3-[[4-[(4-amino-2-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide

C27H21N5O12S4 — CID 158495842

IUPAC3-[[4-[(4-amino-2-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide
SMILESCc1cc(N)ccc1/N=N/c1ccc(/N=N/c2cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c3c2)c2cc(S(=O)(=O)O)ccc12.O=S(=O)=O
InChIInChI=1S/C27H21N5O9S3.O3S/c1-15-11-16(28)5-8-23(15)30-32-24-9-10-25(21-14-18(42(33,34)35)6-7-19(21)24)31-29-17-12-22-20(27(13-17)44(39,40)41)3-2-4-26(22)43(36,37)38;1-4(2)3/h2-14H,28H2,1H3,(H,33,34,35)(H,36,37,38)(H,39,40,41);/b31-29+,32-30+;
InChIKeyHJGVNMIREHMXDP-JPGNHJAOSA-N
MW735.76 g/mol
LogP5.45
Rot. Bonds7

About 3-[[4-[(4-amino-2-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide

3-[[4-[(4-amino-2-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide (PubChem CID 158495842) has the molecular formula C27H21N5O12S4 and a molecular weight of 735.76 g/mol. Its IUPAC name is 3-[[4-[(4-amino-2-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide.

Molecular Properties

Compound Name3-[[4-[(4-amino-2-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide
PubChem CID158495842
Molecular FormulaC27H21N5O12S4
Molecular Weight735.76 g/mol
Exact Mass735.01
IUPAC Name3-[[4-[(4-amino-2-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide
SMILESCc1cc(N)ccc1/N=N/c1ccc(/N=N/c2cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c3c2)c2cc(S(=O)(=O)O)ccc12.O=S(=O)=O
InChIInChI=1S/C27H21N5O9S3.O3S/c1-15-11-16(28)5-8-23(15)30-32-24-9-10-25(21-14-18(42(33,34)35)6-7-19(21)24)31-29-17-12-22-20(27(13-17)44(39,40)41)3-2-4-26(22)43(36,37)38;1-4(2)3/h2-14H,28H2,1H3,(H,33,34,35)(H,36,37,38)(H,39,40,41);/b31-29+,32-30+;
InChIKeyHJGVNMIREHMXDP-JPGNHJAOSA-N
XLogP5.45
TPSA289.78 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500735.76
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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

5-[(4-amino-2-methylphenyl)diazenyl]-8-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 54234900
CID 170840867
CID 170840867
3-[[2-methyl-4-(methylamino)phenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 21351279
3-[[4-[(2,4-dimethylphenyl)diazenyl]-7-methylnaphthalen-1-yl]diazenyl]-7-methylnaphthalene-1,5-disulfonic acid
CID 18343815
7-[(2,4-dimethylphenyl)diazenyl]-5-methylnaphthalene-1-sulfonic acid
CID 123706103
sodium 4-[(4-amino-2-methylphenyl)diazenyl]-3-methylbenzenesulfonic acid
CID 54609884
5-[(2,4-diaminophenyl)diazenyl]naphthalene-1-sulfonic acid
CID 165363379
3-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid
CID 140963183
5-amino-8-[[7-sulfo-4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid
CID 88888450
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
3-[[4-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 20677980
CID 170845383
CID 170845383

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-amino-2-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide?
The IUPAC name of 3-[[4-[(4-amino-2-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide (CID 158495842) is 3-[[4-[(4-amino-2-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide.
What is the SMILES notation for 3-[[4-[(4-amino-2-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide?
The canonical SMILES for 3-[[4-[(4-amino-2-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide is Cc1cc(N)ccc1/N=N/c1ccc(/N=N/c2cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c3c2)c2cc(S(=O)(=O)O)ccc12.O=S(=O)=O.
What is the InChIKey of 3-[[4-[(4-amino-2-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide?
The InChIKey is HJGVNMIREHMXDP-JPGNHJAOSA-N. The full InChI is InChI=1S/C27H21N5O9S3.O3S/c1-15-11-16(28)5-8-23(15)30-32-24-9-10-25(21-14-18(42(33,34)35)6-7-19(21)24)31-29-17-12-22-20(27(13-17)44(39,40)41)3-2-4-26(22)43(36,37)38;1-4(2)3/h2-14H,28H2,1H3,(H,33,34,35)(H,36,37,38)(H,39,40,41);/b31-29+,32-30+;.
What are the key properties of 3-[[4-[(4-amino-2-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide?
3-[[4-[(4-amino-2-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide has a molecular weight of 735.76 g/mol, XLogP of 5.45, 7 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-amino-2-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide is sourced from PubChem (CID 158495842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).