4-amino-5-hydroxy-6-[[5-hydroxy-6-[[4-(hydroxymethyl)-2-sulfophenyl]diazenyl]naphthalen-2-yl]diazenyl]-3-[[8-hydroxy-6-sulfo-7-[(3-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid;tris(sulfur trioxide)

C43H31N9O25S7 — CID 159104178

IUPAC4-amino-5-hydroxy-6-[[5-hydroxy-6-[[4-(hydroxymethyl)-2-sulfophenyl]diazenyl]naphthalen-2-yl]diazenyl]-3-[[8-hydroxy-6-sulfo-7-[(3-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid;tris(sulfur trioxide)
SMILESNc1c(/N=N/c2ccc3cc(S(=O)(=O)O)c(/N=N/c4cccc(S(=O)(=O)O)c4)c(O)c3c2)c(S(=O)(=O)O)cc2ccc(/N=N/c3ccc4c(O)c(/N=N/c5ccc(CO)cc5S(=O)(=O)O)ccc4c3)c(O)c12.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/C43H31N9O16S4.3O3S/c44-38-37-24(7-13-33(43(37)56)49-45-26-9-10-29-22(15-26)6-12-32(41(29)54)50-48-31-11-4-21(20-53)14-34(31)70(60,61)62)17-35(71(63,64)65)39(38)51-47-27-8-5-23-16-36(72(66,67)68)40(42(55)30(23)19-27)52-46-25-2-1-3-28(18-25)69(57,58)59;3*1-4(2)3/h1-19,53-56H,20,44H2,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68);;;/b49-45+,50-48+,51-47+,52-46+;;;
InChIKeyKDQZHCFVEVZWJF-JWMGEOGPSA-N
MW1298.23 g/mol
LogP6.97
Rot. Bonds13

About 4-amino-5-hydroxy-6-[[5-hydroxy-6-[[4-(hydroxymethyl)-2-sulfophenyl]diazenyl]naphthalen-2-yl]diazenyl]-3-[[8-hydroxy-6-sulfo-7-[(3-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid;tris(sulfur trioxide)

4-amino-5-hydroxy-6-[[5-hydroxy-6-[[4-(hydroxymethyl)-2-sulfophenyl]diazenyl]naphthalen-2-yl]diazenyl]-3-[[8-hydroxy-6-sulfo-7-[(3-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid;tris(sulfur trioxide) (PubChem CID 159104178) has the molecular formula C43H31N9O25S7 and a molecular weight of 1298.23 g/mol. Its IUPAC name is 4-amino-5-hydroxy-6-[[5-hydroxy-6-[[4-(hydroxymethyl)-2-sulfophenyl]diazenyl]naphthalen-2-yl]diazenyl]-3-[[8-hydroxy-6-sulfo-7-[(3-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid;tris(sulfur trioxide).

Molecular Properties

Compound Name4-amino-5-hydroxy-6-[[5-hydroxy-6-[[4-(hydroxymethyl)-2-sulfophenyl]diazenyl]naphthalen-2-yl]diazenyl]-3-[[8-hydroxy-6-sulfo-7-[(3-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid;tris(sulfur trioxide)
PubChem CID159104178
Molecular FormulaC43H31N9O25S7
Molecular Weight1298.23 g/mol
Exact Mass1296.95
IUPAC Name4-amino-5-hydroxy-6-[[5-hydroxy-6-[[4-(hydroxymethyl)-2-sulfophenyl]diazenyl]naphthalen-2-yl]diazenyl]-3-[[8-hydroxy-6-sulfo-7-[(3-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid;tris(sulfur trioxide)
SMILESNc1c(/N=N/c2ccc3cc(S(=O)(=O)O)c(/N=N/c4cccc(S(=O)(=O)O)c4)c(O)c3c2)c(S(=O)(=O)O)cc2ccc(/N=N/c3ccc4c(O)c(/N=N/c5ccc(CO)cc5S(=O)(=O)O)ccc4c3)c(O)c12.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/C43H31N9O16S4.3O3S/c44-38-37-24(7-13-33(43(37)56)49-45-26-9-10-29-22(15-26)6-12-32(41(29)54)50-48-31-11-4-21(20-53)14-34(31)70(60,61)62)17-35(71(63,64)65)39(38)51-47-27-8-5-23-16-36(72(66,67)68)40(42(55)30(23)19-27)52-46-25-2-1-3-28(18-25)69(57,58)59;3*1-4(2)3/h1-19,53-56H,20,44H2,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68);;;/b49-45+,50-48+,51-47+,52-46+;;;
InChIKeyKDQZHCFVEVZWJF-JWMGEOGPSA-N
XLogP6.97
TPSA576.93 Ų
H-Bond Donors9
H-Bond Acceptors30
Rotatable Bonds13
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001298.23
LogP ≤ 56.97
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1030

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'}

Analyze 4-amino-5-hydroxy-6-[[5-hydroxy-6-[[4-(hydroxymethyl)-2-sulfophenyl]diazenyl]naphthalen-2-yl]diazenyl]-3-[[8-hydroxy-6-sulfo-7-[(3-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid;tris(sulfur trioxide) with MolForge

