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

C44H48N12Na4O16S4 — CID 136825123

IUPACtetrasodium;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
SMILESCC(O)CN(CC(C)O)c1nc(Nc2ccc(S(=O)(=O)[O-])cc2)n/c(=N\c2ccc(/C=C/c3ccc(/N=c4\nc(Nc5ccc(S(=O)(=O)[O-])cc5)nc(N(CC(C)O)CC(C)O)[nH]4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)[nH]1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C44H52N12O16S4.4Na/c1-25(57)21-55(22-26(2)58)43-51-39(45-31-11-15-35(16-12-31)73(61,62)63)49-41(53-43)47-33-9-7-29(37(19-33)75(67,68)69)5-6-30-8-10-34(20-38(30)76(70,71)72)48-42-50-40(46-32-13-17-36(18-14-32)74(64,65)66)52-44(54-42)56(23-27(3)59)24-28(4)60;;;;/h5-20,25-28,57-60H,21-24H2,1-4H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H2,45,47,49,51,53)(H2,46,48,50,52,54);;;;/q;4*+1/p-4/b6-5+;;;;
InChIKeyNTHKAJBKFNFLHL-WPYDVODASA-J
MW1221.16 g/mol
LogP-11.19
Rot. Bonds22

About 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

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 (PubChem CID 136825123) has the molecular formula C44H48N12Na4O16S4 and a molecular weight of 1221.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametetrasodium;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
PubChem CID136825123
Molecular FormulaC44H48N12Na4O16S4
Molecular Weight1221.16 g/mol
Exact Mass1220.18
IUPAC Nametetrasodium;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
SMILESCC(O)CN(CC(C)O)c1nc(Nc2ccc(S(=O)(=O)[O-])cc2)n/c(=N\c2ccc(/C=C/c3ccc(/N=c4\nc(Nc5ccc(S(=O)(=O)[O-])cc5)nc(N(CC(C)O)CC(C)O)[nH]4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)[nH]1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C44H52N12O16S4.4Na/c1-25(57)21-55(22-26(2)58)43-51-39(45-31-11-15-35(16-12-31)73(61,62)63)49-41(53-43)47-33-9-7-29(37(19-33)75(67,68)69)5-6-30-8-10-34(20-38(30)76(70,71)72)48-42-50-40(46-32-13-17-36(18-14-32)74(64,65)66)52-44(54-42)56(23-27(3)59)24-28(4)60;;;;/h5-20,25-28,57-60H,21-24H2,1-4H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H2,45,47,49,51,53)(H2,46,48,50,52,54);;;;/q;4*+1/p-4/b6-5+;;;;
InChIKeyNTHKAJBKFNFLHL-WPYDVODASA-J
XLogP-11.19
TPSA448.12 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds22
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001221.16
LogP ≤ 5-11.19
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

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-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(O)CN(CC(C)O)c1nc(Nc2ccc(S(=O)(=O)[O-])cc2)n/c(=N\c2ccc(/C=C/c3ccc(/N=c4\nc(Nc5ccc(S(=O)(=O)[O-])cc5)nc(N(CC(C)O)CC(C)O)[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-[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?
The InChIKey is NTHKAJBKFNFLHL-WPYDVODASA-J. The full InChI is InChI=1S/C44H52N12O16S4.4Na/c1-25(57)21-55(22-26(2)58)43-51-39(45-31-11-15-35(16-12-31)73(61,62)63)49-41(53-43)47-33-9-7-29(37(19-33)75(67,68)69)5-6-30-8-10-34(20-38(30)76(70,71)72)48-42-50-40(46-32-13-17-36(18-14-32)74(64,65)66)52-44(54-42)56(23-27(3)59)24-28(4)60;;;;/h5-20,25-28,57-60H,21-24H2,1-4H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H2,45,47,49,51,53)(H2,46,48,50,52,54);;;;/q;4*+1/p-4/b6-5+;;;;.
What are the key properties of 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?
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 has a molecular weight of 1221.16 g/mol, XLogP of -11.19, 22 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136825123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).