3-[[3-amino-5-(methylamino)-2-sulfophenyl]diazenyl]naphthalene-1,5-disulfonic acid;4-[(4-ethyl-2-methylphenyl)diazenyl]benzene-1,3-disulfonic acid

C32H32N6O15S5 — CID 91075654

IUPAC3-[[3-amino-5-(methylamino)-2-sulfophenyl]diazenyl]naphthalene-1,5-disulfonic acid;4-[(4-ethyl-2-methylphenyl)diazenyl]benzene-1,3-disulfonic acid
SMILESCCc1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c(C)c1.CNc1cc(N)c(S(=O)(=O)O)c(/N=N/c2cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c3c2)c1
InChIInChI=1S/C17H16N4O9S3.C15H16N2O6S2/c1-19-9-6-13(18)17(33(28,29)30)14(7-9)21-20-10-5-12-11(16(8-10)32(25,26)27)3-2-4-15(12)31(22,23)24;1-3-11-4-6-13(10(2)8-11)16-17-14-7-5-12(24(18,19)20)9-15(14)25(21,22)23/h2-8,19H,18H2,1H3,(H,22,23,24)(H,25,26,27)(H,28,29,30);4-9H,3H2,1-2H3,(H,18,19,20)(H,21,22,23)/b21-20+;17-16+
InChIKeyCBKOZAQJVSRNJI-QKVCXMNVSA-N
MW900.97 g/mol
LogP6.09
Rot. Bonds11

About 3-[[3-amino-5-(methylamino)-2-sulfophenyl]diazenyl]naphthalene-1,5-disulfonic acid;4-[(4-ethyl-2-methylphenyl)diazenyl]benzene-1,3-disulfonic acid

3-[[3-amino-5-(methylamino)-2-sulfophenyl]diazenyl]naphthalene-1,5-disulfonic acid;4-[(4-ethyl-2-methylphenyl)diazenyl]benzene-1,3-disulfonic acid (PubChem CID 91075654) has the molecular formula C32H32N6O15S5 and a molecular weight of 900.97 g/mol. Its IUPAC name is 3-[[3-amino-5-(methylamino)-2-sulfophenyl]diazenyl]naphthalene-1,5-disulfonic acid;4-[(4-ethyl-2-methylphenyl)diazenyl]benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name3-[[3-amino-5-(methylamino)-2-sulfophenyl]diazenyl]naphthalene-1,5-disulfonic acid;4-[(4-ethyl-2-methylphenyl)diazenyl]benzene-1,3-disulfonic acid
PubChem CID91075654
Molecular FormulaC32H32N6O15S5
Molecular Weight900.97 g/mol
Exact Mass900.05
IUPAC Name3-[[3-amino-5-(methylamino)-2-sulfophenyl]diazenyl]naphthalene-1,5-disulfonic acid;4-[(4-ethyl-2-methylphenyl)diazenyl]benzene-1,3-disulfonic acid
SMILESCCc1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c(C)c1.CNc1cc(N)c(S(=O)(=O)O)c(/N=N/c2cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c3c2)c1
InChIInChI=1S/C17H16N4O9S3.C15H16N2O6S2/c1-19-9-6-13(18)17(33(28,29)30)14(7-9)21-20-10-5-12-11(16(8-10)32(25,26)27)3-2-4-15(12)31(22,23)24;1-3-11-4-6-13(10(2)8-11)16-17-14-7-5-12(24(18,19)20)9-15(14)25(21,22)23/h2-8,19H,18H2,1H3,(H,22,23,24)(H,25,26,27)(H,28,29,30);4-9H,3H2,1-2H3,(H,18,19,20)(H,21,22,23)/b21-20+;17-16+
InChIKeyCBKOZAQJVSRNJI-QKVCXMNVSA-N
XLogP6.09
TPSA359.34 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500900.97
LogP ≤ 56.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-methyl-4-(methylamino)phenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 21351279
4-[(4-ethyl-2-methylphenyl)diazenyl]benzene-1,3-disulfonic acid
CID 20741785
3-[[4-[(4-amino-2-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide
CID 158495842
3-[[4-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 20677980
7-[(2,4-dimethylphenyl)diazenyl]-5-methylnaphthalene-1-sulfonic acid
CID 123706103
3-[[4-[chloro-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 89402252
3-[[4-[[4-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-methylanilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 136647650
CID 170840867
CID 170840867
3-[[4-[[N-carbamoyl-N'-[1-[3-(carbamoylamino)-4-[(4,8-disulfonaphthalen-2-yl)diazenyl]anilino]ethenyl]carbamimidoyl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 173470870
8-amino-5-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid;8-benzyl-5-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]naphthalene-1-sulfonic acid;(4-methylnaphthalen-1-yl)-(4-phenyldiazenylnaphthalen-1-yl)diazene;8-methyl-4-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]naphthalen-1-amine;bis(8-methyl-5-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid);decakis(sulfur trioxide)
CID 161242841
3-[(1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]-7-(methylamino)naphthalene-1,5-disulfonic acid
CID 135626995
2-[[4-[[4-[[4-[[[4,6-bis[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
CID 88866349

