2-[[4-[[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]carbamoyl]benzoyl]amino]-5-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]benzoic acid

C42H28N6O24S6 — CID 59547412

IUPAC2-[[4-[[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]carbamoyl]benzoyl]amino]-5-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]benzoic acid
SMILESO=C(Nc1ccc(/N=N/c2cc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)cc1C(=O)O)c1ccc(C(=O)Nc2ccc(/N=N/c3cc(S(=O)(=O)O)c4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c4c3)cc2C(=O)O)cc1
InChIInChI=1S/C42H28N6O24S6/c49-39(43-33-7-5-21(9-31(33)41(51)52)45-47-23-11-27-29(35(13-23)75(61,62)63)15-25(73(55,56)57)17-37(27)77(67,68)69)19-1-2-20(4-3-19)40(50)44-34-8-6-22(10-32(34)42(53)54)46-48-24-12-28-30(36(14-24)76(64,65)66)16-26(74(58,59)60)18-38(28)78(70,71)72/h1-18H,(H,43,49)(H,44,50)(H,51,52)(H,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)/b47-45+,48-46+
InChIKeyKFXKWWIPQAFNRB-MLGMXDONSA-N
MW1193.11 g/mol
LogP6.20
Rot. Bonds16

About 2-[[4-[[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]carbamoyl]benzoyl]amino]-5-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]benzoic acid

2-[[4-[[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]carbamoyl]benzoyl]amino]-5-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]benzoic acid (PubChem CID 59547412) has the molecular formula C42H28N6O24S6 and a molecular weight of 1193.11 g/mol. Its IUPAC name is 2-[[4-[[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]carbamoyl]benzoyl]amino]-5-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]carbamoyl]benzoyl]amino]-5-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]benzoic acid
PubChem CID59547412
Molecular FormulaC42H28N6O24S6
Molecular Weight1193.11 g/mol
Exact Mass1191.95
IUPAC Name2-[[4-[[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]carbamoyl]benzoyl]amino]-5-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]benzoic acid
SMILESO=C(Nc1ccc(/N=N/c2cc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)cc1C(=O)O)c1ccc(C(=O)Nc2ccc(/N=N/c3cc(S(=O)(=O)O)c4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c4c3)cc2C(=O)O)cc1
InChIInChI=1S/C42H28N6O24S6/c49-39(43-33-7-5-21(9-31(33)41(51)52)45-47-23-11-27-29(35(13-23)75(61,62)63)15-25(73(55,56)57)17-37(27)77(67,68)69)19-1-2-20(4-3-19)40(50)44-34-8-6-22(10-32(34)42(53)54)46-48-24-12-28-30(36(14-24)76(64,65)66)16-26(74(58,59)60)18-38(28)78(70,71)72/h1-18H,(H,43,49)(H,44,50)(H,51,52)(H,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)/b47-45+,48-46+
InChIKeyKFXKWWIPQAFNRB-MLGMXDONSA-N
XLogP6.20
TPSA508.46 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001193.11
LogP ≤ 56.20
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[4-[[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]carbamoyl]benzoyl]amino]-5-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]benzoic acid with MolForge

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Related Compounds

2-[[4-[[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]carbamoyl]benzoyl]amino]-5-[(6-methylsulfonyl-4,8-disulfonaphthalen-2-yl)diazenyl]benzoic acid
CID 59547409
6-[[3-carboxy-4-[[4-(phenylcarbamoyl)benzoyl]amino]phenyl]diazenyl]-4,8-disulfonaphthalene-2-sulfinate
CID 89289285
2-[[4-[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-5-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]benzoic acid
CID 136652651
7-[[4-[[5-[(4-benzamidobenzoyl)amino]-2-methylphenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 71440542
CID 170845603
CID 170845603
4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid
CID 136855518
7-[[4-[(4-aminobenzoyl)amino]-5-[2-[2-[2-[2-[(4-aminobenzoyl)amino]-5-[(6,8-disulfonaphthalen-2-yl)diazenyl]-4-methylphenoxy]ethoxy]ethoxy]ethoxy]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 89274719
8-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-5-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 143586591
tetrasodium bis(2-carboxy-4-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]phenolate)
CID 157284696
7-[[4-[[N-[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-2-methoxyphenyl]-C-hydroxycarbonimidoyl]amino]-3-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 136784926
CID 170840867
CID 170840867
4-[[4-[C-hydroxy-N-[4-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbonimidoyl]phenyl]carbamoylamino]-N-[4-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]benzenecarboximidic acid
CID 136775318

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]carbamoyl]benzoyl]amino]-5-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]benzoic acid?
The IUPAC name of 2-[[4-[[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]carbamoyl]benzoyl]amino]-5-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]benzoic acid (CID 59547412) is 2-[[4-[[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]carbamoyl]benzoyl]amino]-5-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]benzoic acid.
What is the SMILES notation for 2-[[4-[[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]carbamoyl]benzoyl]amino]-5-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]benzoic acid?
The canonical SMILES for 2-[[4-[[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]carbamoyl]benzoyl]amino]-5-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]benzoic acid is O=C(Nc1ccc(/N=N/c2cc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)cc1C(=O)O)c1ccc(C(=O)Nc2ccc(/N=N/c3cc(S(=O)(=O)O)c4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c4c3)cc2C(=O)O)cc1.
What is the InChIKey of 2-[[4-[[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]carbamoyl]benzoyl]amino]-5-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]benzoic acid?
The InChIKey is KFXKWWIPQAFNRB-MLGMXDONSA-N. The full InChI is InChI=1S/C42H28N6O24S6/c49-39(43-33-7-5-21(9-31(33)41(51)52)45-47-23-11-27-29(35(13-23)75(61,62)63)15-25(73(55,56)57)17-37(27)77(67,68)69)19-1-2-20(4-3-19)40(50)44-34-8-6-22(10-32(34)42(53)54)46-48-24-12-28-30(36(14-24)76(64,65)66)16-26(74(58,59)60)18-38(28)78(70,71)72/h1-18H,(H,43,49)(H,44,50)(H,51,52)(H,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)/b47-45+,48-46+.
What are the key properties of 2-[[4-[[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]carbamoyl]benzoyl]amino]-5-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]benzoic acid?
2-[[4-[[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]carbamoyl]benzoyl]amino]-5-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]benzoic acid has a molecular weight of 1193.11 g/mol, XLogP of 6.20, 16 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]carbamoyl]benzoyl]amino]-5-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]benzoic acid is sourced from PubChem (CID 59547412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).