5-amino-3-[[4-[[(3Z)-5-[(4-amino-2-methoxyphenyl)diazenyl]hexa-1,3,5-trien-2-yl]sulfamoyl]phenyl]diazenyl]-4-hydroxy-6-[[4-(2-sulfanylethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid

C37H35N9O12S5 — CID 143475683

IUPAC5-amino-3-[[4-[[(3Z)-5-[(4-amino-2-methoxyphenyl)diazenyl]hexa-1,3,5-trien-2-yl]sulfamoyl]phenyl]diazenyl]-4-hydroxy-6-[[4-(2-sulfanylethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
SMILESC=C(/C=C\C(=C)NS(=O)(=O)c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4ccc(S(=O)(=O)CCS)cc4)c(N)c3c2O)cc1)/N=N/c1ccc(N)cc1OC
InChIInChI=1S/C37H35N9O12S5/c1-21(40-43-29-15-6-24(38)20-30(29)58-3)4-5-22(2)46-61(50,51)28-13-9-26(10-14-28)42-45-36-32(63(55,56)57)19-23-18-31(62(52,53)54)35(34(39)33(23)37(36)47)44-41-25-7-11-27(12-8-25)60(48,49)17-16-59/h4-15,18-20,46-47,59H,1-2,16-17,38-39H2,3H3,(H,52,53,54)(H,55,56,57)/b5-4-,43-40+,44-41+,45-42+
InChIKeyXLCVUKMUCLUQAS-BNKJZKIWSA-N
MW958.07 g/mol
LogP7.39
Rot. Bonds17

About 5-amino-3-[[4-[[(3Z)-5-[(4-amino-2-methoxyphenyl)diazenyl]hexa-1,3,5-trien-2-yl]sulfamoyl]phenyl]diazenyl]-4-hydroxy-6-[[4-(2-sulfanylethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid

5-amino-3-[[4-[[(3Z)-5-[(4-amino-2-methoxyphenyl)diazenyl]hexa-1,3,5-trien-2-yl]sulfamoyl]phenyl]diazenyl]-4-hydroxy-6-[[4-(2-sulfanylethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid (PubChem CID 143475683) has the molecular formula C37H35N9O12S5 and a molecular weight of 958.07 g/mol. Its IUPAC name is 5-amino-3-[[4-[[(3Z)-5-[(4-amino-2-methoxyphenyl)diazenyl]hexa-1,3,5-trien-2-yl]sulfamoyl]phenyl]diazenyl]-4-hydroxy-6-[[4-(2-sulfanylethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name5-amino-3-[[4-[[(3Z)-5-[(4-amino-2-methoxyphenyl)diazenyl]hexa-1,3,5-trien-2-yl]sulfamoyl]phenyl]diazenyl]-4-hydroxy-6-[[4-(2-sulfanylethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
PubChem CID143475683
Molecular FormulaC37H35N9O12S5
Molecular Weight958.07 g/mol
Exact Mass957.10
IUPAC Name5-amino-3-[[4-[[(3Z)-5-[(4-amino-2-methoxyphenyl)diazenyl]hexa-1,3,5-trien-2-yl]sulfamoyl]phenyl]diazenyl]-4-hydroxy-6-[[4-(2-sulfanylethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
SMILESC=C(/C=C\C(=C)NS(=O)(=O)c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4ccc(S(=O)(=O)CCS)cc4)c(N)c3c2O)cc1)/N=N/c1ccc(N)cc1OC
InChIInChI=1S/C37H35N9O12S5/c1-21(40-43-29-15-6-24(38)20-30(29)58-3)4-5-22(2)46-61(50,51)28-13-9-26(10-14-28)42-45-36-32(63(55,56)57)19-23-18-31(62(52,53)54)35(34(39)33(23)37(36)47)44-41-25-7-11-27(12-8-25)60(48,49)17-16-59/h4-15,18-20,46-47,59H,1-2,16-17,38-39H2,3H3,(H,52,53,54)(H,55,56,57)/b5-4-,43-40+,44-41+,45-42+
InChIKeyXLCVUKMUCLUQAS-BNKJZKIWSA-N
XLogP7.39
TPSA344.71 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500958.07
LogP ≤ 57.39
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-amino-3-[[4-[[(3Z)-5-[(4-amino-2-methoxyphenyl)diazenyl]hexa-1,3,5-trien-2-yl]sulfamoyl]phenyl]diazenyl]-4-hydroxy-6-[[4-(2-sulfanylethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid with MolForge

