5-amino-3-[[5-[[2-chloro-6-[3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-sulfoanilino]-1-methyl-2H-1,3,5-triazin-4-yl]amino]-2-sulfophenyl]diazenyl]-6-[(2,5-disulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid

C41H33Cl2N15O22S7 — CID 137446989

IUPAC5-amino-3-[[5-[[2-chloro-6-[3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-sulfoanilino]-1-methyl-2H-1,3,5-triazin-4-yl]amino]-2-sulfophenyl]diazenyl]-6-[(2,5-disulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
SMILESCN1C(Nc2ccc(S(=O)(=O)O)c(Nc3nc(Cl)nc(Nc4cccc(S(=O)(=O)O)c4)n3)c2)=NC(Nc2ccc(S(=O)(=O)O)c(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5cc(S(=O)(=O)O)ccc5S(=O)(=O)O)c(N)c4c3O)c2)=NC1Cl
InChIInChI=1S/C41H33Cl2N15O22S7/c1-58-37(43)51-39(53-41(58)47-20-6-8-26(83(66,67)68)23(14-20)48-40-50-36(42)49-38(52-40)45-18-3-2-4-21(13-18)81(60,61)62)46-19-5-9-27(84(69,70)71)24(15-19)54-57-34-30(87(78,79)80)12-17-11-29(86(75,76)77)33(32(44)31(17)35(34)59)56-55-25-16-22(82(63,64)65)7-10-28(25)85(72,73)74/h2-16,37,59H,44H2,1H3,(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H2,46,47,51,53)(H2,45,48,49,50,52)/b56-55+,57-54+
InChIKeyFAIAWKPLIPRPOX-FDCKDYCZSA-N
MW1383.17 g/mol
LogP5.71
Rot. Bonds17

About 5-amino-3-[[5-[[2-chloro-6-[3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-sulfoanilino]-1-methyl-2H-1,3,5-triazin-4-yl]amino]-2-sulfophenyl]diazenyl]-6-[(2,5-disulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid

5-amino-3-[[5-[[2-chloro-6-[3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-sulfoanilino]-1-methyl-2H-1,3,5-triazin-4-yl]amino]-2-sulfophenyl]diazenyl]-6-[(2,5-disulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 137446989) has the molecular formula C41H33Cl2N15O22S7 and a molecular weight of 1383.17 g/mol. Its IUPAC name is 5-amino-3-[[5-[[2-chloro-6-[3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-sulfoanilino]-1-methyl-2H-1,3,5-triazin-4-yl]amino]-2-sulfophenyl]diazenyl]-6-[(2,5-disulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name5-amino-3-[[5-[[2-chloro-6-[3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-sulfoanilino]-1-methyl-2H-1,3,5-triazin-4-yl]amino]-2-sulfophenyl]diazenyl]-6-[(2,5-disulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
PubChem CID137446989
Molecular FormulaC41H33Cl2N15O22S7
Molecular Weight1383.17 g/mol
Exact Mass1380.93
IUPAC Name5-amino-3-[[5-[[2-chloro-6-[3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-sulfoanilino]-1-methyl-2H-1,3,5-triazin-4-yl]amino]-2-sulfophenyl]diazenyl]-6-[(2,5-disulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
SMILESCN1C(Nc2ccc(S(=O)(=O)O)c(Nc3nc(Cl)nc(Nc4cccc(S(=O)(=O)O)c4)n3)c2)=NC(Nc2ccc(S(=O)(=O)O)c(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5cc(S(=O)(=O)O)ccc5S(=O)(=O)O)c(N)c4c3O)c2)=NC1Cl
InChIInChI=1S/C41H33Cl2N15O22S7/c1-58-37(43)51-39(53-41(58)47-20-6-8-26(83(66,67)68)23(14-20)48-40-50-36(42)49-38(52-40)45-18-3-2-4-21(13-18)81(60,61)62)46-19-5-9-27(84(69,70)71)24(15-19)54-57-34-30(87(78,79)80)12-17-11-29(86(75,76)77)33(32(44)31(17)35(34)59)56-55-25-16-22(82(63,64)65)7-10-28(25)85(72,73)74/h2-16,37,59H,44H2,1H3,(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H2,46,47,51,53)(H2,45,48,49,50,52)/b56-55+,57-54+
InChIKeyFAIAWKPLIPRPOX-FDCKDYCZSA-N
XLogP5.71
TPSA591.03 Ų
H-Bond Donors13
H-Bond Acceptors30
Rotatable Bonds17
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001383.17
LogP ≤ 55.71
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 5-amino-3-[[5-[[2-chloro-6-[3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-sulfoanilino]-1-methyl-2H-1,3,5-triazin-4-yl]amino]-2-sulfophenyl]diazenyl]-6-[(2,5-disulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid with MolForge

