N-[4-[4-[[4-[[4,6-bis(hexanoylamino)-1,3,5-triazin-2-yl]-hexanoylamino]phenyl]diazenyl]-N-hexanoylanilino]-6-(hexanoylamino)-1,3,5-triazin-2-yl]hexanamide

C54H78N14O6 — CID 165365346

IUPACN-[4-[4-[[4-[[4,6-bis(hexanoylamino)-1,3,5-triazin-2-yl]-hexanoylamino]phenyl]diazenyl]-N-hexanoylanilino]-6-(hexanoylamino)-1,3,5-triazin-2-yl]hexanamide
SMILESCCCCCC(=O)Nc1nc(NC(=O)CCCCC)nc(N(C(=O)CCCCC)c2ccc(/N=N/c3ccc(N(C(=O)CCCCC)c4nc(NC(=O)CCCCC)nc(NC(=O)CCCCC)n4)cc3)cc2)n1
InChIInChI=1S/C54H78N14O6/c1-7-13-19-25-43(69)55-49-59-50(56-44(70)26-20-14-8-2)62-53(61-49)67(47(73)29-23-17-11-5)41-35-31-39(32-36-41)65-66-40-33-37-42(38-34-40)68(48(74)30-24-18-12-6)54-63-51(57-45(71)27-21-15-9-3)60-52(64-54)58-46(72)28-22-16-10-4/h31-38H,7-30H2,1-6H3,(H2,55,56,59,61,62,69,70)(H2,57,58,60,63,64,71,72)/b66-65+
InChIKeyPYCROBOAHOPGFK-AZGLQUJLSA-N
MW1019.31 g/mol
LogP13.04
Rot. Bonds34

About N-[4-[4-[[4-[[4,6-bis(hexanoylamino)-1,3,5-triazin-2-yl]-hexanoylamino]phenyl]diazenyl]-N-hexanoylanilino]-6-(hexanoylamino)-1,3,5-triazin-2-yl]hexanamide

N-[4-[4-[[4-[[4,6-bis(hexanoylamino)-1,3,5-triazin-2-yl]-hexanoylamino]phenyl]diazenyl]-N-hexanoylanilino]-6-(hexanoylamino)-1,3,5-triazin-2-yl]hexanamide (PubChem CID 165365346) has the molecular formula C54H78N14O6 and a molecular weight of 1019.31 g/mol. Its IUPAC name is N-[4-[4-[[4-[[4,6-bis(hexanoylamino)-1,3,5-triazin-2-yl]-hexanoylamino]phenyl]diazenyl]-N-hexanoylanilino]-6-(hexanoylamino)-1,3,5-triazin-2-yl]hexanamide.

