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

C38H32N12Na8O24S8 — CID 136672197

IUPACoctasodium;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
SMILESCN(CCS(=O)(=O)[O-])c1n/c(=N\c2ccc(/C=C/c3ccc(/N=c4\nc(N(C)CCS(=O)(=O)[O-])[nH]/c(=N\c5cc(S(=O)(=O)[O-])ccc5S(=O)(=O)[O-])[nH]4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)[nH]/c(=N/c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])[nH]1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C38H40N12O24S8.8Na/c1-49(13-15-75(51,52)53)37-45-33(43-35(47-37)41-27-19-25(77(57,58)59)9-11-29(27)79(63,64)65)39-23-7-5-21(31(17-23)81(69,70)71)3-4-22-6-8-24(18-32(22)82(72,73)74)40-34-44-36(48-38(46-34)50(2)14-16-76(54,55)56)42-28-20-26(78(60,61)62)10-12-30(28)80(66,67)68;;;;;;;;/h3-12,17-20H,13-16H2,1-2H3,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H2,39,41,43,45,47)(H2,40,42,44,46,48);;;;;;;;/q;8*+1/p-8/b4-3+;;;;;;;;
InChIKeyQKFZFDZDXRUPRK-FSEHQYEXSA-F
MW1481.19 g/mol
LogP-27.69
Rot. Bonds20

About 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

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 (PubChem CID 136672197) has the molecular formula C38H32N12Na8O24S8 and a molecular weight of 1481.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameoctasodium;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
PubChem CID136672197
Molecular FormulaC38H32N12Na8O24S8
Molecular Weight1481.19 g/mol
Exact Mass1479.86
IUPAC Nameoctasodium;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
SMILESCN(CCS(=O)(=O)[O-])c1n/c(=N\c2ccc(/C=C/c3ccc(/N=c4\nc(N(C)CCS(=O)(=O)[O-])[nH]/c(=N\c5cc(S(=O)(=O)[O-])ccc5S(=O)(=O)[O-])[nH]4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)[nH]/c(=N/c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])[nH]1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C38H40N12O24S8.8Na/c1-49(13-15-75(51,52)53)37-45-33(43-35(47-37)41-27-19-25(77(57,58)59)9-11-29(27)79(63,64)65)39-23-7-5-21(31(17-23)81(69,70)71)3-4-22-6-8-24(18-32(22)82(72,73)74)40-34-44-36(48-38(46-34)50(2)14-16-76(54,55)56)42-28-20-26(78(60,61)62)10-12-30(28)80(66,67)68;;;;;;;;/h3-12,17-20H,13-16H2,1-2H3,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H2,39,41,43,45,47)(H2,40,42,44,46,48);;;;;;;;/q;8*+1/p-8/b4-3+;;;;;;;;
InChIKeyQKFZFDZDXRUPRK-FSEHQYEXSA-F
XLogP-27.69
TPSA602.46 Ų
H-Bond Donors4
H-Bond Acceptors32
Rotatable Bonds20
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001481.19
LogP ≤ 5-27.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

hexasodium;2-[[6-[bis(2-hydroxyethyl)amino]-4-[4-[2-[4-[[6-[bis(2-hydroxyethyl)amino]-2-(2,5-disulfonatophenyl)imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonate
CID 170840172
tetrasodium;5-[[6-methoxy-4-(3-sulfonatophenyl)imino-1H-1,3,5-triazin-2-ylidene]amino]-2-[(E)-2-[4-[[6-methoxy-4-(3-sulfonatophenyl)imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 136830319
tetrasodium;5-[[6-[bis(2-hydroxypropyl)amino]-4-(4-sulfonatoanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-[(E)-2-[4-[[6-[bis(2-hydroxypropyl)amino]-4-(4-sulfonatoanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 136825123
disodium;5-[(6-methoxy-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-[2-[4-[(6-methoxy-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 170839383
tetrasodium;5-[[6-[bis(2-hydroxyethyl)amino]-4-(3-sulfonatophenyl)imino-1H-1,3,5-triazin-2-ylidene]amino]-2-[(E)-2-[4-[[6-[bis(2-hydroxyethyl)amino]-4-(3-sulfonatophenyl)imino-1H-1,3,5-triazin-2-ylidene]amino]-2-carboxylatophenyl]ethenyl]benzoate
CID 136730986
disodium;5-[[6-[bis(2-hydroxyethyl)amino]-4-(4-sulfamoylanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-[(E)-2-[4-[[6-[bis(2-hydroxyethyl)amino]-4-(4-sulfamoylanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 136918745
disodium;2-[(E)-2-[4-[(2,6-dimethoxy-1H-1,3,5-triazin-4-ylidene)amino]-2-sulfonatophenyl]ethenyl]-5-[(6-methoxy-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]benzenesulfonate
CID 136705234
2-[[6-chloro-4-[4-[(E)-2-[4-[[6-chloro-2-(2,5-disulfophenyl)imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonic acid
CID 136705251
tetrasodium;4-[[6-(3,5-ditert-butyl-4-oxidophenyl)imino-4-[4-[(E)-2-[4-[[2-(3,5-ditert-butyl-4-oxidophenyl)imino-6-(4-sulfonatoanilino)-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-yl]amino]benzenesulfonate
CID 136898686
hexasodium;2,5-dichloro-4-[4-[[5-[[6-chloro-2-[4-[2-[4-[[6-chloro-4-[3-[[1-(2,5-dichloro-4-sulfonatophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-sulfonatophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfonatophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate
CID 170840262
2-[[6-(4-chlorophenoxy)-4-[4-[(E)-2-[4-[[6-(4-chlorophenoxy)-2-(2,5-disulfophenyl)imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonic acid
CID 136699129
disodium;5-[(4-ethylimino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]-2-[2-[4-[(4-ethylimino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 170839729

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(CCS(=O)(=O)[O-])c1n/c(=N\c2ccc(/C=C/c3ccc(/N=c4\nc(N(C)CCS(=O)(=O)[O-])[nH]/c(=N\c5cc(S(=O)(=O)[O-])ccc5S(=O)(=O)[O-])[nH]4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)[nH]/c(=N/c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])[nH]1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of 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?
The InChIKey is QKFZFDZDXRUPRK-FSEHQYEXSA-F. The full InChI is InChI=1S/C38H40N12O24S8.8Na/c1-49(13-15-75(51,52)53)37-45-33(43-35(47-37)41-27-19-25(77(57,58)59)9-11-29(27)79(63,64)65)39-23-7-5-21(31(17-23)81(69,70)71)3-4-22-6-8-24(18-32(22)82(72,73)74)40-34-44-36(48-38(46-34)50(2)14-16-76(54,55)56)42-28-20-26(78(60,61)62)10-12-30(28)80(66,67)68;;;;;;;;/h3-12,17-20H,13-16H2,1-2H3,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H2,39,41,43,45,47)(H2,40,42,44,46,48);;;;;;;;/q;8*+1/p-8/b4-3+;;;;;;;;.
What are the key properties of 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?
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 has a molecular weight of 1481.19 g/mol, XLogP of -27.69, 20 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136672197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).