,5-triazine-2,4,6-triamine

C28H38N10O4 — CID 23787166

IUPAC6-N-butyl-2-N-[2-(4-methoxyphenyl)ethyl]-4-N-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]-1,3,5-triazine-2,4,6-triamine
SMILESCCCCNc1nc(NCCCCCCNc2ccc([N+](=O)[O-])c3nonc23)nc(NCCc2ccc(OC)cc2)n1
InChIInChI=1S/C28H38N10O4/c1-3-4-16-30-26-33-27(35-28(34-26)32-19-15-20-9-11-21(41-2)12-10-20)31-18-8-6-5-7-17-29-22-13-14-23(38(39)40)25-24(22)36-42-37-25/h9-14,29H,3-8,15-19H2,1-2H3,(H3,30,31,32,33,34,35)
InChIKeyZVNUBIOFBCGXPD-UHFFFAOYSA-N
MW578.68 g/mol
LogP5.28
Rot. Bonds19

About 6-N-butyl-2-N-[2-(4-methoxyphenyl)ethyl]-4-N-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]-1,3,5-triazine-2,4,6-triamine

6-N-butyl-2-N-[2-(4-methoxyphenyl)ethyl]-4-N-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 23787166) has the molecular formula C28H38N10O4 and a molecular weight of 578.68 g/mol. Its IUPAC name is 6-N-butyl-2-N-[2-(4-methoxyphenyl)ethyl]-4-N-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name6-N-butyl-2-N-[2-(4-methoxyphenyl)ethyl]-4-N-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID23787166
Molecular FormulaC28H38N10O4
Molecular Weight578.68 g/mol
Exact Mass578.31
IUPAC Name6-N-butyl-2-N-[2-(4-methoxyphenyl)ethyl]-4-N-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]-1,3,5-triazine-2,4,6-triamine
SMILESCCCCNc1nc(NCCCCCCNc2ccc([N+](=O)[O-])c3nonc23)nc(NCCc2ccc(OC)cc2)n1
InChIInChI=1S/C28H38N10O4/c1-3-4-16-30-26-33-27(35-28(34-26)32-19-15-20-9-11-21(41-2)12-10-20)31-18-8-6-5-7-17-29-22-13-14-23(38(39)40)25-24(22)36-42-37-25/h9-14,29H,3-8,15-19H2,1-2H3,(H3,30,31,32,33,34,35)
InChIKeyZVNUBIOFBCGXPD-UHFFFAOYSA-N
XLogP5.28
TPSA178.08 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500578.68
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-N-butyl-2-N-[2-(4-methoxyphenyl)ethyl]-4-N-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 6-N-butyl-2-N-[2-(4-methoxyphenyl)ethyl]-4-N-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]-1,3,5-triazine-2,4,6-triamine (CID 23787166) is 6-N-butyl-2-N-[2-(4-methoxyphenyl)ethyl]-4-N-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 6-N-butyl-2-N-[2-(4-methoxyphenyl)ethyl]-4-N-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 6-N-butyl-2-N-[2-(4-methoxyphenyl)ethyl]-4-N-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]-1,3,5-triazine-2,4,6-triamine is CCCCNc1nc(NCCCCCCNc2ccc([N+](=O)[O-])c3nonc23)nc(NCCc2ccc(OC)cc2)n1.
What is the InChIKey of 6-N-butyl-2-N-[2-(4-methoxyphenyl)ethyl]-4-N-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is ZVNUBIOFBCGXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N10O4/c1-3-4-16-30-26-33-27(35-28(34-26)32-19-15-20-9-11-21(41-2)12-10-20)31-18-8-6-5-7-17-29-22-13-14-23(38(39)40)25-24(22)36-42-37-25/h9-14,29H,3-8,15-19H2,1-2H3,(H3,30,31,32,33,34,35).
What are the key properties of 6-N-butyl-2-N-[2-(4-methoxyphenyl)ethyl]-4-N-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]-1,3,5-triazine-2,4,6-triamine?
6-N-butyl-2-N-[2-(4-methoxyphenyl)ethyl]-4-N-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 578.68 g/mol, XLogP of 5.28, 19 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-butyl-2-N-[2-(4-methoxyphenyl)ethyl]-4-N-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 23787166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).