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Related Compounds

4-amino-5-hydroxy-6-[(3-methylphenyl)diazenyl]-3-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide
CID 137117806
4-amino-5-hydroxy-3,6-bis[[8-hydroxy-6-sulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136503002
4-amino-5-hydroxy-3-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 137274565
4-amino-6-[[6-[(3-formyloxy-4-hydroxyphenyl)diazenyl]-5-hydroxy-1-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-3-[[8-hydroxy-6-sulfo-7-[(4-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid
CID 137093244
4-amino-5-hydroxy-6-[(4-methylphenyl)diazenyl]-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide
CID 136503741
4-amino-3-[(4-ethenylsulfonylphenyl)diazenyl]-5-hydroxy-6-[[4-(1-sulfinoethenyl)-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 155608056
8-[[4-[(6-ethyl-1-hydroxynaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[[4-(hydroxymethyl)-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 160974407
6-amino-4-hydroxy-3-[[4-[(4-phenyldiazenyl-6-sulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid
CID 4189029
2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonic acid
CID 136932796
5-amino-4-hydroxy-3-[(3-methylphenyl)diazenyl]-6-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 137095404
5-amino-6-[(5-ethylsulfonyl-2-methoxyphenyl)diazenyl]-3-[(3-ethylsulfonylphenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 158774030
4-amino-3,6-bis[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 135437239

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-hydroxy-6-[[5-hydroxy-6-[[4-(hydroxymethyl)-2-sulfophenyl]diazenyl]naphthalen-2-yl]diazenyl]-3-[[8-hydroxy-6-sulfo-7-[(3-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid;tris(sulfur trioxide)?
The IUPAC name of 4-amino-5-hydroxy-6-[[5-hydroxy-6-[[4-(hydroxymethyl)-2-sulfophenyl]diazenyl]naphthalen-2-yl]diazenyl]-3-[[8-hydroxy-6-sulfo-7-[(3-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid;tris(sulfur trioxide) (CID 159104178) is 4-amino-5-hydroxy-6-[[5-hydroxy-6-[[4-(hydroxymethyl)-2-sulfophenyl]diazenyl]naphthalen-2-yl]diazenyl]-3-[[8-hydroxy-6-sulfo-7-[(3-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid;tris(sulfur trioxide).
What is the SMILES notation for 4-amino-5-hydroxy-6-[[5-hydroxy-6-[[4-(hydroxymethyl)-2-sulfophenyl]diazenyl]naphthalen-2-yl]diazenyl]-3-[[8-hydroxy-6-sulfo-7-[(3-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid;tris(sulfur trioxide)?
The canonical SMILES for 4-amino-5-hydroxy-6-[[5-hydroxy-6-[[4-(hydroxymethyl)-2-sulfophenyl]diazenyl]naphthalen-2-yl]diazenyl]-3-[[8-hydroxy-6-sulfo-7-[(3-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid;tris(sulfur trioxide) is Nc1c(/N=N/c2ccc3cc(S(=O)(=O)O)c(/N=N/c4cccc(S(=O)(=O)O)c4)c(O)c3c2)c(S(=O)(=O)O)cc2ccc(/N=N/c3ccc4c(O)c(/N=N/c5ccc(CO)cc5S(=O)(=O)O)ccc4c3)c(O)c12.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.
What is the InChIKey of 4-amino-5-hydroxy-6-[[5-hydroxy-6-[[4-(hydroxymethyl)-2-sulfophenyl]diazenyl]naphthalen-2-yl]diazenyl]-3-[[8-hydroxy-6-sulfo-7-[(3-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid;tris(sulfur trioxide)?
The InChIKey is KDQZHCFVEVZWJF-JWMGEOGPSA-N. The full InChI is InChI=1S/C43H31N9O16S4.3O3S/c44-38-37-24(7-13-33(43(37)56)49-45-26-9-10-29-22(15-26)6-12-32(41(29)54)50-48-31-11-4-21(20-53)14-34(31)70(60,61)62)17-35(71(63,64)65)39(38)51-47-27-8-5-23-16-36(72(66,67)68)40(42(55)30(23)19-27)52-46-25-2-1-3-28(18-25)69(57,58)59;3*1-4(2)3/h1-19,53-56H,20,44H2,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68);;;/b49-45+,50-48+,51-47+,52-46+;;;.
What are the key properties of 4-amino-5-hydroxy-6-[[5-hydroxy-6-[[4-(hydroxymethyl)-2-sulfophenyl]diazenyl]naphthalen-2-yl]diazenyl]-3-[[8-hydroxy-6-sulfo-7-[(3-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid;tris(sulfur trioxide)?
4-amino-5-hydroxy-6-[[5-hydroxy-6-[[4-(hydroxymethyl)-2-sulfophenyl]diazenyl]naphthalen-2-yl]diazenyl]-3-[[8-hydroxy-6-sulfo-7-[(3-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid;tris(sulfur trioxide) has a molecular weight of 1298.23 g/mol, XLogP of 6.97, 13 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-hydroxy-6-[[5-hydroxy-6-[[4-(hydroxymethyl)-2-sulfophenyl]diazenyl]naphthalen-2-yl]diazenyl]-3-[[8-hydroxy-6-sulfo-7-[(3-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid;tris(sulfur trioxide) is sourced from PubChem (CID 159104178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).