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

C49H41ClN16O22S7 — CID 177460697

IUPAC5-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
SMILESCc1cc(S(=O)(=O)O)ccc1Nc1nc(Cl)nc(Nc2ccc(S(=O)(=O)O)c(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5cc(Nc6nc(Nc7ccc(S(=O)(=O)O)cc7C)nc(Nc7ccc(S(=O)(=O)O)cc7C)n6)ccc5S(=O)(=O)O)c(O)c4c3N)c2)n1
InChIInChI=1S/C49H41ClN16O22S7/c1-21-14-27(89(68,69)70)6-9-30(21)54-47-58-44(50)57-45(59-47)52-25-4-12-35(92(77,78)79)33(19-25)63-65-41-37(94(83,84)85)17-24-18-38(95(86,87)88)42(43(67)39(24)40(41)51)66-64-34-20-26(5-13-36(34)93(80,81)82)53-46-60-48(55-31-10-7-28(15-22(31)2)90(71,72)73)62-49(61-46)56-32-11-8-29(16-23(32)3)91(74,75)76/h4-20,67H,51H2,1-3H3,(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H2,52,54,57,58,59)(H3,53,55,56,60,61,62)/b65-63+,66-64+
InChIKeyLYRNGWHOVNTTMX-QSPQIQFQSA-N
MW1465.88 g/mol
LogP8.35
Rot. Bonds21

About 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

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 (PubChem CID 177460697) has the molecular formula C49H41ClN16O22S7 and a molecular weight of 1465.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID177460697
Molecular FormulaC49H41ClN16O22S7
Molecular Weight1465.88 g/mol
Exact Mass1464.03
IUPAC Name5-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
SMILESCc1cc(S(=O)(=O)O)ccc1Nc1nc(Cl)nc(Nc2ccc(S(=O)(=O)O)c(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5cc(Nc6nc(Nc7ccc(S(=O)(=O)O)cc7C)nc(Nc7ccc(S(=O)(=O)O)cc7C)n6)ccc5S(=O)(=O)O)c(O)c4c3N)c2)n1
InChIInChI=1S/C49H41ClN16O22S7/c1-21-14-27(89(68,69)70)6-9-30(21)54-47-58-44(50)57-45(59-47)52-25-4-12-35(92(77,78)79)33(19-25)63-65-41-37(94(83,84)85)17-24-18-38(95(86,87)88)42(43(67)39(24)40(41)51)66-64-34-20-26(5-13-36(34)93(80,81)82)53-46-60-48(55-31-10-7-28(15-22(31)2)90(71,72)73)62-49(61-46)56-32-11-8-29(16-23(32)3)91(74,75)76/h4-20,67H,51H2,1-3H3,(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H2,52,54,57,58,59)(H3,53,55,56,60,61,62)/b65-63+,66-64+
InChIKeyLYRNGWHOVNTTMX-QSPQIQFQSA-N
XLogP8.35
TPSA613.77 Ų
H-Bond Donors14
H-Bond Acceptors31
Rotatable Bonds21
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001465.88
LogP ≤ 58.35
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1031

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 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 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
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-(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
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
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
2-amino-4-[[4-chloro-6-(2-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 89226276
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
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
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
CID 170842432
CID 170842432
tetrasodium;5-amino-3-[[5-[[4-chloro-6-(3-chloro-4-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-4-hydroxy-6-[[2-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 139596767

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(S(=O)(=O)O)ccc1Nc1nc(Cl)nc(Nc2ccc(S(=O)(=O)O)c(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5cc(Nc6nc(Nc7ccc(S(=O)(=O)O)cc7C)nc(Nc7ccc(S(=O)(=O)O)cc7C)n6)ccc5S(=O)(=O)O)c(O)c4c3N)c2)n1.
What is the InChIKey of 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?
The InChIKey is LYRNGWHOVNTTMX-QSPQIQFQSA-N. The full InChI is InChI=1S/C49H41ClN16O22S7/c1-21-14-27(89(68,69)70)6-9-30(21)54-47-58-44(50)57-45(59-47)52-25-4-12-35(92(77,78)79)33(19-25)63-65-41-37(94(83,84)85)17-24-18-38(95(86,87)88)42(43(67)39(24)40(41)51)66-64-34-20-26(5-13-36(34)93(80,81)82)53-46-60-48(55-31-10-7-28(15-22(31)2)90(71,72)73)62-49(61-46)56-32-11-8-29(16-23(32)3)91(74,75)76/h4-20,67H,51H2,1-3H3,(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H2,52,54,57,58,59)(H3,53,55,56,60,61,62)/b65-63+,66-64+.
What are the key properties of 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?
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 has a molecular weight of 1465.88 g/mol, XLogP of 8.35, 21 rotatable bonds, 14 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177460697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).