2-N,6-N-bis[[3-(dodecylcarbamoyl)-5-(pyren-1-ylmethylcarbamoyl)phenyl]methyl]pyridine-2,6-dicarboxamide

C83H91N7O6 — CID 102039040

IUPAC2-N,6-N-bis[[3-(dodecylcarbamoyl)-5-(pyren-1-ylmethylcarbamoyl)phenyl]methyl]pyridine-2,6-dicarboxamide
SMILESCCCCCCCCCCCCNC(=O)c1cc(CNC(=O)c2cccc(C(=O)NCc3cc(C(=O)NCCCCCCCCCCCC)cc(C(=O)NCc4ccc5ccc6cccc7ccc4c5c67)c3)n2)cc(C(=O)NCc2ccc3ccc4cccc5ccc2c3c45)c1
InChIInChI=1S/C83H91N7O6/c1-3-5-7-9-11-13-15-17-19-21-44-84-78(91)66-46-56(48-68(50-66)80(93)88-54-64-38-36-62-34-32-58-26-23-28-60-40-42-70(64)76(62)74(58)60)52-86-82(95)72-30-25-31-73(90-72)83(96)87-53-57-47-67(79(92)85-45-22-20-18-16-14-12-10-8-6-4-2)51-69(49-57)81(94)89-55-65-39-37-63-35-33-59-27-24-29-61-41-43-71(65)77(63)75(59)61/h23-43,46-51H,3-22,44-45,52-55H2,1-2H3,(H,84,91)(H,85,92)(H,86,95)(H,87,96)(H,88,93)(H,89,94)
InChIKeyVYJJXUHYGYAJMZ-UHFFFAOYSA-N
MW1282.68 g/mol
LogP17.90
Rot. Bonds36

About 2-N,6-N-bis[[3-(dodecylcarbamoyl)-5-(pyren-1-ylmethylcarbamoyl)phenyl]methyl]pyridine-2,6-dicarboxamide

2-N,6-N-bis[[3-(dodecylcarbamoyl)-5-(pyren-1-ylmethylcarbamoyl)phenyl]methyl]pyridine-2,6-dicarboxamide (PubChem CID 102039040) has the molecular formula C83H91N7O6 and a molecular weight of 1282.68 g/mol. Its IUPAC name is 2-N,6-N-bis[[3-(dodecylcarbamoyl)-5-(pyren-1-ylmethylcarbamoyl)phenyl]methyl]pyridine-2,6-dicarboxamide.

Molecular Properties

Compound Name2-N,6-N-bis[[3-(dodecylcarbamoyl)-5-(pyren-1-ylmethylcarbamoyl)phenyl]methyl]pyridine-2,6-dicarboxamide
PubChem CID102039040
Molecular FormulaC83H91N7O6
Molecular Weight1282.68 g/mol
Exact Mass1281.70
IUPAC Name2-N,6-N-bis[[3-(dodecylcarbamoyl)-5-(pyren-1-ylmethylcarbamoyl)phenyl]methyl]pyridine-2,6-dicarboxamide
SMILESCCCCCCCCCCCCNC(=O)c1cc(CNC(=O)c2cccc(C(=O)NCc3cc(C(=O)NCCCCCCCCCCCC)cc(C(=O)NCc4ccc5ccc6cccc7ccc4c5c67)c3)n2)cc(C(=O)NCc2ccc3ccc4cccc5ccc2c3c45)c1
InChIInChI=1S/C83H91N7O6/c1-3-5-7-9-11-13-15-17-19-21-44-84-78(91)66-46-56(48-68(50-66)80(93)88-54-64-38-36-62-34-32-58-26-23-28-60-40-42-70(64)76(62)74(58)60)52-86-82(95)72-30-25-31-73(90-72)83(96)87-53-57-47-67(79(92)85-45-22-20-18-16-14-12-10-8-6-4-2)51-69(49-57)81(94)89-55-65-39-37-63-35-33-59-27-24-29-61-41-43-71(65)77(63)75(59)61/h23-43,46-51H,3-22,44-45,52-55H2,1-2H3,(H,84,91)(H,85,92)(H,86,95)(H,87,96)(H,88,93)(H,89,94)
InChIKeyVYJJXUHYGYAJMZ-UHFFFAOYSA-N
XLogP17.90
TPSA187.49 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds36
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001282.68
LogP ≤ 517.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-N,6-N-didecylpyridine-2,6-dicarboxamide
CID 4564479
N-(pyren-1-ylmethyl)hexanamide
CID 146294504
N-hexylpyrene-1-carboxamide
CID 15111775
4-pyren-1-yl-N-tetradecylbutanamide
CID 100986528
N-propyl-2-pyren-1-ylacetamide
CID 139212800
N-(4-pyren-1-ylbutyl)hexanamide
CID 173264566
8-hydroxy-N-octadecylquinoline-2-carboxamide
CID 101042875
1-N,3-N-bis[4-amino-1,4-dioxo-1-(pyren-1-ylmethylamino)butan-2-yl]-5-hexoxybenzene-1,3-dicarboxamide
CID 132507544
2-N-pentyl-6-N,6-N-dipropylpyridine-2,6-dicarboxamide
CID 109099433
8-fluoro-N-hexylquinoline-2-carboxamide
CID 110485324
1-octadecyl-3-pyren-1-ylurea
CID 23346897
6-[(2-pyren-1-ylacetyl)amino]hexanoic acid
CID 102366960

