4-N,5-N,10-N,11-N,16-N,17-N-hexahexyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene-4,5,10,11,16,17-hexacarboxamide

C54H84N12O6 — CID 14294049

IUPAC4-N,5-N,10-N,11-N,16-N,17-N-hexahexyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene-4,5,10,11,16,17-hexacarboxamide
SMILESCCCCCCNC(=O)c1nc2c3nc(C(=O)NCCCCCC)c(C(=O)NCCCCCC)nc3c3nc(C(=O)NCCCCCC)c(C(=O)NCCCCCC)nc3c2nc1C(=O)NCCCCCC
InChIInChI=1S/C54H84N12O6/c1-7-13-19-25-31-55-49(67)43-44(50(68)56-32-26-20-14-8-2)62-38-37(61-43)39-41(65-46(52(70)58-34-28-22-16-10-4)45(63-39)51(69)57-33-27-21-15-9-3)42-40(38)64-47(53(71)59-35-29-23-17-11-5)48(66-42)54(72)60-36-30-24-18-12-6/h7-36H2,1-6H3,(H,55,67)(H,56,68)(H,57,69)(H,58,70)(H,59,71)(H,60,72)
InChIKeyYPCFQFWFTUICAU-UHFFFAOYSA-N
MW997.34 g/mol
LogP9.38
Rot. Bonds36

About 4-N,5-N,10-N,11-N,16-N,17-N-hexahexyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene-4,5,10,11,16,17-hexacarboxamide

4-N,5-N,10-N,11-N,16-N,17-N-hexahexyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene-4,5,10,11,16,17-hexacarboxamide (PubChem CID 14294049) has the molecular formula C54H84N12O6 and a molecular weight of 997.34 g/mol. Its IUPAC name is 4-N,5-N,10-N,11-N,16-N,17-N-hexahexyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene-4,5,10,11,16,17-hexacarboxamide.

Molecular Properties

Compound Name4-N,5-N,10-N,11-N,16-N,17-N-hexahexyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene-4,5,10,11,16,17-hexacarboxamide
PubChem CID14294049
Molecular FormulaC54H84N12O6
Molecular Weight997.34 g/mol
Exact Mass996.66
IUPAC Name4-N,5-N,10-N,11-N,16-N,17-N-hexahexyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene-4,5,10,11,16,17-hexacarboxamide
SMILESCCCCCCNC(=O)c1nc2c3nc(C(=O)NCCCCCC)c(C(=O)NCCCCCC)nc3c3nc(C(=O)NCCCCCC)c(C(=O)NCCCCCC)nc3c2nc1C(=O)NCCCCCC
InChIInChI=1S/C54H84N12O6/c1-7-13-19-25-31-55-49(67)43-44(50(68)56-32-26-20-14-8-2)62-38-37(61-43)39-41(65-46(52(70)58-34-28-22-16-10-4)45(63-39)51(69)57-33-27-21-15-9-3)42-40(38)64-47(53(71)59-35-29-23-17-11-5)48(66-42)54(72)60-36-30-24-18-12-6/h7-36H2,1-6H3,(H,55,67)(H,56,68)(H,57,69)(H,58,70)(H,59,71)(H,60,72)
InChIKeyYPCFQFWFTUICAU-UHFFFAOYSA-N
XLogP9.38
TPSA251.94 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds36
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500997.34
LogP ≤ 59.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-N,5-N,10-N,11-N,16-N,17-N-hexahexyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene-4,5,10,11,16,17-hexacarboxamide with MolForge

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Related Compounds

2-N,6-N-didecylpyridine-2,6-dicarboxamide
CID 4564479
8-hydroxy-N-octadecylquinoline-2-carboxamide
CID 101042875
3-amino-N-hexylpyrazine-2-carboxamide
CID 32647019
3-N-dodecylpyrazine-2,3-dicarboxamide
CID 66771838
8-fluoro-N-hexylquinoline-2-carboxamide
CID 110485324
N,N'-diheptyloxamide
CID 3417538
4,5-dibromo-N-hexyl-1H-pyrazole-3-carboxamide
CID 19508407
N-dodecylnaphthalene-1-carboxamide
CID 4278758
N-hexylpyridine-4-carboxamide
CID 3423732
2-(pentylcarbamoyl)pyridine-3-carboxylic acid
CID 63614748
1-methyl-3-(octadecylcarbamoyl)pyrazole-4-carboxylic acid
CID 19496514
6-fluoro-N-pentylpyridine-2-carboxamide
CID 115496637

Frequently Asked Questions

What is the IUPAC name of 4-N,5-N,10-N,11-N,16-N,17-N-hexahexyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene-4,5,10,11,16,17-hexacarboxamide?
The IUPAC name of 4-N,5-N,10-N,11-N,16-N,17-N-hexahexyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene-4,5,10,11,16,17-hexacarboxamide (CID 14294049) is 4-N,5-N,10-N,11-N,16-N,17-N-hexahexyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene-4,5,10,11,16,17-hexacarboxamide.
What is the SMILES notation for 4-N,5-N,10-N,11-N,16-N,17-N-hexahexyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene-4,5,10,11,16,17-hexacarboxamide?
The canonical SMILES for 4-N,5-N,10-N,11-N,16-N,17-N-hexahexyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene-4,5,10,11,16,17-hexacarboxamide is CCCCCCNC(=O)c1nc2c3nc(C(=O)NCCCCCC)c(C(=O)NCCCCCC)nc3c3nc(C(=O)NCCCCCC)c(C(=O)NCCCCCC)nc3c2nc1C(=O)NCCCCCC.
What is the InChIKey of 4-N,5-N,10-N,11-N,16-N,17-N-hexahexyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene-4,5,10,11,16,17-hexacarboxamide?
The InChIKey is YPCFQFWFTUICAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H84N12O6/c1-7-13-19-25-31-55-49(67)43-44(50(68)56-32-26-20-14-8-2)62-38-37(61-43)39-41(65-46(52(70)58-34-28-22-16-10-4)45(63-39)51(69)57-33-27-21-15-9-3)42-40(38)64-47(53(71)59-35-29-23-17-11-5)48(66-42)54(72)60-36-30-24-18-12-6/h7-36H2,1-6H3,(H,55,67)(H,56,68)(H,57,69)(H,58,70)(H,59,71)(H,60,72).
What are the key properties of 4-N,5-N,10-N,11-N,16-N,17-N-hexahexyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene-4,5,10,11,16,17-hexacarboxamide?
4-N,5-N,10-N,11-N,16-N,17-N-hexahexyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene-4,5,10,11,16,17-hexacarboxamide has a molecular weight of 997.34 g/mol, XLogP of 9.38, 36 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,5-N,10-N,11-N,16-N,17-N-hexahexyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene-4,5,10,11,16,17-hexacarboxamide is sourced from PubChem (CID 14294049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).