lithium;sodium;3-[[4-[[6-[bis(2-hydroxyethyl)amino]-4-[2-methoxy-4-[(3-sulfonatophenyl)diazenyl]phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-3-methoxyphenyl]diazenyl]benzenesulfonate

C33H32LiN10NaO10S2 — CID 137248479

IUPAClithium;sodium;3-[[4-[[6-[bis(2-hydroxyethyl)amino]-4-[2-methoxy-4-[(3-sulfonatophenyl)diazenyl]phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-3-methoxyphenyl]diazenyl]benzenesulfonate
SMILESCOc1cc(/N=N/c2cccc(S(=O)(=O)[O-])c2)ccc1/N=c1\nc(N(CCO)CCO)[nH]/c(=N\c2ccc(/N=N/c3cccc(S(=O)(=O)[O-])c3)cc2OC)[nH]1.[Li+].[Na+]
InChIInChI=1S/C33H34N10O10S2.Li.Na/c1-52-29-19-23(41-39-21-5-3-7-25(17-21)54(46,47)48)9-11-27(29)34-31-36-32(38-33(37-31)43(13-15-44)14-16-45)35-28-12-10-24(20-30(28)53-2)42-40-22-6-4-8-26(18-22)55(49,50)51;;/h3-12,17-20,44-45H,13-16H2,1-2H3,(H,46,47,48)(H,49,50,51)(H2,34,35,36,37,38);;/q;2*+1/p-2/b41-39+,42-40+;;
InChIKeyFSEQJBVDHZSCOY-KWQKICJSSA-L
MW822.74 g/mol
LogP-2.34
Rot. Bonds15

About lithium;sodium;3-[[4-[[6-[bis(2-hydroxyethyl)amino]-4-[2-methoxy-4-[(3-sulfonatophenyl)diazenyl]phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-3-methoxyphenyl]diazenyl]benzenesulfonate

lithium;sodium;3-[[4-[[6-[bis(2-hydroxyethyl)amino]-4-[2-methoxy-4-[(3-sulfonatophenyl)diazenyl]phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-3-methoxyphenyl]diazenyl]benzenesulfonate (PubChem CID 137248479) has the molecular formula C33H32LiN10NaO10S2 and a molecular weight of 822.74 g/mol. Its IUPAC name is lithium;sodium;3-[[4-[[6-[bis(2-hydroxyethyl)amino]-4-[2-methoxy-4-[(3-sulfonatophenyl)diazenyl]phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-3-methoxyphenyl]diazenyl]benzenesulfonate.