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Related Compounds

4-amino-3-[[4-[[(3Z)-5-[(2,4-diaminophenyl)diazenyl]hexa-1,3,5-trien-2-yl]sulfamoyl]phenyl]diazenyl]-5-hydroxy-6-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-1,7-disulfonic acid
CID 143475751
CID 170845335
CID 170845335
CID 170844336
CID 170844336
[4-[[1-amino-8-hydroxy-3,6-disulfo-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]diazenyl]phenyl]sulfonyl-[4-[(2,4-diamino-5-methoxyphenyl)diazenyl]phenyl]azanide
CID 143475738
5-amino-4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 137129777
4-amino-3-[[4-[(4-amino-2-hydroxyphenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-6-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135853970
4-amino-6-[(2,5-dimethoxy-4-methylphenyl)diazenyl]-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135978947
4-amino-3-[(4-aminophenyl)diazenyl]-6-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 148671111
5-amino-3-[(4-aminophenyl)diazenyl]-6-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 147506897
CID 170854187
CID 170854187
tetrasodium;4-amino-5-hydroxy-3,6-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 135571104
5-amino-3-[(4,5-difluoro-2-sulfophenyl)diazenyl]-4-hydroxy-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 143998711

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[[4-[[(3Z)-5-[(4-amino-2-methoxyphenyl)diazenyl]hexa-1,3,5-trien-2-yl]sulfamoyl]phenyl]diazenyl]-4-hydroxy-6-[[4-(2-sulfanylethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid?
The IUPAC name of 5-amino-3-[[4-[[(3Z)-5-[(4-amino-2-methoxyphenyl)diazenyl]hexa-1,3,5-trien-2-yl]sulfamoyl]phenyl]diazenyl]-4-hydroxy-6-[[4-(2-sulfanylethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid (CID 143475683) is 5-amino-3-[[4-[[(3Z)-5-[(4-amino-2-methoxyphenyl)diazenyl]hexa-1,3,5-trien-2-yl]sulfamoyl]phenyl]diazenyl]-4-hydroxy-6-[[4-(2-sulfanylethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid.
What is the SMILES notation for 5-amino-3-[[4-[[(3Z)-5-[(4-amino-2-methoxyphenyl)diazenyl]hexa-1,3,5-trien-2-yl]sulfamoyl]phenyl]diazenyl]-4-hydroxy-6-[[4-(2-sulfanylethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid?
The canonical SMILES for 5-amino-3-[[4-[[(3Z)-5-[(4-amino-2-methoxyphenyl)diazenyl]hexa-1,3,5-trien-2-yl]sulfamoyl]phenyl]diazenyl]-4-hydroxy-6-[[4-(2-sulfanylethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid is C=C(/C=C\C(=C)NS(=O)(=O)c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4ccc(S(=O)(=O)CCS)cc4)c(N)c3c2O)cc1)/N=N/c1ccc(N)cc1OC.
What is the InChIKey of 5-amino-3-[[4-[[(3Z)-5-[(4-amino-2-methoxyphenyl)diazenyl]hexa-1,3,5-trien-2-yl]sulfamoyl]phenyl]diazenyl]-4-hydroxy-6-[[4-(2-sulfanylethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid?
The InChIKey is XLCVUKMUCLUQAS-BNKJZKIWSA-N. The full InChI is InChI=1S/C37H35N9O12S5/c1-21(40-43-29-15-6-24(38)20-30(29)58-3)4-5-22(2)46-61(50,51)28-13-9-26(10-14-28)42-45-36-32(63(55,56)57)19-23-18-31(62(52,53)54)35(34(39)33(23)37(36)47)44-41-25-7-11-27(12-8-25)60(48,49)17-16-59/h4-15,18-20,46-47,59H,1-2,16-17,38-39H2,3H3,(H,52,53,54)(H,55,56,57)/b5-4-,43-40+,44-41+,45-42+.
What are the key properties of 5-amino-3-[[4-[[(3Z)-5-[(4-amino-2-methoxyphenyl)diazenyl]hexa-1,3,5-trien-2-yl]sulfamoyl]phenyl]diazenyl]-4-hydroxy-6-[[4-(2-sulfanylethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid?
5-amino-3-[[4-[[(3Z)-5-[(4-amino-2-methoxyphenyl)diazenyl]hexa-1,3,5-trien-2-yl]sulfamoyl]phenyl]diazenyl]-4-hydroxy-6-[[4-(2-sulfanylethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid has a molecular weight of 958.07 g/mol, XLogP of 7.39, 17 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[[4-[[(3Z)-5-[(4-amino-2-methoxyphenyl)diazenyl]hexa-1,3,5-trien-2-yl]sulfamoyl]phenyl]diazenyl]-4-hydroxy-6-[[4-(2-sulfanylethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 143475683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).