CID 173063284

C36H44N12Na2O10S2 — CID 173063284

IUPAC—
SMILESO=S(=O)(O)c1cc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1C=Cc1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1S(=O)(=O)O.[Na].[Na]
InChIInChI=1S/C36H44N12O10S2.2Na/c49-59(50,51)29-23-27(37-31-39-33(45-7-15-55-16-8-45)43-34(40-31)46-9-17-56-18-10-46)5-3-25(29)1-2-26-4-6-28(24-30(26)60(52,53)54)38-32-41-35(47-11-19-57-20-12-47)44-36(42-32)48-13-21-58-22-14-48;;/h1-6,23-24H,7-22H2,(H,49,50,51)(H,52,53,54)(H,37,39,40,43)(H,38,41,42,44);;
InChIKeyKGGNFLTWHQLFPS-UHFFFAOYSA-N
MW914.94 g/mol
LogP0.79
Rot. Bonds12

About CID 173063284

CID 173063284 (PubChem CID 173063284) has the molecular formula C36H44N12Na2O10S2 and a molecular weight of 914.94 g/mol.

Molecular Properties

Compound NameCID 173063284
PubChem CID173063284
Molecular FormulaC36H44N12Na2O10S2
Molecular Weight914.94 g/mol
Exact Mass914.25
IUPAC Name—
SMILESO=S(=O)(O)c1cc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1C=Cc1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1S(=O)(=O)O.[Na].[Na]
InChIInChI=1S/C36H44N12O10S2.2Na/c49-59(50,51)29-23-27(37-31-39-33(45-7-15-55-16-8-45)43-34(40-31)46-9-17-56-18-10-46)5-3-25(29)1-2-26-4-6-28(24-30(26)60(52,53)54)38-32-41-35(47-11-19-57-20-12-47)44-36(42-32)48-13-21-58-22-14-48;;/h1-6,23-24H,7-22H2,(H,49,50,51)(H,52,53,54)(H,37,39,40,43)(H,38,41,42,44);;
InChIKeyKGGNFLTWHQLFPS-UHFFFAOYSA-N
XLogP0.79
TPSA260.02 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.94
LogP ≤ 50.79
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 CID 173063284 with MolForge

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

Launch Full Analysis

Related Compounds

CID 87917809
CID 87917809
sodium;2-[[4-[4-[(E)-2-[4-[[4-(2,5-disulfoanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid;hydride
CID 173393010
5-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-prop-1-enyl]benzenesulfonic acid
CID 58661566
CID 175768477
CID 175768477
2-[2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]-5-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid
CID 87355406
5-[[4-(2-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 175866375
5-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-ethenylbenzenesulfonic acid
CID 122705343
tetrasodium;5-[[4-morpholin-4-yl-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-morpholin-4-yl-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 72737827
5-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 58661562
5-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 89172178
2-N-[4-[(E)-2-[4-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-methylsulfonylphenyl]ethenyl]-3-methylsulfonylphenyl]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 66587939
tetrasodium;5-[[4-morpholin-4-yl-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-morpholin-4-yl-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 6451865

Frequently Asked Questions

What is the IUPAC name of CID 173063284?
The IUPAC name of CID 173063284 (CID 173063284) is not available.
What is the SMILES notation for CID 173063284?
The canonical SMILES for CID 173063284 is O=S(=O)(O)c1cc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1C=Cc1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1S(=O)(=O)O.[Na].[Na].
What is the InChIKey of CID 173063284?
The InChIKey is KGGNFLTWHQLFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N12O10S2.2Na/c49-59(50,51)29-23-27(37-31-39-33(45-7-15-55-16-8-45)43-34(40-31)46-9-17-56-18-10-46)5-3-25(29)1-2-26-4-6-28(24-30(26)60(52,53)54)38-32-41-35(47-11-19-57-20-12-47)44-36(42-32)48-13-21-58-22-14-48;;/h1-6,23-24H,7-22H2,(H,49,50,51)(H,52,53,54)(H,37,39,40,43)(H,38,41,42,44);;.
What are the key properties of CID 173063284?
CID 173063284 has a molecular weight of 914.94 g/mol, XLogP of 0.79, 12 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173063284 is sourced from PubChem (CID 173063284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).