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

C27H38N10O — CID 89027758

IUPAC2-N-(2-ethylhexyl)-4-N-[3-[N-methyl-4-[(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)cc2)n1
InChIInChI=1S/C27H38N10O/c1-4-6-8-20(5-2)19-30-27-32-25(28)31-26(33-27)29-17-7-18-37(3)24-15-13-22(14-16-24)35-34-21-9-11-23(36-38)12-10-21/h9-16,20H,4-8,17-19H2,1-3H3,(H4,28,29,30,31,32,33)/b35-34+
InChIKeyHMEFBDALOJJPOH-XAHDOWKMSA-N
MW518.67 g/mol
LogP6.83
Rot. Bonds16

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

2-N-(2-ethylhexyl)-4-N-[3-[N-methyl-4-[(4-nitrosophenyl)diazenyl]anilino]propyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 89027758) has the molecular formula C27H38N10O and a molecular weight of 518.67 g/mol. Its IUPAC name is 2-N-(2-ethylhexyl)-4-N-[3-[N-methyl-4-[(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-[(4-nitrosophenyl)diazenyl]anilino]propyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID89027758
Molecular FormulaC27H38N10O
Molecular Weight518.67 g/mol
Exact Mass518.32
IUPAC Name2-N-(2-ethylhexyl)-4-N-[3-[N-methyl-4-[(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)cc2)n1
InChIInChI=1S/C27H38N10O/c1-4-6-8-20(5-2)19-30-27-32-25(28)31-26(33-27)29-17-7-18-37(3)24-15-13-22(14-16-24)35-34-21-9-11-23(36-38)12-10-21/h9-16,20H,4-8,17-19H2,1-3H3,(H4,28,29,30,31,32,33)/b35-34+
InChIKeyHMEFBDALOJJPOH-XAHDOWKMSA-N
XLogP6.83
TPSA146.14 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500518.67
LogP ≤ 56.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-ethylhexyl)-4-N-[3-[N-methyl-4-[(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-[(4-nitrosophenyl)diazenyl]anilino]propyl]-1,3,5-triazine-2,4,6-triamine (CID 89027758) is 2-N-(2-ethylhexyl)-4-N-[3-[N-methyl-4-[(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-[(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-[(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)cc2)n1.
What is the InChIKey of 2-N-(2-ethylhexyl)-4-N-[3-[N-methyl-4-[(4-nitrosophenyl)diazenyl]anilino]propyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is HMEFBDALOJJPOH-XAHDOWKMSA-N. The full InChI is InChI=1S/C27H38N10O/c1-4-6-8-20(5-2)19-30-27-32-25(28)31-26(33-27)29-17-7-18-37(3)24-15-13-22(14-16-24)35-34-21-9-11-23(36-38)12-10-21/h9-16,20H,4-8,17-19H2,1-3H3,(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-[(4-nitrosophenyl)diazenyl]anilino]propyl]-1,3,5-triazine-2,4,6-triamine?
2-N-(2-ethylhexyl)-4-N-[3-[N-methyl-4-[(4-nitrosophenyl)diazenyl]anilino]propyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 518.67 g/mol, XLogP of 6.83, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-ethylhexyl)-4-N-[3-[N-methyl-4-[(4-nitrosophenyl)diazenyl]anilino]propyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 89027758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).