5-amino-3-[[3-[[4-chloro-6-(N-ethyl-3-methylanilino)-1,3,5-triazin-2-yl]amino]-4-sulfophenyl]diazenyl]-4-hydroxy-6-[[4-(3-sulfooxypropyl)phenyl]diazenyl]naphthalene-2-sulfonic acid

C37H35ClN10O11S3 — CID 136636295

IUPAC5-amino-3-[[3-[[4-chloro-6-(N-ethyl-3-methylanilino)-1,3,5-triazin-2-yl]amino]-4-sulfophenyl]diazenyl]-4-hydroxy-6-[[4-(3-sulfooxypropyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
SMILESCCN(c1cccc(C)c1)c1nc(Cl)nc(Nc2cc(/N=N/c3c(S(=O)(=O)O)cc4ccc(/N=N/c5ccc(CCCOS(=O)(=O)O)cc5)c(N)c4c3O)ccc2S(=O)(=O)O)n1
InChIInChI=1S/C37H35ClN10O11S3/c1-3-48(26-8-4-6-21(2)18-26)37-42-35(38)41-36(43-37)40-28-20-25(14-16-29(28)60(50,51)52)45-47-33-30(61(53,54)55)19-23-11-15-27(32(39)31(23)34(33)49)46-44-24-12-9-22(10-13-24)7-5-17-59-62(56,57)58/h4,6,8-16,18-20,49H,3,5,7,17,39H2,1-2H3,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,40,41,42,43)/b46-44+,47-45+
InChIKeyCKSKGXDTQPOGSU-NFAUJPPVSA-N
MW927.40 g/mol
LogP8.25
Rot. Bonds16

About 5-amino-3-[[3-[[4-chloro-6-(N-ethyl-3-methylanilino)-1,3,5-triazin-2-yl]amino]-4-sulfophenyl]diazenyl]-4-hydroxy-6-[[4-(3-sulfooxypropyl)phenyl]diazenyl]naphthalene-2-sulfonic acid

5-amino-3-[[3-[[4-chloro-6-(N-ethyl-3-methylanilino)-1,3,5-triazin-2-yl]amino]-4-sulfophenyl]diazenyl]-4-hydroxy-6-[[4-(3-sulfooxypropyl)phenyl]diazenyl]naphthalene-2-sulfonic acid (PubChem CID 136636295) has the molecular formula C37H35ClN10O11S3 and a molecular weight of 927.40 g/mol. Its IUPAC name is 5-amino-3-[[3-[[4-chloro-6-(N-ethyl-3-methylanilino)-1,3,5-triazin-2-yl]amino]-4-sulfophenyl]diazenyl]-4-hydroxy-6-[[4-(3-sulfooxypropyl)phenyl]diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name5-amino-3-[[3-[[4-chloro-6-(N-ethyl-3-methylanilino)-1,3,5-triazin-2-yl]amino]-4-sulfophenyl]diazenyl]-4-hydroxy-6-[[4-(3-sulfooxypropyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
PubChem CID136636295
Molecular FormulaC37H35ClN10O11S3
Molecular Weight927.40 g/mol
Exact Mass926.13
IUPAC Name5-amino-3-[[3-[[4-chloro-6-(N-ethyl-3-methylanilino)-1,3,5-triazin-2-yl]amino]-4-sulfophenyl]diazenyl]-4-hydroxy-6-[[4-(3-sulfooxypropyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
SMILESCCN(c1cccc(C)c1)c1nc(Cl)nc(Nc2cc(/N=N/c3c(S(=O)(=O)O)cc4ccc(/N=N/c5ccc(CCCOS(=O)(=O)O)cc5)c(N)c4c3O)ccc2S(=O)(=O)O)n1
InChIInChI=1S/C37H35ClN10O11S3/c1-3-48(26-8-4-6-21(2)18-26)37-42-35(38)41-36(43-37)40-28-20-25(14-16-29(28)60(50,51)52)45-47-33-30(61(53,54)55)19-23-11-15-27(32(39)31(23)34(33)49)46-44-24-12-9-22(10-13-24)7-5-17-59-62(56,57)58/h4,6,8-16,18-20,49H,3,5,7,17,39H2,1-2H3,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,40,41,42,43)/b46-44+,47-45+
InChIKeyCKSKGXDTQPOGSU-NFAUJPPVSA-N
XLogP8.25
TPSA321.97 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500927.40
LogP ≤ 58.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 5-amino-3-[[3-[[4-chloro-6-(N-ethyl-3-methylanilino)-1,3,5-triazin-2-yl]amino]-4-sulfophenyl]diazenyl]-4-hydroxy-6-[[4-(3-sulfooxypropyl)phenyl]diazenyl]naphthalene-2-sulfonic acid with MolForge

