hexasodium;2,4-diamino-5-[[5-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-3-[[2-oxidoperoxysulfanyl-5-[[4-(3-oxidoperoxysulfanylanilino)-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonate;methane

C45H36ClN17Na6O21S7 — CID 157082296

IUPAChexasodium;2,4-diamino-5-[[5-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-3-[[2-oxidoperoxysulfanyl-5-[[4-(3-oxidoperoxysulfanylanilino)-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonate;methane
SMILESC.Nc1c(/N=N/c2cc(Nc3nc(Cl)nc(Nc4ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc4)n3)ccc2S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c1/N=N/c1cc(Nc2nc(Nc3cccc(SOO[O-])c3)nc(Nc3cccc(S(=O)(=O)[O-])c3)n2)ccc1SOO[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C44H38ClN17O21S7.CH4.6Na/c45-39-53-40(48-22-7-11-28(12-8-22)86(65,66)16-15-79-90(76,77)78)55-41(54-39)51-26-10-14-34(88(70,71)72)31(20-26)60-61-32-21-35(89(73,74)75)37(47)38(36(32)46)62-59-30-19-25(9-13-33(30)85-83-81-64)52-44-57-42(49-23-3-1-5-27(17-23)84-82-80-63)56-43(58-44)50-24-4-2-6-29(18-24)87(67,68)69;;;;;;;/h1-14,17-21,63-64H,15-16,46-47H2,(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H2,48,51,53,54,55)(H3,49,50,52,56,57,58);1H4;;;;;;/q;;6*+1/p-6/b61-60+,62-59+;;;;;;;
InChIKeyADROSKGYJZOFCY-LPFFRMHJSA-H
MW1548.74 g/mol
LogP-12.49
Rot. Bonds28

About hexasodium;2,4-diamino-5-[[5-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-3-[[2-oxidoperoxysulfanyl-5-[[4-(3-oxidoperoxysulfanylanilino)-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonate;methane

hexasodium;2,4-diamino-5-[[5-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-3-[[2-oxidoperoxysulfanyl-5-[[4-(3-oxidoperoxysulfanylanilino)-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonate;methane (PubChem CID 157082296) has the molecular formula C45H36ClN17Na6O21S7 and a molecular weight of 1548.74 g/mol. Its IUPAC name is hexasodium;2,4-diamino-5-[[5-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-3-[[2-oxidoperoxysulfanyl-5-[[4-(3-oxidoperoxysulfanylanilino)-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonate;methane.

Molecular Properties

Compound Namehexasodium;2,4-diamino-5-[[5-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-3-[[2-oxidoperoxysulfanyl-5-[[4-(3-oxidoperoxysulfanylanilino)-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonate;methane
PubChem CID157082296
Molecular FormulaC45H36ClN17Na6O21S7
Molecular Weight1548.74 g/mol
Exact Mass1546.94
IUPAC Namehexasodium;2,4-diamino-5-[[5-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-3-[[2-oxidoperoxysulfanyl-5-[[4-(3-oxidoperoxysulfanylanilino)-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonate;methane
SMILESC.Nc1c(/N=N/c2cc(Nc3nc(Cl)nc(Nc4ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc4)n3)ccc2S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c1/N=N/c1cc(Nc2nc(Nc3cccc(SOO[O-])c3)nc(Nc3cccc(S(=O)(=O)[O-])c3)n2)ccc1SOO[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C44H38ClN17O21S7.CH4.6Na/c45-39-53-40(48-22-7-11-28(12-8-22)86(65,66)16-15-79-90(76,77)78)55-41(54-39)51-26-10-14-34(88(70,71)72)31(20-26)60-61-32-21-35(89(73,74)75)37(47)38(36(32)46)62-59-30-19-25(9-13-33(30)85-83-81-64)52-44-57-42(49-23-3-1-5-27(17-23)84-82-80-63)56-43(58-44)50-24-4-2-6-29(18-24)87(67,68)69;;;;;;;/h1-14,17-21,63-64H,15-16,46-47H2,(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H2,48,51,53,54,55)(H3,49,50,52,56,57,58);1H4;;;;;;/q;;6*+1/p-6/b61-60+,62-59+;;;;;;;
InChIKeyADROSKGYJZOFCY-LPFFRMHJSA-H
XLogP-12.49
TPSA594.18 Ų
H-Bond Donors7
H-Bond Acceptors40
Rotatable Bonds28
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001548.74
LogP ≤ 5-12.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1040

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze hexasodium;2,4-diamino-5-[[5-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-3-[[2-oxidoperoxysulfanyl-5-[[4-(3-oxidoperoxysulfanylanilino)-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonate;methane with MolForge

