4-N,6-N-dioctadecyl-2-N-[3-(2H-triazol-4-yl)phenyl]-1,3,5-triazine-2,4,6-triamine

C47H83N9 — CID 70399656

IUPAC4-N,6-N-dioctadecyl-2-N-[3-(2H-triazol-4-yl)phenyl]-1,3,5-triazine-2,4,6-triamine
SMILESCCCCCCCCCCCCCCCCCCNc1nc(NCCCCCCCCCCCCCCCCCC)nc(Nc2cccc(-c3cn[nH]n3)c2)n1
InChIInChI=1S/C47H83N9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-48-45-52-46(54-47(53-45)51-43-37-35-36-42(40-43)44-41-50-56-55-44)49-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-37,40-41H,3-34,38-39H2,1-2H3,(H,50,55,56)(H3,48,49,51,52,53,54)
InChIKeyPFGZBYNGZCVODH-UHFFFAOYSA-N
MW774.24 g/mol
LogP14.75
Rot. Bonds39

About 4-N,6-N-dioctadecyl-2-N-[3-(2H-triazol-4-yl)phenyl]-1,3,5-triazine-2,4,6-triamine

4-N,6-N-dioctadecyl-2-N-[3-(2H-triazol-4-yl)phenyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 70399656) has the molecular formula C47H83N9 and a molecular weight of 774.24 g/mol. Its IUPAC name is 4-N,6-N-dioctadecyl-2-N-[3-(2H-triazol-4-yl)phenyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N,6-N-dioctadecyl-2-N-[3-(2H-triazol-4-yl)phenyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID70399656
Molecular FormulaC47H83N9
Molecular Weight774.24 g/mol
Exact Mass773.68
IUPAC Name4-N,6-N-dioctadecyl-2-N-[3-(2H-triazol-4-yl)phenyl]-1,3,5-triazine-2,4,6-triamine
SMILESCCCCCCCCCCCCCCCCCCNc1nc(NCCCCCCCCCCCCCCCCCC)nc(Nc2cccc(-c3cn[nH]n3)c2)n1
InChIInChI=1S/C47H83N9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-48-45-52-46(54-47(53-45)51-43-37-35-36-42(40-43)44-41-50-56-55-44)49-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-37,40-41H,3-34,38-39H2,1-2H3,(H,50,55,56)(H3,48,49,51,52,53,54)
InChIKeyPFGZBYNGZCVODH-UHFFFAOYSA-N
XLogP14.75
TPSA116.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds39
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.24
LogP ≤ 514.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-N,6-N-dioctadecyl-2-N-[3-(2H-triazol-4-yl)phenyl]-1,3,5-triazine-2,4,6-triamine with MolForge

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Launch Full Analysis

Related Compounds

2-N,4-N-bis[3-(butylamino)phenyl]-6-phenyl-1,3,5-triazine-2,4-diamine
CID 21331405
N-heptyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 60935756
2-N-(4-anilinophenyl)-4-N-hexadecyl-1,3,5-triazine-2,4,6-triamine
CID 110189277
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
N-pentyl-3-(1H-pyrazol-5-yl)aniline
CID 43745298
4-N-benzyl-2-N-[[3-[[[4-(benzylamino)-6-(pentylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-6-N-pentyl-1,3,5-triazine-2,4,6-triamine
CID 11093629
benzyl N-[3-[4-[3-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6-(pentylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(pentylamino)-1,3,5-triazin-2-yl]phenyl]carbamate
CID 101226205
4-[[4-(dodecylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 154115477
4-N-dodecyl-2-N-phenyl-6-propylpyrimidine-2,4-diamine
CID 58693152
6-chloro-4-N-hexyl-2-N-(4-iodophenyl)-1,3,5-triazine-2,4-diamine
CID 5124094
1-N,3-N-dipentylbenzene-1,3-diamine
CID 19708209
N-hexyl-3-(1,3-oxazol-5-yl)aniline
CID 54865068

Frequently Asked Questions

What is the IUPAC name of 4-N,6-N-dioctadecyl-2-N-[3-(2H-triazol-4-yl)phenyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N,6-N-dioctadecyl-2-N-[3-(2H-triazol-4-yl)phenyl]-1,3,5-triazine-2,4,6-triamine (CID 70399656) is 4-N,6-N-dioctadecyl-2-N-[3-(2H-triazol-4-yl)phenyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N,6-N-dioctadecyl-2-N-[3-(2H-triazol-4-yl)phenyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N,6-N-dioctadecyl-2-N-[3-(2H-triazol-4-yl)phenyl]-1,3,5-triazine-2,4,6-triamine is CCCCCCCCCCCCCCCCCCNc1nc(NCCCCCCCCCCCCCCCCCC)nc(Nc2cccc(-c3cn[nH]n3)c2)n1.
What is the InChIKey of 4-N,6-N-dioctadecyl-2-N-[3-(2H-triazol-4-yl)phenyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is PFGZBYNGZCVODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H83N9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-48-45-52-46(54-47(53-45)51-43-37-35-36-42(40-43)44-41-50-56-55-44)49-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-37,40-41H,3-34,38-39H2,1-2H3,(H,50,55,56)(H3,48,49,51,52,53,54).
What are the key properties of 4-N,6-N-dioctadecyl-2-N-[3-(2H-triazol-4-yl)phenyl]-1,3,5-triazine-2,4,6-triamine?
4-N,6-N-dioctadecyl-2-N-[3-(2H-triazol-4-yl)phenyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 774.24 g/mol, XLogP of 14.75, 39 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,6-N-dioctadecyl-2-N-[3-(2H-triazol-4-yl)phenyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 70399656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).