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

C40H44N14Na2O14S4 — CID 136918745

IUPACdisodium;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
SMILESNS(=O)(=O)c1ccc(Nc2nc(N(CCO)CCO)[nH]/c(=N/c3ccc(/C=C/c4ccc(/N=c5\nc(Nc6ccc(S(N)(=O)=O)cc6)nc(N(CCO)CCO)[nH]5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)n2)cc1.[Na+].[Na+]
InChIInChI=1S/C40H46N14O14S4.2Na/c41-69(59,60)31-11-7-27(8-12-31)43-35-47-37(51-39(49-35)53(15-19-55)16-20-56)45-29-5-3-25(33(23-29)71(63,64)65)1-2-26-4-6-30(24-34(26)72(66,67)68)46-38-48-36(50-40(52-38)54(17-21-57)18-22-58)44-28-9-13-32(14-10-28)70(42,61)62;;/h1-14,23-24,55-58H,15-22H2,(H2,41,59,60)(H2,42,61,62)(H,63,64,65)(H,66,67,68)(H2,43,45,47,49,51)(H2,44,46,48,50,52);;/q;2*+1/p-2/b2-1+;;
InChIKeyDGWHWVFMLNUDBP-SEPHDYHBSA-L
MW1119.12 g/mol
LogP-7.26
Rot. Bonds22

About 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

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 (PubChem CID 136918745) has the molecular formula C40H44N14Na2O14S4 and a molecular weight of 1119.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedisodium;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
PubChem CID136918745
Molecular FormulaC40H44N14Na2O14S4
Molecular Weight1119.12 g/mol
Exact Mass1118.18
IUPAC Namedisodium;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
SMILESNS(=O)(=O)c1ccc(Nc2nc(N(CCO)CCO)[nH]/c(=N/c3ccc(/C=C/c4ccc(/N=c5\nc(Nc6ccc(S(N)(=O)=O)cc6)nc(N(CCO)CCO)[nH]5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)n2)cc1.[Na+].[Na+]
InChIInChI=1S/C40H46N14O14S4.2Na/c41-69(59,60)31-11-7-27(8-12-31)43-35-47-37(51-39(49-35)53(15-19-55)16-20-56)45-29-5-3-25(33(23-29)71(63,64)65)1-2-26-4-6-30(24-34(26)72(66,67)68)46-38-48-36(50-40(52-38)54(17-21-57)18-22-58)44-28-9-13-32(14-10-28)70(42,61)62;;/h1-14,23-24,55-58H,15-22H2,(H2,41,59,60)(H2,42,61,62)(H,63,64,65)(H,66,67,68)(H2,43,45,47,49,51)(H2,44,46,48,50,52);;/q;2*+1/p-2/b2-1+;;
InChIKeyDGWHWVFMLNUDBP-SEPHDYHBSA-L
XLogP-7.26
TPSA454.04 Ų
H-Bond Donors10
H-Bond Acceptors24
Rotatable Bonds22
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001119.12
LogP ≤ 5-7.26
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NS(=O)(=O)c1ccc(Nc2nc(N(CCO)CCO)[nH]/c(=N/c3ccc(/C=C/c4ccc(/N=c5\nc(Nc6ccc(S(N)(=O)=O)cc6)nc(N(CCO)CCO)[nH]5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)n2)cc1.[Na+].[Na+].
What is the InChIKey of 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?
The InChIKey is DGWHWVFMLNUDBP-SEPHDYHBSA-L. The full InChI is InChI=1S/C40H46N14O14S4.2Na/c41-69(59,60)31-11-7-27(8-12-31)43-35-47-37(51-39(49-35)53(15-19-55)16-20-56)45-29-5-3-25(33(23-29)71(63,64)65)1-2-26-4-6-30(24-34(26)72(66,67)68)46-38-48-36(50-40(52-38)54(17-21-57)18-22-58)44-28-9-13-32(14-10-28)70(42,61)62;;/h1-14,23-24,55-58H,15-22H2,(H2,41,59,60)(H2,42,61,62)(H,63,64,65)(H,66,67,68)(H2,43,45,47,49,51)(H2,44,46,48,50,52);;/q;2*+1/p-2/b2-1+;;.
What are the key properties of 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?
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 has a molecular weight of 1119.12 g/mol, XLogP of -7.26, 22 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136918745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).