1-[(3,5-dicarboxyphenyl)diazenyl]-3-(phenylcarbamoyl)naphthalen-2-olate;didecyl(dimethyl)azanium

C47H64N4O6 — CID 161449264

IUPAC1-[(3,5-dicarboxyphenyl)diazenyl]-3-(phenylcarbamoyl)naphthalen-2-olate;didecyl(dimethyl)azanium
SMILESCCCCCCCCCC[N+](C)(C)CCCCCCCCCC.O=C(O)c1cc(/N=N/c2c([O-])c(C(=O)Nc3ccccc3)cc3ccccc23)cc(C(=O)O)c1
InChIInChI=1S/C25H17N3O6.C22H48N/c29-22-20(23(30)26-17-7-2-1-3-8-17)13-14-6-4-5-9-19(14)21(22)28-27-18-11-15(24(31)32)10-16(12-18)25(33)34;1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2/h1-13,29H,(H,26,30)(H,31,32)(H,33,34);5-22H2,1-4H3/q;+1/p-1/b28-27+;
InChIKeyWAHQIXQZWUEGJT-RXQWRGDBSA-M
MW781.05 g/mol
LogP12.32
Rot. Bonds24

About 1-[(3,5-dicarboxyphenyl)diazenyl]-3-(phenylcarbamoyl)naphthalen-2-olate;didecyl(dimethyl)azanium

1-[(3,5-dicarboxyphenyl)diazenyl]-3-(phenylcarbamoyl)naphthalen-2-olate;didecyl(dimethyl)azanium (PubChem CID 161449264) has the molecular formula C47H64N4O6 and a molecular weight of 781.05 g/mol. Its IUPAC name is 1-[(3,5-dicarboxyphenyl)diazenyl]-3-(phenylcarbamoyl)naphthalen-2-olate;didecyl(dimethyl)azanium.

Molecular Properties

Compound Name1-[(3,5-dicarboxyphenyl)diazenyl]-3-(phenylcarbamoyl)naphthalen-2-olate;didecyl(dimethyl)azanium
PubChem CID161449264
Molecular FormulaC47H64N4O6
Molecular Weight781.05 g/mol
Exact Mass780.48
IUPAC Name1-[(3,5-dicarboxyphenyl)diazenyl]-3-(phenylcarbamoyl)naphthalen-2-olate;didecyl(dimethyl)azanium
SMILESCCCCCCCCCC[N+](C)(C)CCCCCCCCCC.O=C(O)c1cc(/N=N/c2c([O-])c(C(=O)Nc3ccccc3)cc3ccccc23)cc(C(=O)O)c1
InChIInChI=1S/C25H17N3O6.C22H48N/c29-22-20(23(30)26-17-7-2-1-3-8-17)13-14-6-4-5-9-19(14)21(22)28-27-18-11-15(24(31)32)10-16(12-18)25(33)34;1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2/h1-13,29H,(H,26,30)(H,31,32)(H,33,34);5-22H2,1-4H3/q;+1/p-1/b28-27+;
InChIKeyWAHQIXQZWUEGJT-RXQWRGDBSA-M
XLogP12.32
TPSA151.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.05
LogP ≤ 512.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

bis(1-[(5-tert-butyl-2-oxidophenyl)diazenyl]-3-(phenylcarbamoyl)naphthalen-2-olate);hydron;iron(3+)
CID 138394542
1-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-(phenylcarbamoyl)naphthalen-2-olate
CID 136688245
copper 3-carboxy-1-[[2-oxido-5-(phenylcarbamoyl)phenyl]diazenyl]naphthalen-2-olate
CID 170853804
3-methoxy-N-phenyl-4-phenyldiazenylnaphthalene-2-carboxamide
CID 137389574
copper bis(3-carboxy-1-phenyldiazenylnaphthalen-2-olate)
CID 175731451
4-[(4-benzamido-3,5-dimethoxyphenyl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide
CID 177440661
3-carboxy-5-[(2-oxidonaphthalen-1-yl)diazenyl]benzoate
CID 135577537
4-[(4-butyl-2-hydroxyphenyl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide
CID 135991568
3-carboxynaphthalen-1-olate;tetrabutylazanium
CID 139892829
N-(4-ethoxyphenyl)-3-hydroxy-4-phenyldiazenylnaphthalene-2-carboxamide
CID 155007361
calcium;2-chloro-6-ethyl-4-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;2-chloro-6-ethyl-4-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]benzenesulfonate
CID 136708684
6-(pentylcarbamoyl)-3-(phenylcarbamoyl)naphthalen-2-olate
CID 22081940

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dicarboxyphenyl)diazenyl]-3-(phenylcarbamoyl)naphthalen-2-olate;didecyl(dimethyl)azanium?
The IUPAC name of 1-[(3,5-dicarboxyphenyl)diazenyl]-3-(phenylcarbamoyl)naphthalen-2-olate;didecyl(dimethyl)azanium (CID 161449264) is 1-[(3,5-dicarboxyphenyl)diazenyl]-3-(phenylcarbamoyl)naphthalen-2-olate;didecyl(dimethyl)azanium.
What is the SMILES notation for 1-[(3,5-dicarboxyphenyl)diazenyl]-3-(phenylcarbamoyl)naphthalen-2-olate;didecyl(dimethyl)azanium?
The canonical SMILES for 1-[(3,5-dicarboxyphenyl)diazenyl]-3-(phenylcarbamoyl)naphthalen-2-olate;didecyl(dimethyl)azanium is CCCCCCCCCC[N+](C)(C)CCCCCCCCCC.O=C(O)c1cc(/N=N/c2c([O-])c(C(=O)Nc3ccccc3)cc3ccccc23)cc(C(=O)O)c1.
What is the InChIKey of 1-[(3,5-dicarboxyphenyl)diazenyl]-3-(phenylcarbamoyl)naphthalen-2-olate;didecyl(dimethyl)azanium?
The InChIKey is WAHQIXQZWUEGJT-RXQWRGDBSA-M. The full InChI is InChI=1S/C25H17N3O6.C22H48N/c29-22-20(23(30)26-17-7-2-1-3-8-17)13-14-6-4-5-9-19(14)21(22)28-27-18-11-15(24(31)32)10-16(12-18)25(33)34;1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2/h1-13,29H,(H,26,30)(H,31,32)(H,33,34);5-22H2,1-4H3/q;+1/p-1/b28-27+;.
What are the key properties of 1-[(3,5-dicarboxyphenyl)diazenyl]-3-(phenylcarbamoyl)naphthalen-2-olate;didecyl(dimethyl)azanium?
1-[(3,5-dicarboxyphenyl)diazenyl]-3-(phenylcarbamoyl)naphthalen-2-olate;didecyl(dimethyl)azanium has a molecular weight of 781.05 g/mol, XLogP of 12.32, 24 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dicarboxyphenyl)diazenyl]-3-(phenylcarbamoyl)naphthalen-2-olate;didecyl(dimethyl)azanium is sourced from PubChem (CID 161449264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).