4-aminobenzenesulfonic acid;3-[(4-aminophenyl)diazenyl]-7-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]-4-hydroxynaphthalene-2-sulfonic acid

C29H27N5O8S2 — CID 144549463

IUPAC4-aminobenzenesulfonic acid;3-[(4-aminophenyl)diazenyl]-7-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]-4-hydroxynaphthalene-2-sulfonic acid
SMILESC=C/C=C(\C=C)C(=O)Nc1ccc2c(O)c(/N=N/c3ccc(N)cc3)c(S(=O)(=O)O)cc2c1.Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C23H20N4O5S.C6H7NO3S/c1-3-5-14(4-2)23(29)25-18-10-11-19-15(12-18)13-20(33(30,31)32)21(22(19)28)27-26-17-8-6-16(24)7-9-17;7-5-1-3-6(4-2-5)11(8,9)10/h3-13,28H,1-2,24H2,(H,25,29)(H,30,31,32);1-4H,7H2,(H,8,9,10)/b14-5+,27-26+;
InChIKeyQVWOGZMNZHUKLS-QPURMKRJSA-N
MW637.70 g/mol
LogP5.54
Rot. Bonds8

About 4-aminobenzenesulfonic acid;3-[(4-aminophenyl)diazenyl]-7-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]-4-hydroxynaphthalene-2-sulfonic acid

4-aminobenzenesulfonic acid;3-[(4-aminophenyl)diazenyl]-7-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]-4-hydroxynaphthalene-2-sulfonic acid (PubChem CID 144549463) has the molecular formula C29H27N5O8S2 and a molecular weight of 637.70 g/mol. Its IUPAC name is 4-aminobenzenesulfonic acid;3-[(4-aminophenyl)diazenyl]-7-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]-4-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name4-aminobenzenesulfonic acid;3-[(4-aminophenyl)diazenyl]-7-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]-4-hydroxynaphthalene-2-sulfonic acid
PubChem CID144549463
Molecular FormulaC29H27N5O8S2
Molecular Weight637.70 g/mol
Exact Mass637.13
IUPAC Name4-aminobenzenesulfonic acid;3-[(4-aminophenyl)diazenyl]-7-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]-4-hydroxynaphthalene-2-sulfonic acid
SMILESC=C/C=C(\C=C)C(=O)Nc1ccc2c(O)c(/N=N/c3ccc(N)cc3)c(S(=O)(=O)O)cc2c1.Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C23H20N4O5S.C6H7NO3S/c1-3-5-14(4-2)23(29)25-18-10-11-19-15(12-18)13-20(33(30,31)32)21(22(19)28)27-26-17-8-6-16(24)7-9-17;7-5-1-3-6(4-2-5)11(8,9)10/h3-13,28H,1-2,24H2,(H,25,29)(H,30,31,32);1-4H,7H2,(H,8,9,10)/b14-5+,27-26+;
InChIKeyQVWOGZMNZHUKLS-QPURMKRJSA-N
XLogP5.54
TPSA234.83 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500637.70
LogP ≤ 55.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

7-acetamido-3-[(4-ethenylsulfonylphenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136785035
CID 137180855
CID 137180855
7-[(4-aminobenzoyl)amino]-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 143799559
sodium 7-[[4-[[4-[(4-aminobenzoyl)amino]benzoyl]amino]-2-methylphenyl]diazenyl]-4-hydroxy-3-[(6-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid
CID 135422260
CID 170843193
CID 170843193
3-[[2,5-dimethyl-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid
CID 136917498
7-amino-3-[[4-[4-[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136700319
3-[[2,5-dimethyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-7-formamido-4-hydroxynaphthalene-2-sulfonic acid
CID 136603061
7-benzamido-4-hydroxy-3-[[2-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136775141
3-[(5-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 135966889
3-[(4-amino-2,5-dimethylphenyl)diazenyl]-7-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 145189884
5-[[4-[4-[(6-acetamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxy-3-methylbenzoic acid
CID 165363030

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzenesulfonic acid;3-[(4-aminophenyl)diazenyl]-7-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]-4-hydroxynaphthalene-2-sulfonic acid?
The IUPAC name of 4-aminobenzenesulfonic acid;3-[(4-aminophenyl)diazenyl]-7-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]-4-hydroxynaphthalene-2-sulfonic acid (CID 144549463) is 4-aminobenzenesulfonic acid;3-[(4-aminophenyl)diazenyl]-7-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]-4-hydroxynaphthalene-2-sulfonic acid.
What is the SMILES notation for 4-aminobenzenesulfonic acid;3-[(4-aminophenyl)diazenyl]-7-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]-4-hydroxynaphthalene-2-sulfonic acid?
The canonical SMILES for 4-aminobenzenesulfonic acid;3-[(4-aminophenyl)diazenyl]-7-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]-4-hydroxynaphthalene-2-sulfonic acid is C=C/C=C(\C=C)C(=O)Nc1ccc2c(O)c(/N=N/c3ccc(N)cc3)c(S(=O)(=O)O)cc2c1.Nc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-aminobenzenesulfonic acid;3-[(4-aminophenyl)diazenyl]-7-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]-4-hydroxynaphthalene-2-sulfonic acid?
The InChIKey is QVWOGZMNZHUKLS-QPURMKRJSA-N. The full InChI is InChI=1S/C23H20N4O5S.C6H7NO3S/c1-3-5-14(4-2)23(29)25-18-10-11-19-15(12-18)13-20(33(30,31)32)21(22(19)28)27-26-17-8-6-16(24)7-9-17;7-5-1-3-6(4-2-5)11(8,9)10/h3-13,28H,1-2,24H2,(H,25,29)(H,30,31,32);1-4H,7H2,(H,8,9,10)/b14-5+,27-26+;.
What are the key properties of 4-aminobenzenesulfonic acid;3-[(4-aminophenyl)diazenyl]-7-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]-4-hydroxynaphthalene-2-sulfonic acid?
4-aminobenzenesulfonic acid;3-[(4-aminophenyl)diazenyl]-7-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]-4-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 637.70 g/mol, XLogP of 5.54, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzenesulfonic acid;3-[(4-aminophenyl)diazenyl]-7-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]-4-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 144549463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).