2-N-(4-anilinophenyl)-4-N-hexadecyl-1,3,5-triazine-2,4,6-triamine

C31H47N7 — CID 110189277

IUPAC2-N-(4-anilinophenyl)-4-N-hexadecyl-1,3,5-triazine-2,4,6-triamine
SMILESCCCCCCCCCCCCCCCCNc1nc(N)nc(Nc2ccc(Nc3ccccc3)cc2)n1
InChIInChI=1S/C31H47N7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-25-33-30-36-29(32)37-31(38-30)35-28-23-21-27(22-24-28)34-26-19-16-15-17-20-26/h15-17,19-24,34H,2-14,18,25H2,1H3,(H4,32,33,35,36,37,38)
InChIKeyUIAJUZWNXDVRSP-UHFFFAOYSA-N
MW517.77 g/mol
LogP8.83
Rot. Bonds20

About 2-N-(4-anilinophenyl)-4-N-hexadecyl-1,3,5-triazine-2,4,6-triamine

2-N-(4-anilinophenyl)-4-N-hexadecyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 110189277) has the molecular formula C31H47N7 and a molecular weight of 517.77 g/mol. Its IUPAC name is 2-N-(4-anilinophenyl)-4-N-hexadecyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-(4-anilinophenyl)-4-N-hexadecyl-1,3,5-triazine-2,4,6-triamine
PubChem CID110189277
Molecular FormulaC31H47N7
Molecular Weight517.77 g/mol
Exact Mass517.39
IUPAC Name2-N-(4-anilinophenyl)-4-N-hexadecyl-1,3,5-triazine-2,4,6-triamine
SMILESCCCCCCCCCCCCCCCCNc1nc(N)nc(Nc2ccc(Nc3ccccc3)cc2)n1
InChIInChI=1S/C31H47N7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-25-33-30-36-29(32)37-31(38-30)35-28-23-21-27(22-24-28)34-26-19-16-15-17-20-26/h15-17,19-24,34H,2-14,18,25H2,1H3,(H4,32,33,35,36,37,38)
InChIKeyUIAJUZWNXDVRSP-UHFFFAOYSA-N
XLogP8.83
TPSA100.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.77
LogP ≤ 58.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-N-(4-anilinophenyl)-4-N-hexadecyl-1,3,5-triazine-2,4,6-triamine with MolForge

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Related Compounds

6-N-[5-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]pentyl]-2-N,4-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 20775300
2-N,4-N-didecyl-1,3,5-triazine-2,4,6-triamine
CID 68586329
4-N-butyl-2-N-(4-tert-butylphenyl)-1,3,5-triazine-2,4,6-triamine
CID 101120334
4-[[4-(dodecylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 154115477
6-chloro-4-N-hexyl-2-N-(4-iodophenyl)-1,3,5-triazine-2,4-diamine
CID 5124094
4-N,6-N-bis(2-aminoethyl)-2-N-phenyl-1,3,5-triazine-2,4,6-triamine;ethane
CID 145028947
5-[[4-anilino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]pentan-1-ol
CID 134135652
6-methyl-2-N-pentyl-4-N-phenylpyrimidine-2,4-diamine
CID 112925484
4-N-dodecyl-2-N-phenyl-6-propylpyrimidine-2,4-diamine
CID 58693152
N-nonadecylaniline
CID 54509054
N-heptylaniline;hydrate
CID 174886464
2-N-butyl-1,3,5-triazine-2,4,6-triamine;pentane
CID 142941534

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-anilinophenyl)-4-N-hexadecyl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-(4-anilinophenyl)-4-N-hexadecyl-1,3,5-triazine-2,4,6-triamine (CID 110189277) is 2-N-(4-anilinophenyl)-4-N-hexadecyl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-(4-anilinophenyl)-4-N-hexadecyl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-(4-anilinophenyl)-4-N-hexadecyl-1,3,5-triazine-2,4,6-triamine is CCCCCCCCCCCCCCCCNc1nc(N)nc(Nc2ccc(Nc3ccccc3)cc2)n1.
What is the InChIKey of 2-N-(4-anilinophenyl)-4-N-hexadecyl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is UIAJUZWNXDVRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-25-33-30-36-29(32)37-31(38-30)35-28-23-21-27(22-24-28)34-26-19-16-15-17-20-26/h15-17,19-24,34H,2-14,18,25H2,1H3,(H4,32,33,35,36,37,38).
What are the key properties of 2-N-(4-anilinophenyl)-4-N-hexadecyl-1,3,5-triazine-2,4,6-triamine?
2-N-(4-anilinophenyl)-4-N-hexadecyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 517.77 g/mol, XLogP of 8.83, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-anilinophenyl)-4-N-hexadecyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 110189277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).