Frequently Asked Questions

What is the IUPAC name of 3-[[3-amino-5-(methylamino)-2-sulfophenyl]diazenyl]naphthalene-1,5-disulfonic acid;4-[(4-ethyl-2-methylphenyl)diazenyl]benzene-1,3-disulfonic acid?
The IUPAC name of 3-[[3-amino-5-(methylamino)-2-sulfophenyl]diazenyl]naphthalene-1,5-disulfonic acid;4-[(4-ethyl-2-methylphenyl)diazenyl]benzene-1,3-disulfonic acid (CID 91075654) is 3-[[3-amino-5-(methylamino)-2-sulfophenyl]diazenyl]naphthalene-1,5-disulfonic acid;4-[(4-ethyl-2-methylphenyl)diazenyl]benzene-1,3-disulfonic acid.
What is the SMILES notation for 3-[[3-amino-5-(methylamino)-2-sulfophenyl]diazenyl]naphthalene-1,5-disulfonic acid;4-[(4-ethyl-2-methylphenyl)diazenyl]benzene-1,3-disulfonic acid?
The canonical SMILES for 3-[[3-amino-5-(methylamino)-2-sulfophenyl]diazenyl]naphthalene-1,5-disulfonic acid;4-[(4-ethyl-2-methylphenyl)diazenyl]benzene-1,3-disulfonic acid is CCc1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c(C)c1.CNc1cc(N)c(S(=O)(=O)O)c(/N=N/c2cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c3c2)c1.
What is the InChIKey of 3-[[3-amino-5-(methylamino)-2-sulfophenyl]diazenyl]naphthalene-1,5-disulfonic acid;4-[(4-ethyl-2-methylphenyl)diazenyl]benzene-1,3-disulfonic acid?
The InChIKey is CBKOZAQJVSRNJI-QKVCXMNVSA-N. The full InChI is InChI=1S/C17H16N4O9S3.C15H16N2O6S2/c1-19-9-6-13(18)17(33(28,29)30)14(7-9)21-20-10-5-12-11(16(8-10)32(25,26)27)3-2-4-15(12)31(22,23)24;1-3-11-4-6-13(10(2)8-11)16-17-14-7-5-12(24(18,19)20)9-15(14)25(21,22)23/h2-8,19H,18H2,1H3,(H,22,23,24)(H,25,26,27)(H,28,29,30);4-9H,3H2,1-2H3,(H,18,19,20)(H,21,22,23)/b21-20+;17-16+.
What are the key properties of 3-[[3-amino-5-(methylamino)-2-sulfophenyl]diazenyl]naphthalene-1,5-disulfonic acid;4-[(4-ethyl-2-methylphenyl)diazenyl]benzene-1,3-disulfonic acid?
3-[[3-amino-5-(methylamino)-2-sulfophenyl]diazenyl]naphthalene-1,5-disulfonic acid;4-[(4-ethyl-2-methylphenyl)diazenyl]benzene-1,3-disulfonic acid has a molecular weight of 900.97 g/mol, XLogP of 6.09, 11 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-amino-5-(methylamino)-2-sulfophenyl]diazenyl]naphthalene-1,5-disulfonic acid;4-[(4-ethyl-2-methylphenyl)diazenyl]benzene-1,3-disulfonic acid is sourced from PubChem (CID 91075654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).