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

C31H28ClI2N11Na4O18S6 — CID 161415390

IUPACtetrasodium;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
SMILESNc1c(/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/c1ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc1.[2H]I([2H])I.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C31H30ClN11O18S6.H2I2.4Na/c32-29-37-30(35-17-1-6-20(7-2-17)62(44,45)13-11-60-66(54,55)56)39-31(38-29)36-19-5-10-24(64(48,49)50)22(15-19)41-42-23-16-25(65(51,52)53)27(34)28(26(23)33)43-40-18-3-8-21(9-4-18)63(46,47)14-12-61-67(57,58)59;1-2;;;;/h1-10,15-16H,11-14,33-34H2,(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H2,35,36,37,38,39);1H2;;;;/q;;4*+1/p-4/b42-41+,43-40+;;;;;/i;1D2;;;;
InChIKeyVWACJGIGZPJSPF-SGUSQIFUSA-J
MW1418.26 g/mol
LogP-8.43
Rot. Bonds20

About 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

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 (PubChem CID 161415390) has the molecular formula C31H28ClI2N11Na4O18S6 and a molecular weight of 1418.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametetrasodium;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
PubChem CID161415390
Molecular FormulaC31H28ClI2N11Na4O18S6
Molecular Weight1418.26 g/mol
Exact Mass1416.74
IUPAC Nametetrasodium;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
SMILESNc1c(/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/c1ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc1.[2H]I([2H])I.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C31H30ClN11O18S6.H2I2.4Na/c32-29-37-30(35-17-1-6-20(7-2-17)62(44,45)13-11-60-66(54,55)56)39-31(38-29)36-19-5-10-24(64(48,49)50)22(15-19)41-42-23-16-25(65(51,52)53)27(34)28(26(23)33)43-40-18-3-8-21(9-4-18)63(46,47)14-12-61-67(57,58)59;1-2;;;;/h1-10,15-16H,11-14,33-34H2,(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H2,35,36,37,38,39);1H2;;;;/q;;4*+1/p-4/b42-41+,43-40+;;;;;/i;1D2;;;;
InChIKeyVWACJGIGZPJSPF-SGUSQIFUSA-J
XLogP-8.43
TPSA479.75 Ų
H-Bond Donors4
H-Bond Acceptors29
Rotatable Bonds20
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001418.26
LogP ≤ 5-8.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1029

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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

CID 158524929
CID 158524929
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
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
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
tetrasodium;7-[[4-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-(methoxymethylamino)phenyl]diazenyl]naphthalene-1,3,5-trisulfonate
CID 102274108
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
trisodium;2,4-diamino-5-[[3-[[3-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate;methane
CID 159130918
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
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
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-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-methyl-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
CID 89159828
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is 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/c1ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc1.[2H]I([2H])I.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of 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?
The InChIKey is VWACJGIGZPJSPF-SGUSQIFUSA-J. The full InChI is InChI=1S/C31H30ClN11O18S6.H2I2.4Na/c32-29-37-30(35-17-1-6-20(7-2-17)62(44,45)13-11-60-66(54,55)56)39-31(38-29)36-19-5-10-24(64(48,49)50)22(15-19)41-42-23-16-25(65(51,52)53)27(34)28(26(23)33)43-40-18-3-8-21(9-4-18)63(46,47)14-12-61-67(57,58)59;1-2;;;;/h1-10,15-16H,11-14,33-34H2,(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H2,35,36,37,38,39);1H2;;;;/q;;4*+1/p-4/b42-41+,43-40+;;;;;/i;1D2;;;;.
What are the key properties of 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?
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 has a molecular weight of 1418.26 g/mol, XLogP of -8.43, 20 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161415390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).