2-N-(2-ethylhexyl)-4-N-[3-[N-methyl-4-[(2-nitro-4-nitrosophenyl)diazenyl]anilino]propyl]-1,3,5-triazine-2,4,6-triamine

C27H37N11O3 — CID 89258254

IUPAC2-N-(2-ethylhexyl)-4-N-[3-[N-methyl-4-[(2-nitro-4-nitrosophenyl)diazenyl]anilino]propyl]-1,3,5-triazine-2,4,6-triamine
SMILESCCCCC(CC)CNc1nc(N)nc(NCCCN(C)c2ccc(/N=N/c3ccc(N=O)cc3[N+](=O)[O-])cc2)n1
InChIInChI=1S/C27H37N11O3/c1-4-6-8-19(5-2)18-30-27-32-25(28)31-26(33-27)29-15-7-16-37(3)22-12-9-20(10-13-22)34-35-23-14-11-21(36-39)17-24(23)38(40)41/h9-14,17,19H,4-8,15-16,18H2,1-3H3,(H4,28,29,30,31,32,33)/b35-34+
InChIKeyHNHFHBLQEDUHTC-XAHDOWKMSA-N
MW563.67 g/mol
LogP6.74
Rot. Bonds17

About 2-N-(2-ethylhexyl)-4-N-[3-[N-methyl-4-[(2-nitro-4-nitrosophenyl)diazenyl]anilino]propyl]-1,3,5-triazine-2,4,6-triamine

2-N-(2-ethylhexyl)-4-N-[3-[N-methyl-4-[(2-nitro-4-nitrosophenyl)diazenyl]anilino]propyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 89258254) has the molecular formula C27H37N11O3 and a molecular weight of 563.67 g/mol. Its IUPAC name is 2-N-(2-ethylhexyl)-4-N-[3-[N-methyl-4-[(2-nitro-4-nitrosophenyl)diazenyl]anilino]propyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-(2-ethylhexyl)-4-N-[3-[N-methyl-4-[(2-nitro-4-nitrosophenyl)diazenyl]anilino]propyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID89258254
Molecular FormulaC27H37N11O3
Molecular Weight563.67 g/mol
Exact Mass563.31
IUPAC Name2-N-(2-ethylhexyl)-4-N-[3-[N-methyl-4-[(2-nitro-4-nitrosophenyl)diazenyl]anilino]propyl]-1,3,5-triazine-2,4,6-triamine
SMILESCCCCC(CC)CNc1nc(N)nc(NCCCN(C)c2ccc(/N=N/c3ccc(N=O)cc3[N+](=O)[O-])cc2)n1
InChIInChI=1S/C27H37N11O3/c1-4-6-8-19(5-2)18-30-27-32-25(28)31-26(33-27)29-15-7-16-37(3)22-12-9-20(10-13-22)34-35-23-14-11-21(36-39)17-24(23)38(40)41/h9-14,17,19H,4-8,15-16,18H2,1-3H3,(H4,28,29,30,31,32,33)/b35-34+
InChIKeyHNHFHBLQEDUHTC-XAHDOWKMSA-N
XLogP6.74
TPSA189.28 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500563.67
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-ethylhexyl)-4-N-[3-[N-methyl-4-[(2-nitro-4-nitrosophenyl)diazenyl]anilino]propyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-(2-ethylhexyl)-4-N-[3-[N-methyl-4-[(2-nitro-4-nitrosophenyl)diazenyl]anilino]propyl]-1,3,5-triazine-2,4,6-triamine (CID 89258254) is 2-N-(2-ethylhexyl)-4-N-[3-[N-methyl-4-[(2-nitro-4-nitrosophenyl)diazenyl]anilino]propyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-(2-ethylhexyl)-4-N-[3-[N-methyl-4-[(2-nitro-4-nitrosophenyl)diazenyl]anilino]propyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-(2-ethylhexyl)-4-N-[3-[N-methyl-4-[(2-nitro-4-nitrosophenyl)diazenyl]anilino]propyl]-1,3,5-triazine-2,4,6-triamine is CCCCC(CC)CNc1nc(N)nc(NCCCN(C)c2ccc(/N=N/c3ccc(N=O)cc3[N+](=O)[O-])cc2)n1.
What is the InChIKey of 2-N-(2-ethylhexyl)-4-N-[3-[N-methyl-4-[(2-nitro-4-nitrosophenyl)diazenyl]anilino]propyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is HNHFHBLQEDUHTC-XAHDOWKMSA-N. The full InChI is InChI=1S/C27H37N11O3/c1-4-6-8-19(5-2)18-30-27-32-25(28)31-26(33-27)29-15-7-16-37(3)22-12-9-20(10-13-22)34-35-23-14-11-21(36-39)17-24(23)38(40)41/h9-14,17,19H,4-8,15-16,18H2,1-3H3,(H4,28,29,30,31,32,33)/b35-34+.
What are the key properties of 2-N-(2-ethylhexyl)-4-N-[3-[N-methyl-4-[(2-nitro-4-nitrosophenyl)diazenyl]anilino]propyl]-1,3,5-triazine-2,4,6-triamine?
2-N-(2-ethylhexyl)-4-N-[3-[N-methyl-4-[(2-nitro-4-nitrosophenyl)diazenyl]anilino]propyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 563.67 g/mol, XLogP of 6.74, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-ethylhexyl)-4-N-[3-[N-methyl-4-[(2-nitro-4-nitrosophenyl)diazenyl]anilino]propyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 89258254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).