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Related Compounds

5-[[4-chloro-6-(N-ethyl-3-methylanilino)-1,3,5-triazin-2-yl]amino]-3-[(4-fluoro-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 136504341
CID 170845523
CID 170845523
5-amino-4-hydroxy-3-[(3-methylphenyl)diazenyl]-6-[(4-prop-2-enylphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 137095396
5-[[4-chloro-6-[N-methyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(4-fluoro-3-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 143998733
5-amino-4-hydroxy-3-[(3-methylphenyl)diazenyl]-6-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 137095404
5-[[4-(4-chloro-N-ethylanilino)-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 177493355
4-amino-3-[[3-[[4-chloro-6-[2-hydroxy-3-sulfo-5-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-hydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid;tris(sulfur trioxide)
CID 160509361
2-[3-[[4-[4-[[2-amino-8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-3-(trioxidanylsulfanyl)anilino]-6-chloro-1,3,5-triazin-2-yl]-ethylamino]phenyl]sulfonylethyl hydrogen sulfate
CID 135730300
trisodium;4-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-6-[(4-methyl-2-sulfonatophenyl)diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
CID 102090542
2-amino-4-[[4-chloro-6-[N-ethyl-4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 59847223
trisodium;5-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate
CID 171391243
pentasodium;5-amino-3-[[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-sulfonatophenyl]diazenyl]-6-[(2,5-disulfonatophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonate
CID 135755626

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[[3-[[4-chloro-6-(N-ethyl-3-methylanilino)-1,3,5-triazin-2-yl]amino]-4-sulfophenyl]diazenyl]-4-hydroxy-6-[[4-(3-sulfooxypropyl)phenyl]diazenyl]naphthalene-2-sulfonic acid?
The IUPAC name of 5-amino-3-[[3-[[4-chloro-6-(N-ethyl-3-methylanilino)-1,3,5-triazin-2-yl]amino]-4-sulfophenyl]diazenyl]-4-hydroxy-6-[[4-(3-sulfooxypropyl)phenyl]diazenyl]naphthalene-2-sulfonic acid (CID 136636295) is 5-amino-3-[[3-[[4-chloro-6-(N-ethyl-3-methylanilino)-1,3,5-triazin-2-yl]amino]-4-sulfophenyl]diazenyl]-4-hydroxy-6-[[4-(3-sulfooxypropyl)phenyl]diazenyl]naphthalene-2-sulfonic acid.
What is the SMILES notation for 5-amino-3-[[3-[[4-chloro-6-(N-ethyl-3-methylanilino)-1,3,5-triazin-2-yl]amino]-4-sulfophenyl]diazenyl]-4-hydroxy-6-[[4-(3-sulfooxypropyl)phenyl]diazenyl]naphthalene-2-sulfonic acid?
The canonical SMILES for 5-amino-3-[[3-[[4-chloro-6-(N-ethyl-3-methylanilino)-1,3,5-triazin-2-yl]amino]-4-sulfophenyl]diazenyl]-4-hydroxy-6-[[4-(3-sulfooxypropyl)phenyl]diazenyl]naphthalene-2-sulfonic acid is CCN(c1cccc(C)c1)c1nc(Cl)nc(Nc2cc(/N=N/c3c(S(=O)(=O)O)cc4ccc(/N=N/c5ccc(CCCOS(=O)(=O)O)cc5)c(N)c4c3O)ccc2S(=O)(=O)O)n1.
What is the InChIKey of 5-amino-3-[[3-[[4-chloro-6-(N-ethyl-3-methylanilino)-1,3,5-triazin-2-yl]amino]-4-sulfophenyl]diazenyl]-4-hydroxy-6-[[4-(3-sulfooxypropyl)phenyl]diazenyl]naphthalene-2-sulfonic acid?
The InChIKey is CKSKGXDTQPOGSU-NFAUJPPVSA-N. The full InChI is InChI=1S/C37H35ClN10O11S3/c1-3-48(26-8-4-6-21(2)18-26)37-42-35(38)41-36(43-37)40-28-20-25(14-16-29(28)60(50,51)52)45-47-33-30(61(53,54)55)19-23-11-15-27(32(39)31(23)34(33)49)46-44-24-12-9-22(10-13-24)7-5-17-59-62(56,57)58/h4,6,8-16,18-20,49H,3,5,7,17,39H2,1-2H3,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,40,41,42,43)/b46-44+,47-45+.
What are the key properties of 5-amino-3-[[3-[[4-chloro-6-(N-ethyl-3-methylanilino)-1,3,5-triazin-2-yl]amino]-4-sulfophenyl]diazenyl]-4-hydroxy-6-[[4-(3-sulfooxypropyl)phenyl]diazenyl]naphthalene-2-sulfonic acid?
5-amino-3-[[3-[[4-chloro-6-(N-ethyl-3-methylanilino)-1,3,5-triazin-2-yl]amino]-4-sulfophenyl]diazenyl]-4-hydroxy-6-[[4-(3-sulfooxypropyl)phenyl]diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 927.40 g/mol, XLogP of 8.25, 16 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[[3-[[4-chloro-6-(N-ethyl-3-methylanilino)-1,3,5-triazin-2-yl]amino]-4-sulfophenyl]diazenyl]-4-hydroxy-6-[[4-(3-sulfooxypropyl)phenyl]diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 136636295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).