Molecular Properties

Compound NameN-[4-[4-[[4-[[4,6-bis(hexanoylamino)-1,3,5-triazin-2-yl]-hexanoylamino]phenyl]diazenyl]-N-hexanoylanilino]-6-(hexanoylamino)-1,3,5-triazin-2-yl]hexanamide
PubChem CID165365346
Molecular FormulaC54H78N14O6
Molecular Weight1019.31 g/mol
Exact Mass1018.62
IUPAC NameN-[4-[4-[[4-[[4,6-bis(hexanoylamino)-1,3,5-triazin-2-yl]-hexanoylamino]phenyl]diazenyl]-N-hexanoylanilino]-6-(hexanoylamino)-1,3,5-triazin-2-yl]hexanamide
SMILESCCCCCC(=O)Nc1nc(NC(=O)CCCCC)nc(N(C(=O)CCCCC)c2ccc(/N=N/c3ccc(N(C(=O)CCCCC)c4nc(NC(=O)CCCCC)nc(NC(=O)CCCCC)n4)cc3)cc2)n1
InChIInChI=1S/C54H78N14O6/c1-7-13-19-25-43(69)55-49-59-50(56-44(70)26-20-14-8-2)62-53(61-49)67(47(73)29-23-17-11-5)41-35-31-39(32-36-41)65-66-40-33-37-42(38-34-40)68(48(74)30-24-18-12-6)54-63-51(57-45(71)27-21-15-9-3)60-52(64-54)58-46(72)28-22-16-10-4/h31-38H,7-30H2,1-6H3,(H2,55,56,59,61,62,69,70)(H2,57,58,60,63,64,71,72)/b66-65+
InChIKeyPYCROBOAHOPGFK-AZGLQUJLSA-N
XLogP13.04
TPSA259.08 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds34
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001019.31
LogP ≤ 513.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[4-[4-[[4-[[4,6-bis(hexanoylamino)-1,3,5-triazin-2-yl]-hexanoylamino]phenyl]diazenyl]-N-hexanoylanilino]-6-(hexanoylamino)-1,3,5-triazin-2-yl]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[4-[[4,6-bis(hexanoylamino)-1,3,5-triazin-2-yl]-hexanoylamino]phenyl]diazenyl]-N-hexanoylanilino]-6-(hexanoylamino)-1,3,5-triazin-2-yl]hexanamide?
The IUPAC name of N-[4-[4-[[4-[[4,6-bis(hexanoylamino)-1,3,5-triazin-2-yl]-hexanoylamino]phenyl]diazenyl]-N-hexanoylanilino]-6-(hexanoylamino)-1,3,5-triazin-2-yl]hexanamide (CID 165365346) is N-[4-[4-[[4-[[4,6-bis(hexanoylamino)-1,3,5-triazin-2-yl]-hexanoylamino]phenyl]diazenyl]-N-hexanoylanilino]-6-(hexanoylamino)-1,3,5-triazin-2-yl]hexanamide.
What is the SMILES notation for N-[4-[4-[[4-[[4,6-bis(hexanoylamino)-1,3,5-triazin-2-yl]-hexanoylamino]phenyl]diazenyl]-N-hexanoylanilino]-6-(hexanoylamino)-1,3,5-triazin-2-yl]hexanamide?
The canonical SMILES for N-[4-[4-[[4-[[4,6-bis(hexanoylamino)-1,3,5-triazin-2-yl]-hexanoylamino]phenyl]diazenyl]-N-hexanoylanilino]-6-(hexanoylamino)-1,3,5-triazin-2-yl]hexanamide is CCCCCC(=O)Nc1nc(NC(=O)CCCCC)nc(N(C(=O)CCCCC)c2ccc(/N=N/c3ccc(N(C(=O)CCCCC)c4nc(NC(=O)CCCCC)nc(NC(=O)CCCCC)n4)cc3)cc2)n1.
What is the InChIKey of N-[4-[4-[[4-[[4,6-bis(hexanoylamino)-1,3,5-triazin-2-yl]-hexanoylamino]phenyl]diazenyl]-N-hexanoylanilino]-6-(hexanoylamino)-1,3,5-triazin-2-yl]hexanamide?
The InChIKey is PYCROBOAHOPGFK-AZGLQUJLSA-N. The full InChI is InChI=1S/C54H78N14O6/c1-7-13-19-25-43(69)55-49-59-50(56-44(70)26-20-14-8-2)62-53(61-49)67(47(73)29-23-17-11-5)41-35-31-39(32-36-41)65-66-40-33-37-42(38-34-40)68(48(74)30-24-18-12-6)54-63-51(57-45(71)27-21-15-9-3)60-52(64-54)58-46(72)28-22-16-10-4/h31-38H,7-30H2,1-6H3,(H2,55,56,59,61,62,69,70)(H2,57,58,60,63,64,71,72)/b66-65+.
What are the key properties of N-[4-[4-[[4-[[4,6-bis(hexanoylamino)-1,3,5-triazin-2-yl]-hexanoylamino]phenyl]diazenyl]-N-hexanoylanilino]-6-(hexanoylamino)-1,3,5-triazin-2-yl]hexanamide?
N-[4-[4-[[4-[[4,6-bis(hexanoylamino)-1,3,5-triazin-2-yl]-hexanoylamino]phenyl]diazenyl]-N-hexanoylanilino]-6-(hexanoylamino)-1,3,5-triazin-2-yl]hexanamide has a molecular weight of 1019.31 g/mol, XLogP of 13.04, 34 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[4-[[4,6-bis(hexanoylamino)-1,3,5-triazin-2-yl]-hexanoylamino]phenyl]diazenyl]-N-hexanoylanilino]-6-(hexanoylamino)-1,3,5-triazin-2-yl]hexanamide is sourced from PubChem (CID 165365346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).