trisodium;2-[[6-[4-[5-amino-4-cyano-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]anilino]-4-(2-sulfonatoethylimino)-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonate

C29H20N11Na3O9S4 — CID 136669227

IUPACtrisodium;2-[[6-[4-[5-amino-4-cyano-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]anilino]-4-(2-sulfonatoethylimino)-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonate
SMILESN#Cc1ccccc1/N=N/c1sc(N)c(C#N)c1-c1ccc(Nc2n/c(=N\CCS(=O)(=O)[O-])[nH]/c(=N\c3cc(S(=O)(=O)[O-])ccc3S(=O)(=O)[O-])[nH]2)cc1.[Na+].[Na+].[Na+]
InChIInChI=1S/C29H23N11O9S4.3Na/c30-14-17-3-1-2-4-21(17)39-40-26-24(20(15-31)25(32)50-26)16-5-7-18(8-6-16)34-28-36-27(33-11-12-51(41,42)43)37-29(38-28)35-22-13-19(52(44,45)46)9-10-23(22)53(47,48)49;;;/h1-10,13H,11-12,32H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H3,33,34,35,36,37,38);;;/q;3*+1/p-3/b40-39+;;;
InChIKeyPJGUWLZJBVHXBU-HVOXWGSBSA-K
MW863.78 g/mol
LogP-6.55
Rot. Bonds11

About trisodium;2-[[6-[4-[5-amino-4-cyano-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]anilino]-4-(2-sulfonatoethylimino)-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonate

trisodium;2-[[6-[4-[5-amino-4-cyano-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]anilino]-4-(2-sulfonatoethylimino)-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonate (PubChem CID 136669227) has the molecular formula C29H20N11Na3O9S4 and a molecular weight of 863.78 g/mol. Its IUPAC name is trisodium;2-[[6-[4-[5-amino-4-cyano-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]anilino]-4-(2-sulfonatoethylimino)-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonate.

Molecular Properties

Compound Nametrisodium;2-[[6-[4-[5-amino-4-cyano-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]anilino]-4-(2-sulfonatoethylimino)-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonate
PubChem CID136669227
Molecular FormulaC29H20N11Na3O9S4
Molecular Weight863.78 g/mol
Exact Mass863.00
IUPAC Nametrisodium;2-[[6-[4-[5-amino-4-cyano-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]anilino]-4-(2-sulfonatoethylimino)-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonate
SMILESN#Cc1ccccc1/N=N/c1sc(N)c(C#N)c1-c1ccc(Nc2n/c(=N\CCS(=O)(=O)[O-])[nH]/c(=N\c3cc(S(=O)(=O)[O-])ccc3S(=O)(=O)[O-])[nH]2)cc1.[Na+].[Na+].[Na+]
InChIInChI=1S/C29H23N11O9S4.3Na/c30-14-17-3-1-2-4-21(17)39-40-26-24(20(15-31)25(32)50-26)16-5-7-18(8-6-16)34-28-36-27(33-11-12-51(41,42)43)37-29(38-28)35-22-13-19(52(44,45)46)9-10-23(22)53(47,48)49;;;/h1-10,13H,11-12,32H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H3,33,34,35,36,37,38);;;/q;3*+1/p-3/b40-39+;;;
InChIKeyPJGUWLZJBVHXBU-HVOXWGSBSA-K
XLogP-6.55
TPSA351.14 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.78
LogP ≤ 5-6.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze trisodium;2-[[6-[4-[5-amino-4-cyano-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]anilino]-4-(2-sulfonatoethylimino)-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonate with MolForge

