5-[[4-chloro-6-[3-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid

C32H27Cl2N11O14S4 — CID 135853524

IUPAC5-[[4-chloro-6-[3-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
SMILESCc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(Nc4nc(Cl)nc(Nc5ccc(S(=O)(=O)O)c(Nc6nc(Cl)nc(OC(C)C)n6)c5)n4)c3c2O)c(S(=O)(=O)O)c1
InChIInChI=1S/C32H27Cl2N11O14S4/c1-13(2)59-32-41-28(34)40-31(43-32)36-19-11-16(5-7-21(19)61(50,51)52)35-29-38-27(33)39-30(42-29)37-20-12-17(60(47,48)49)9-15-10-23(63(56,57)58)25(26(46)24(15)20)45-44-18-6-4-14(3)8-22(18)62(53,54)55/h4-13,46H,1-3H3,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,36,40,41,43)(H2,35,37,38,39,42)/b45-44+
InChIKeyWYXPAGMGYLVKLO-JQOKOOLQSA-N
MW988.80 g/mol
LogP5.95
Rot. Bonds14

About 5-[[4-chloro-6-[3-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid

5-[[4-chloro-6-[3-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid (PubChem CID 135853524) has the molecular formula C32H27Cl2N11O14S4 and a molecular weight of 988.80 g/mol. Its IUPAC name is 5-[[4-chloro-6-[3-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name5-[[4-chloro-6-[3-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
PubChem CID135853524
Molecular FormulaC32H27Cl2N11O14S4
Molecular Weight988.80 g/mol
Exact Mass987.00
IUPAC Name5-[[4-chloro-6-[3-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
SMILESCc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(Nc4nc(Cl)nc(Nc5ccc(S(=O)(=O)O)c(Nc6nc(Cl)nc(OC(C)C)n6)c5)n4)c3c2O)c(S(=O)(=O)O)c1
InChIInChI=1S/C32H27Cl2N11O14S4/c1-13(2)59-32-41-28(34)40-31(43-32)36-19-11-16(5-7-21(19)61(50,51)52)35-29-38-27(33)39-30(42-29)37-20-12-17(60(47,48)49)9-15-10-23(63(56,57)58)25(26(46)24(15)20)45-44-18-6-4-14(3)8-22(18)62(53,54)55/h4-13,46H,1-3H3,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,36,40,41,43)(H2,35,37,38,39,42)/b45-44+
InChIKeyWYXPAGMGYLVKLO-JQOKOOLQSA-N
XLogP5.95
TPSA385.09 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500988.80
LogP ≤ 55.95
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 5-[[4-chloro-6-[3-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid with MolForge

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Related Compounds

CID 170842432
CID 170842432
5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(4-methylphenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135755752
CID 170845523
CID 170845523
5-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(4-methoxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 136694630
5-[[4-(cyanoamino)-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 142022629
5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135730769
CID 137239117
CID 137239117
CID 170851313
CID 170851313
5-[[4-chloro-6-[4-[[4-chloro-6-[(8-hydroxy-7-phenyldiazenyl-3-sulfonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methylphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136928837
5-amino-3-[[5-[[4,6-bis(2-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-6-[[5-[[4-chloro-6-(2-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 177460697
tetrasodium;5-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 139594795
4-[[4-chloro-6-(naphthalen-1-ylamino)-1,3,5-triazin-2-yl]amino]-6-[[4-(2,3-dibromopropanoylamino)-2-sulfophenyl]diazenyl]-5-hydroxy-7-(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid
CID 135991323

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-6-[3-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid?
The IUPAC name of 5-[[4-chloro-6-[3-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid (CID 135853524) is 5-[[4-chloro-6-[3-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid.
What is the SMILES notation for 5-[[4-chloro-6-[3-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid?
The canonical SMILES for 5-[[4-chloro-6-[3-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid is Cc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(Nc4nc(Cl)nc(Nc5ccc(S(=O)(=O)O)c(Nc6nc(Cl)nc(OC(C)C)n6)c5)n4)c3c2O)c(S(=O)(=O)O)c1.
What is the InChIKey of 5-[[4-chloro-6-[3-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid?
The InChIKey is WYXPAGMGYLVKLO-JQOKOOLQSA-N. The full InChI is InChI=1S/C32H27Cl2N11O14S4/c1-13(2)59-32-41-28(34)40-31(43-32)36-19-11-16(5-7-21(19)61(50,51)52)35-29-38-27(33)39-30(42-29)37-20-12-17(60(47,48)49)9-15-10-23(63(56,57)58)25(26(46)24(15)20)45-44-18-6-4-14(3)8-22(18)62(53,54)55/h4-13,46H,1-3H3,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,36,40,41,43)(H2,35,37,38,39,42)/b45-44+.
What are the key properties of 5-[[4-chloro-6-[3-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid?
5-[[4-chloro-6-[3-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid has a molecular weight of 988.80 g/mol, XLogP of 5.95, 14 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-chloro-6-[3-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 135853524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).