5-[[4-[[7-[[5-(2-bromoprop-2-enoylamino)-2-sulfophenyl]diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-3-[[5-[[4-chloro-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid

C44H34BrCl2N15O24S7 — CID 163786668

IUPAC5-[[4-[[7-[[5-(2-bromoprop-2-enoylamino)-2-sulfophenyl]diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-3-[[5-[[4-chloro-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
SMILESC=C(Br)C(=O)Nc1ccc(S(=O)(=O)O)c(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(Nc4nc(Cl)nc(Nc5cc(S(=O)(=O)O)cc6cc(S(=O)(=O)O)c(/N=N/c7cc(Nc8nc(Cl)nc(N(C)CCS(=O)(=O)O)n8)ccc7S(=O)(=O)O)c(O)c56)n4)c3c2O)c1
InChIInChI=1S/C44H34BrCl2N15O24S7/c1-17(45)38(65)48-20-3-5-28(90(75,76)77)24(13-20)58-60-34-30(92(81,82)83)11-18-9-22(88(69,70)71)15-26(32(18)36(34)63)50-42-52-39(46)53-43(56-42)51-27-16-23(89(72,73)74)10-19-12-31(93(84,85)86)35(37(64)33(19)27)61-59-25-14-21(4-6-29(25)91(78,79)80)49-41-54-40(47)55-44(57-41)62(2)7-8-87(66,67)68/h3-6,9-16,63-64H,1,7-8H2,2H3,(H,48,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H,49,54,55,57)(H2,50,51,52,53,56)/b60-58+,61-59+
InChIKeyMTDRPXWJIWPVMA-JEAZKISVSA-N
MW1532.12 g/mol
LogP6.79
Rot. Bonds22

About 5-[[4-[[7-[[5-(2-bromoprop-2-enoylamino)-2-sulfophenyl]diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-3-[[5-[[4-chloro-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid

5-[[4-[[7-[[5-(2-bromoprop-2-enoylamino)-2-sulfophenyl]diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-3-[[5-[[4-chloro-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 163786668) has the molecular formula C44H34BrCl2N15O24S7 and a molecular weight of 1532.12 g/mol. Its IUPAC name is 5-[[4-[[7-[[5-(2-bromoprop-2-enoylamino)-2-sulfophenyl]diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-3-[[5-[[4-chloro-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name5-[[4-[[7-[[5-(2-bromoprop-2-enoylamino)-2-sulfophenyl]diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-3-[[5-[[4-chloro-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
PubChem CID163786668
Molecular FormulaC44H34BrCl2N15O24S7
Molecular Weight1532.12 g/mol
Exact Mass1528.85
IUPAC Name5-[[4-[[7-[[5-(2-bromoprop-2-enoylamino)-2-sulfophenyl]diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-3-[[5-[[4-chloro-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
SMILESC=C(Br)C(=O)Nc1ccc(S(=O)(=O)O)c(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(Nc4nc(Cl)nc(Nc5cc(S(=O)(=O)O)cc6cc(S(=O)(=O)O)c(/N=N/c7cc(Nc8nc(Cl)nc(N(C)CCS(=O)(=O)O)n8)ccc7S(=O)(=O)O)c(O)c56)n4)c3c2O)c1
InChIInChI=1S/C44H34BrCl2N15O24S7/c1-17(45)38(65)48-20-3-5-28(90(75,76)77)24(13-20)58-60-34-30(92(81,82)83)11-18-9-22(88(69,70)71)15-26(32(18)36(34)63)50-42-52-39(46)53-43(56-42)51-27-16-23(89(72,73)74)10-19-12-31(93(84,85)86)35(37(64)33(19)27)61-59-25-14-21(4-6-29(25)91(78,79)80)49-41-54-40(47)55-44(57-41)62(2)7-8-87(66,67)68/h3-6,9-16,63-64H,1,7-8H2,2H3,(H,48,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H,49,54,55,57)(H2,50,51,52,53,56)/b60-58+,61-59+
InChIKeyMTDRPXWJIWPVMA-JEAZKISVSA-N
XLogP6.79
TPSA616.26 Ų
H-Bond Donors13
H-Bond Acceptors31
Rotatable Bonds22
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001532.12
LogP ≤ 56.79
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[7-[[5-(2-bromoprop-2-enoylamino)-2-sulfophenyl]diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-3-[[5-[[4-chloro-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?
The IUPAC name of 5-[[4-[[7-[[5-(2-bromoprop-2-enoylamino)-2-sulfophenyl]diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-3-[[5-[[4-chloro-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid (CID 163786668) is 5-[[4-[[7-[[5-(2-bromoprop-2-enoylamino)-2-sulfophenyl]diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-3-[[5-[[4-chloro-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid.
What is the SMILES notation for 5-[[4-[[7-[[5-(2-bromoprop-2-enoylamino)-2-sulfophenyl]diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-3-[[5-[[4-chloro-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?
The canonical SMILES for 5-[[4-[[7-[[5-(2-bromoprop-2-enoylamino)-2-sulfophenyl]diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-3-[[5-[[4-chloro-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid is C=C(Br)C(=O)Nc1ccc(S(=O)(=O)O)c(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(Nc4nc(Cl)nc(Nc5cc(S(=O)(=O)O)cc6cc(S(=O)(=O)O)c(/N=N/c7cc(Nc8nc(Cl)nc(N(C)CCS(=O)(=O)O)n8)ccc7S(=O)(=O)O)c(O)c56)n4)c3c2O)c1.
What is the InChIKey of 5-[[4-[[7-[[5-(2-bromoprop-2-enoylamino)-2-sulfophenyl]diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-3-[[5-[[4-chloro-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?
The InChIKey is MTDRPXWJIWPVMA-JEAZKISVSA-N. The full InChI is InChI=1S/C44H34BrCl2N15O24S7/c1-17(45)38(65)48-20-3-5-28(90(75,76)77)24(13-20)58-60-34-30(92(81,82)83)11-18-9-22(88(69,70)71)15-26(32(18)36(34)63)50-42-52-39(46)53-43(56-42)51-27-16-23(89(72,73)74)10-19-12-31(93(84,85)86)35(37(64)33(19)27)61-59-25-14-21(4-6-29(25)91(78,79)80)49-41-54-40(47)55-44(57-41)62(2)7-8-87(66,67)68/h3-6,9-16,63-64H,1,7-8H2,2H3,(H,48,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H,49,54,55,57)(H2,50,51,52,53,56)/b60-58+,61-59+.
What are the key properties of 5-[[4-[[7-[[5-(2-bromoprop-2-enoylamino)-2-sulfophenyl]diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-3-[[5-[[4-chloro-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?
5-[[4-[[7-[[5-(2-bromoprop-2-enoylamino)-2-sulfophenyl]diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-3-[[5-[[4-chloro-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 1532.12 g/mol, XLogP of 6.79, 22 rotatable bonds, 13 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[7-[[5-(2-bromoprop-2-enoylamino)-2-sulfophenyl]diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-3-[[5-[[4-chloro-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 163786668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).