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

C42H40N12Na4O14S2 — CID 136730986

IUPACtetrasodium;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
SMILESO=C([O-])c1cc(/N=c2\[nH]c(N(CCO)CCO)n/c(=N\c3cccc(S(=O)(=O)[O-])c3)[nH]2)ccc1/C=C/c1ccc(/N=c2\[nH]c(N(CCO)CCO)n/c(=N\c3cccc(S(=O)(=O)[O-])c3)[nH]2)cc1C(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C42H44N12O14S2.4Na/c55-17-13-53(14-18-56)41-49-37(43-27-3-1-5-31(21-27)69(63,64)65)47-39(51-41)45-29-11-9-25(33(23-29)35(59)60)7-8-26-10-12-30(24-34(26)36(61)62)46-40-48-38(50-42(52-40)54(15-19-57)16-20-58)44-28-4-2-6-32(22-28)70(66,67)68;;;;/h1-12,21-24,55-58H,13-20H2,(H,59,60)(H,61,62)(H,63,64,65)(H,66,67,68)(H2,43,45,47,49,51)(H2,44,46,48,50,52);;;;/q;4*+1/p-4/b8-7+;;;;
InChIKeyXFZXOCNVYVXYBR-YZNHWISSSA-J
MW1092.95 g/mol
LogP-14.98
Rot. Bonds20

About 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

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 (PubChem CID 136730986) has the molecular formula C42H40N12Na4O14S2 and a molecular weight of 1092.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametetrasodium;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
PubChem CID136730986
Molecular FormulaC42H40N12Na4O14S2
Molecular Weight1092.95 g/mol
Exact Mass1092.18
IUPAC Nametetrasodium;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
SMILESO=C([O-])c1cc(/N=c2\[nH]c(N(CCO)CCO)n/c(=N\c3cccc(S(=O)(=O)[O-])c3)[nH]2)ccc1/C=C/c1ccc(/N=c2\[nH]c(N(CCO)CCO)n/c(=N\c3cccc(S(=O)(=O)[O-])c3)[nH]2)cc1C(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C42H44N12O14S2.4Na/c55-17-13-53(14-18-56)41-49-37(43-27-3-1-5-31(21-27)69(63,64)65)47-39(51-41)45-29-11-9-25(33(23-29)35(59)60)7-8-26-10-12-30(24-34(26)36(61)62)46-40-48-38(50-42(52-40)54(15-19-57)16-20-58)44-28-4-2-6-32(22-28)70(66,67)68;;;;/h1-12,21-24,55-58H,13-20H2,(H,59,60)(H,61,62)(H,63,64,65)(H,66,67,68)(H2,43,45,47,49,51)(H2,44,46,48,50,52);;;;/q;4*+1/p-4/b8-7+;;;;
InChIKeyXFZXOCNVYVXYBR-YZNHWISSSA-J
XLogP-14.98
TPSA420.44 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001092.95
LogP ≤ 5-14.98
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C([O-])c1cc(/N=c2\[nH]c(N(CCO)CCO)n/c(=N\c3cccc(S(=O)(=O)[O-])c3)[nH]2)ccc1/C=C/c1ccc(/N=c2\[nH]c(N(CCO)CCO)n/c(=N\c3cccc(S(=O)(=O)[O-])c3)[nH]2)cc1C(=O)[O-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of 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?
The InChIKey is XFZXOCNVYVXYBR-YZNHWISSSA-J. The full InChI is InChI=1S/C42H44N12O14S2.4Na/c55-17-13-53(14-18-56)41-49-37(43-27-3-1-5-31(21-27)69(63,64)65)47-39(51-41)45-29-11-9-25(33(23-29)35(59)60)7-8-26-10-12-30(24-34(26)36(61)62)46-40-48-38(50-42(52-40)54(15-19-57)16-20-58)44-28-4-2-6-32(22-28)70(66,67)68;;;;/h1-12,21-24,55-58H,13-20H2,(H,59,60)(H,61,62)(H,63,64,65)(H,66,67,68)(H2,43,45,47,49,51)(H2,44,46,48,50,52);;;;/q;4*+1/p-4/b8-7+;;;;.
What are the key properties of 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?
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 has a molecular weight of 1092.95 g/mol, XLogP of -14.98, 20 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136730986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).