Molecular Properties

Compound Namelithium;sodium;3-[[4-[[6-[bis(2-hydroxyethyl)amino]-4-[2-methoxy-4-[(3-sulfonatophenyl)diazenyl]phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-3-methoxyphenyl]diazenyl]benzenesulfonate
PubChem CID137248479
Molecular FormulaC33H32LiN10NaO10S2
Molecular Weight822.74 g/mol
Exact Mass822.18
IUPAC Namelithium;sodium;3-[[4-[[6-[bis(2-hydroxyethyl)amino]-4-[2-methoxy-4-[(3-sulfonatophenyl)diazenyl]phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-3-methoxyphenyl]diazenyl]benzenesulfonate
SMILESCOc1cc(/N=N/c2cccc(S(=O)(=O)[O-])c2)ccc1/N=c1\nc(N(CCO)CCO)[nH]/c(=N\c2ccc(/N=N/c3cccc(S(=O)(=O)[O-])c3)cc2OC)[nH]1.[Li+].[Na+]
InChIInChI=1S/C33H34N10O10S2.Li.Na/c1-52-29-19-23(41-39-21-5-3-7-25(17-21)54(46,47)48)9-11-27(29)34-31-36-32(38-33(37-31)43(13-15-44)14-16-45)35-28-12-10-24(20-30(28)53-2)42-40-22-6-4-8-26(18-22)55(49,50)51;;/h3-12,17-20,44-45H,13-16H2,1-2H3,(H,46,47,48)(H,49,50,51)(H2,34,35,36,37,38);;/q;2*+1/p-2/b41-39+,42-40+;;
InChIKeyFSEQJBVDHZSCOY-KWQKICJSSA-L
XLogP-2.34
TPSA295.19 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.74
LogP ≤ 5-2.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze lithium;sodium;3-[[4-[[6-[bis(2-hydroxyethyl)amino]-4-[2-methoxy-4-[(3-sulfonatophenyl)diazenyl]phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-3-methoxyphenyl]diazenyl]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 lithium;sodium;3-[[4-[[6-[bis(2-hydroxyethyl)amino]-4-[2-methoxy-4-[(3-sulfonatophenyl)diazenyl]phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-3-methoxyphenyl]diazenyl]benzenesulfonate?
The IUPAC name of lithium;sodium;3-[[4-[[6-[bis(2-hydroxyethyl)amino]-4-[2-methoxy-4-[(3-sulfonatophenyl)diazenyl]phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-3-methoxyphenyl]diazenyl]benzenesulfonate (CID 137248479) is lithium;sodium;3-[[4-[[6-[bis(2-hydroxyethyl)amino]-4-[2-methoxy-4-[(3-sulfonatophenyl)diazenyl]phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-3-methoxyphenyl]diazenyl]benzenesulfonate.
What is the SMILES notation for lithium;sodium;3-[[4-[[6-[bis(2-hydroxyethyl)amino]-4-[2-methoxy-4-[(3-sulfonatophenyl)diazenyl]phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-3-methoxyphenyl]diazenyl]benzenesulfonate?
The canonical SMILES for lithium;sodium;3-[[4-[[6-[bis(2-hydroxyethyl)amino]-4-[2-methoxy-4-[(3-sulfonatophenyl)diazenyl]phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-3-methoxyphenyl]diazenyl]benzenesulfonate is COc1cc(/N=N/c2cccc(S(=O)(=O)[O-])c2)ccc1/N=c1\nc(N(CCO)CCO)[nH]/c(=N\c2ccc(/N=N/c3cccc(S(=O)(=O)[O-])c3)cc2OC)[nH]1.[Li+].[Na+].
What is the InChIKey of lithium;sodium;3-[[4-[[6-[bis(2-hydroxyethyl)amino]-4-[2-methoxy-4-[(3-sulfonatophenyl)diazenyl]phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-3-methoxyphenyl]diazenyl]benzenesulfonate?
The InChIKey is FSEQJBVDHZSCOY-KWQKICJSSA-L. The full InChI is InChI=1S/C33H34N10O10S2.Li.Na/c1-52-29-19-23(41-39-21-5-3-7-25(17-21)54(46,47)48)9-11-27(29)34-31-36-32(38-33(37-31)43(13-15-44)14-16-45)35-28-12-10-24(20-30(28)53-2)42-40-22-6-4-8-26(18-22)55(49,50)51;;/h3-12,17-20,44-45H,13-16H2,1-2H3,(H,46,47,48)(H,49,50,51)(H2,34,35,36,37,38);;/q;2*+1/p-2/b41-39+,42-40+;;.
What are the key properties of lithium;sodium;3-[[4-[[6-[bis(2-hydroxyethyl)amino]-4-[2-methoxy-4-[(3-sulfonatophenyl)diazenyl]phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-3-methoxyphenyl]diazenyl]benzenesulfonate?
lithium;sodium;3-[[4-[[6-[bis(2-hydroxyethyl)amino]-4-[2-methoxy-4-[(3-sulfonatophenyl)diazenyl]phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-3-methoxyphenyl]diazenyl]benzenesulfonate has a molecular weight of 822.74 g/mol, XLogP of -2.34, 15 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;sodium;3-[[4-[[6-[bis(2-hydroxyethyl)amino]-4-[2-methoxy-4-[(3-sulfonatophenyl)diazenyl]phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-3-methoxyphenyl]diazenyl]benzenesulfonate is sourced from PubChem (CID 137248479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).