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

C34H26N10Na4O14S4 — CID 136830319

IUPACtetrasodium;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
SMILESCOc1n/c(=N\c2cccc(S(=O)(=O)[O-])c2)[nH]/c(=N\c2ccc(/C=C/c3ccc(/N=c4/[nH]c(OC)n/c(=N\c5cccc(S(=O)(=O)[O-])c5)[nH]4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)[nH]1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C34H30N10O14S4.4Na/c1-57-33-41-29(35-21-5-3-7-25(15-21)59(45,46)47)39-31(43-33)37-23-13-11-19(27(17-23)61(51,52)53)9-10-20-12-14-24(18-28(20)62(54,55)56)38-32-40-30(42-34(44-32)58-2)36-22-6-4-8-26(16-22)60(48,49)50;;;;/h3-18H,1-2H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H2,35,37,39,41,43)(H2,36,38,40,42,44);;;;/q;4*+1/p-4/b10-9+;;;;
InChIKeyZMFOWBKETMOHOM-GWIKJDHCSA-J
MW1018.87 g/mol
LogP-11.46
Rot. Bonds12

About 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

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 (PubChem CID 136830319) has the molecular formula C34H26N10Na4O14S4 and a molecular weight of 1018.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametetrasodium;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
PubChem CID136830319
Molecular FormulaC34H26N10Na4O14S4
Molecular Weight1018.87 g/mol
Exact Mass1018.01
IUPAC Nametetrasodium;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
SMILESCOc1n/c(=N\c2cccc(S(=O)(=O)[O-])c2)[nH]/c(=N\c2ccc(/C=C/c3ccc(/N=c4/[nH]c(OC)n/c(=N\c5cccc(S(=O)(=O)[O-])c5)[nH]4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)[nH]1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C34H30N10O14S4.4Na/c1-57-33-41-29(35-21-5-3-7-25(15-21)59(45,46)47)39-31(43-33)37-23-13-11-19(27(17-23)61(51,52)53)9-10-20-12-14-24(18-28(20)62(54,55)56)38-32-40-30(42-34(44-32)58-2)36-22-6-4-8-26(16-22)60(48,49)50;;;;/h3-18H,1-2H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H2,35,37,39,41,43)(H2,36,38,40,42,44);;;;/q;4*+1/p-4/b10-9+;;;;
InChIKeyZMFOWBKETMOHOM-GWIKJDHCSA-J
XLogP-11.46
TPSA385.64 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001018.87
LogP ≤ 5-11.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1n/c(=N\c2cccc(S(=O)(=O)[O-])c2)[nH]/c(=N\c2ccc(/C=C/c3ccc(/N=c4/[nH]c(OC)n/c(=N\c5cccc(S(=O)(=O)[O-])c5)[nH]4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)[nH]1.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of 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?
The InChIKey is ZMFOWBKETMOHOM-GWIKJDHCSA-J. The full InChI is InChI=1S/C34H30N10O14S4.4Na/c1-57-33-41-29(35-21-5-3-7-25(15-21)59(45,46)47)39-31(43-33)37-23-13-11-19(27(17-23)61(51,52)53)9-10-20-12-14-24(18-28(20)62(54,55)56)38-32-40-30(42-34(44-32)58-2)36-22-6-4-8-26(16-22)60(48,49)50;;;;/h3-18H,1-2H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H2,35,37,39,41,43)(H2,36,38,40,42,44);;;;/q;4*+1/p-4/b10-9+;;;;.
What are the key properties of 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?
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 has a molecular weight of 1018.87 g/mol, XLogP of -11.46, 12 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136830319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).