Frequently Asked Questions

What is the IUPAC name of 2-N,6-N-bis[[3-(dodecylcarbamoyl)-5-(pyren-1-ylmethylcarbamoyl)phenyl]methyl]pyridine-2,6-dicarboxamide?
The IUPAC name of 2-N,6-N-bis[[3-(dodecylcarbamoyl)-5-(pyren-1-ylmethylcarbamoyl)phenyl]methyl]pyridine-2,6-dicarboxamide (CID 102039040) is 2-N,6-N-bis[[3-(dodecylcarbamoyl)-5-(pyren-1-ylmethylcarbamoyl)phenyl]methyl]pyridine-2,6-dicarboxamide.
What is the SMILES notation for 2-N,6-N-bis[[3-(dodecylcarbamoyl)-5-(pyren-1-ylmethylcarbamoyl)phenyl]methyl]pyridine-2,6-dicarboxamide?
The canonical SMILES for 2-N,6-N-bis[[3-(dodecylcarbamoyl)-5-(pyren-1-ylmethylcarbamoyl)phenyl]methyl]pyridine-2,6-dicarboxamide is CCCCCCCCCCCCNC(=O)c1cc(CNC(=O)c2cccc(C(=O)NCc3cc(C(=O)NCCCCCCCCCCCC)cc(C(=O)NCc4ccc5ccc6cccc7ccc4c5c67)c3)n2)cc(C(=O)NCc2ccc3ccc4cccc5ccc2c3c45)c1.
What is the InChIKey of 2-N,6-N-bis[[3-(dodecylcarbamoyl)-5-(pyren-1-ylmethylcarbamoyl)phenyl]methyl]pyridine-2,6-dicarboxamide?
The InChIKey is VYJJXUHYGYAJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H91N7O6/c1-3-5-7-9-11-13-15-17-19-21-44-84-78(91)66-46-56(48-68(50-66)80(93)88-54-64-38-36-62-34-32-58-26-23-28-60-40-42-70(64)76(62)74(58)60)52-86-82(95)72-30-25-31-73(90-72)83(96)87-53-57-47-67(79(92)85-45-22-20-18-16-14-12-10-8-6-4-2)51-69(49-57)81(94)89-55-65-39-37-63-35-33-59-27-24-29-61-41-43-71(65)77(63)75(59)61/h23-43,46-51H,3-22,44-45,52-55H2,1-2H3,(H,84,91)(H,85,92)(H,86,95)(H,87,96)(H,88,93)(H,89,94).
What are the key properties of 2-N,6-N-bis[[3-(dodecylcarbamoyl)-5-(pyren-1-ylmethylcarbamoyl)phenyl]methyl]pyridine-2,6-dicarboxamide?
2-N,6-N-bis[[3-(dodecylcarbamoyl)-5-(pyren-1-ylmethylcarbamoyl)phenyl]methyl]pyridine-2,6-dicarboxamide has a molecular weight of 1282.68 g/mol, XLogP of 17.90, 36 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,6-N-bis[[3-(dodecylcarbamoyl)-5-(pyren-1-ylmethylcarbamoyl)phenyl]methyl]pyridine-2,6-dicarboxamide is sourced from PubChem (CID 102039040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).