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Related Compounds

4-amino-3,6-bis[[5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 135730189
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
4-[[4-[3-[[8-amino-7-[(2,5-disulfophenyl)diazenyl]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]benzoic acid
CID 135570875
4-amino-3-[[5-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-6-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid
CID 135829738
hexasodium;4-amino-3,6-bis[[4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate
CID 135461160
5-amino-3-[[5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 136714663
2-[[8-amino-7-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]-1-hydroxy-3-methyl-6-sulfonaphthalen-2-yl]diazenyl]benzene-1,4-disulfonic acid;7-[[2,4-bis[[4-[3-[[1-amino-7-[(2,5-disulfophenyl)diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-2-yl]diazenyl]-4-methylanilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-6-methylnaphthalene-1,3-disulfonic acid;7-[(2,4-diaminophenyl)diazenyl]-6-methylnaphthalene-1,3-disulfonic acid
CID 90936367
4-amino-6-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-3-[[5-[[4-chloro-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid;2-methylpropane
CID 136657196
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
4-amino-3-[(3-carbamoylphenyl)diazenyl]-6-[[5-[[4-chloro-6-[4-(2-sulfoperoxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2,4-disulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 136935429
tetrasodium;4-amino-3,6-bis[[5-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate
CID 135853733
4-amino-3-[[5-[[4-chloro-6-(2-methyl-4-sulfoanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-5-hydroxy-6-[(2-methyl-4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 137271500

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[[5-[[2-chloro-6-[3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-sulfoanilino]-1-methyl-2H-1,3,5-triazin-4-yl]amino]-2-sulfophenyl]diazenyl]-6-[(2,5-disulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?
The IUPAC name of 5-amino-3-[[5-[[2-chloro-6-[3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-sulfoanilino]-1-methyl-2H-1,3,5-triazin-4-yl]amino]-2-sulfophenyl]diazenyl]-6-[(2,5-disulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid (CID 137446989) is 5-amino-3-[[5-[[2-chloro-6-[3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-sulfoanilino]-1-methyl-2H-1,3,5-triazin-4-yl]amino]-2-sulfophenyl]diazenyl]-6-[(2,5-disulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid.
What is the SMILES notation for 5-amino-3-[[5-[[2-chloro-6-[3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-sulfoanilino]-1-methyl-2H-1,3,5-triazin-4-yl]amino]-2-sulfophenyl]diazenyl]-6-[(2,5-disulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?
The canonical SMILES for 5-amino-3-[[5-[[2-chloro-6-[3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-sulfoanilino]-1-methyl-2H-1,3,5-triazin-4-yl]amino]-2-sulfophenyl]diazenyl]-6-[(2,5-disulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid is CN1C(Nc2ccc(S(=O)(=O)O)c(Nc3nc(Cl)nc(Nc4cccc(S(=O)(=O)O)c4)n3)c2)=NC(Nc2ccc(S(=O)(=O)O)c(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5cc(S(=O)(=O)O)ccc5S(=O)(=O)O)c(N)c4c3O)c2)=NC1Cl.
What is the InChIKey of 5-amino-3-[[5-[[2-chloro-6-[3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-sulfoanilino]-1-methyl-2H-1,3,5-triazin-4-yl]amino]-2-sulfophenyl]diazenyl]-6-[(2,5-disulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?
The InChIKey is FAIAWKPLIPRPOX-FDCKDYCZSA-N. The full InChI is InChI=1S/C41H33Cl2N15O22S7/c1-58-37(43)51-39(53-41(58)47-20-6-8-26(83(66,67)68)23(14-20)48-40-50-36(42)49-38(52-40)45-18-3-2-4-21(13-18)81(60,61)62)46-19-5-9-27(84(69,70)71)24(15-19)54-57-34-30(87(78,79)80)12-17-11-29(86(75,76)77)33(32(44)31(17)35(34)59)56-55-25-16-22(82(63,64)65)7-10-28(25)85(72,73)74/h2-16,37,59H,44H2,1H3,(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H2,46,47,51,53)(H2,45,48,49,50,52)/b56-55+,57-54+.
What are the key properties of 5-amino-3-[[5-[[2-chloro-6-[3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-sulfoanilino]-1-methyl-2H-1,3,5-triazin-4-yl]amino]-2-sulfophenyl]diazenyl]-6-[(2,5-disulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?
5-amino-3-[[5-[[2-chloro-6-[3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-sulfoanilino]-1-methyl-2H-1,3,5-triazin-4-yl]amino]-2-sulfophenyl]diazenyl]-6-[(2,5-disulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 1383.17 g/mol, XLogP of 5.71, 17 rotatable bonds, 13 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[[5-[[2-chloro-6-[3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-sulfoanilino]-1-methyl-2H-1,3,5-triazin-4-yl]amino]-2-sulfophenyl]diazenyl]-6-[(2,5-disulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 137446989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).