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Related Compounds

tetrasodium;2-[[4-[3-(2-hydroxyethylsulfonyl)phenyl]imino-6-[3-methyl-4-[[7-sulfonato-4-[(2-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]anilino]-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonate
CID 137271540
[3-[3-[5-amino-4-cyano-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]anilino]-3-oxopropyl] formate
CID 136501370
dimethyl 2-[[4-[4-[4-cyano-5-[[5-cyano-2,6-bis(4-methoxysulfonylanilino)-4-methyl-3-pyridinyl]diazenyl]-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]anilino]-6-(3-methoxysulfonylpropyl)-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonate
CID 159121426
3-[[5-amino-3-[4-(benzylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
CID 136501380
[4-[[4-[4-cyano-5-[[5-cyano-2,6-bis(4-methoxysulfonylanilino)-4-methyl-3-pyridinyl]diazenyl]-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]phenyl]carbamoyl]-3-(sulfomethyl)phenyl]methanesulfonic acid
CID 159674902
tetrasodium;3-[[3-(4-acetamidophenyl)-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfonatoanilino)-3-pyridinyl]diazenyl]thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonate
CID 140609317
octasodium;2-[[4-[4-[(E)-2-[4-[[2-(2,5-disulfonatophenyl)imino-6-[methyl(2-sulfonatoethyl)amino]-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]imino-6-[methyl(2-sulfonatoethyl)amino]-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonate
CID 136672197
3-[[5-amino-4-cyano-3-[4-(propanoylamino)phenyl]thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
CID 136501390
2-[[3-cyano-5-[(2-cyano-4-nitrophenyl)diazenyl]-4-phenylthiophen-2-yl]amino]ethyl methanesulfonate
CID 136680538
4-[[3-[[5-[(4-amino-2-methoxy-5-methylphenyl)diazenyl]-3-cyano-4-naphthalen-2-ylthiophen-2-yl]diazenyl]-5-cyano-4-methyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid
CID 143847805
trisodium;2-oxido-5-[[4-[[6-(8-oxido-3,6-disulfonaphthalen-1-yl)imino-4-phenylimino-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzoate
CID 170847339
CID 159398314
CID 159398314

Frequently Asked Questions

What is the IUPAC name of trisodium;2-[[6-[4-[5-amino-4-cyano-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]anilino]-4-(2-sulfonatoethylimino)-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonate?
The IUPAC name of trisodium;2-[[6-[4-[5-amino-4-cyano-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]anilino]-4-(2-sulfonatoethylimino)-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonate (CID 136669227) is trisodium;2-[[6-[4-[5-amino-4-cyano-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]anilino]-4-(2-sulfonatoethylimino)-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonate.
What is the SMILES notation for trisodium;2-[[6-[4-[5-amino-4-cyano-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]anilino]-4-(2-sulfonatoethylimino)-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonate?
The canonical SMILES for trisodium;2-[[6-[4-[5-amino-4-cyano-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]anilino]-4-(2-sulfonatoethylimino)-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonate is N#Cc1ccccc1/N=N/c1sc(N)c(C#N)c1-c1ccc(Nc2n/c(=N\CCS(=O)(=O)[O-])[nH]/c(=N\c3cc(S(=O)(=O)[O-])ccc3S(=O)(=O)[O-])[nH]2)cc1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2-[[6-[4-[5-amino-4-cyano-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]anilino]-4-(2-sulfonatoethylimino)-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonate?
The InChIKey is PJGUWLZJBVHXBU-HVOXWGSBSA-K. The full InChI is InChI=1S/C29H23N11O9S4.3Na/c30-14-17-3-1-2-4-21(17)39-40-26-24(20(15-31)25(32)50-26)16-5-7-18(8-6-16)34-28-36-27(33-11-12-51(41,42)43)37-29(38-28)35-22-13-19(52(44,45)46)9-10-23(22)53(47,48)49;;;/h1-10,13H,11-12,32H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H3,33,34,35,36,37,38);;;/q;3*+1/p-3/b40-39+;;;.
What are the key properties of trisodium;2-[[6-[4-[5-amino-4-cyano-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]anilino]-4-(2-sulfonatoethylimino)-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonate?
trisodium;2-[[6-[4-[5-amino-4-cyano-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]anilino]-4-(2-sulfonatoethylimino)-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonate has a molecular weight of 863.78 g/mol, XLogP of -6.55, 11 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-[[6-[4-[5-amino-4-cyano-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]anilino]-4-(2-sulfonatoethylimino)-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonate is sourced from PubChem (CID 136669227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).