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Related Compounds

pentasodium;2,4-diamino-3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-oxidoperoxysulfanylphenyl]diazenyl]-5-[[2-sulfonato-5-[[4-(3-sulfonatoanilino)-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonate
CID 21028796
tetrasodium;2,4-diamino-5-[[5-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate;dideuterio(iodo)-λ3-iodane
CID 161415390
tetrasodium;2,4-diamino-3-[[5-[[4-fluoro-6-(2-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]diazenyl]-5-[(2-sulfonatophenyl)diazenyl]benzenesulfonate;methane
CID 161040850
tetrasodium;3-amino-4-[[5-[[4-(4-carbamoylpyridin-1-ium-1-yl)-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate;chloride
CID 157059586
3-amino-4-[[5-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 23399330
CID 158524929
CID 158524929
tetrasodium;5-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-3-[[3-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 101371149
2-amino-6-[[5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid
CID 135470494
trisodium;2,4-diamino-5-[[3-[[3-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate;methane
CID 159130918
2,4-diamino-3-[[5-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]benzenesulfonic acid
CID 21028751
tetrasodium;2,4-diamino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)-2-sulfonatophenyl]diazenyl]-3-[[3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]benzenesulfonate
CID 21028762
1-amino-4-[[2-sulfo-5-[[4-(3-sulfoanilino)-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 23399267

Frequently Asked Questions

What is the IUPAC name of hexasodium;2,4-diamino-5-[[5-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-3-[[2-oxidoperoxysulfanyl-5-[[4-(3-oxidoperoxysulfanylanilino)-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonate;methane?
The IUPAC name of hexasodium;2,4-diamino-5-[[5-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-3-[[2-oxidoperoxysulfanyl-5-[[4-(3-oxidoperoxysulfanylanilino)-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonate;methane (CID 157082296) is hexasodium;2,4-diamino-5-[[5-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-3-[[2-oxidoperoxysulfanyl-5-[[4-(3-oxidoperoxysulfanylanilino)-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonate;methane.
What is the SMILES notation for hexasodium;2,4-diamino-5-[[5-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-3-[[2-oxidoperoxysulfanyl-5-[[4-(3-oxidoperoxysulfanylanilino)-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonate;methane?
The canonical SMILES for hexasodium;2,4-diamino-5-[[5-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-3-[[2-oxidoperoxysulfanyl-5-[[4-(3-oxidoperoxysulfanylanilino)-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonate;methane is C.Nc1c(/N=N/c2cc(Nc3nc(Cl)nc(Nc4ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc4)n3)ccc2S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c1/N=N/c1cc(Nc2nc(Nc3cccc(SOO[O-])c3)nc(Nc3cccc(S(=O)(=O)[O-])c3)n2)ccc1SOO[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of hexasodium;2,4-diamino-5-[[5-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-3-[[2-oxidoperoxysulfanyl-5-[[4-(3-oxidoperoxysulfanylanilino)-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonate;methane?
The InChIKey is ADROSKGYJZOFCY-LPFFRMHJSA-H. The full InChI is InChI=1S/C44H38ClN17O21S7.CH4.6Na/c45-39-53-40(48-22-7-11-28(12-8-22)86(65,66)16-15-79-90(76,77)78)55-41(54-39)51-26-10-14-34(88(70,71)72)31(20-26)60-61-32-21-35(89(73,74)75)37(47)38(36(32)46)62-59-30-19-25(9-13-33(30)85-83-81-64)52-44-57-42(49-23-3-1-5-27(17-23)84-82-80-63)56-43(58-44)50-24-4-2-6-29(18-24)87(67,68)69;;;;;;;/h1-14,17-21,63-64H,15-16,46-47H2,(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H2,48,51,53,54,55)(H3,49,50,52,56,57,58);1H4;;;;;;/q;;6*+1/p-6/b61-60+,62-59+;;;;;;;.
What are the key properties of hexasodium;2,4-diamino-5-[[5-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-3-[[2-oxidoperoxysulfanyl-5-[[4-(3-oxidoperoxysulfanylanilino)-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonate;methane?
hexasodium;2,4-diamino-5-[[5-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-3-[[2-oxidoperoxysulfanyl-5-[[4-(3-oxidoperoxysulfanylanilino)-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonate;methane has a molecular weight of 1548.74 g/mol, XLogP of -12.49, 28 rotatable bonds, 7 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for hexasodium;2,4-diamino-5-[[5-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-3-[[2-oxidoperoxysulfanyl-5-[[4-(3-oxidoperoxysulfanylanilino)-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonate;methane is sourced from PubChem (CID 157082296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).