CID 173286332

C38H40N12Na2O8S2 — CID 173286332

IUPAC—
SMILESCN(CCO)c1nc(Nc2ccccc2)nc(Nc2ccc(C=Cc3ccccc3S(=O)(=O)O)c(S(=O)(=O)O)c2Nc2nc(Nc3ccccc3)nc(N(C)CCO)n2)n1.[Na].[Na]
InChIInChI=1S/C38H40N12O8S2.2Na/c1-49(21-23-51)37-45-33(39-27-12-5-3-6-13-27)43-35(47-37)41-29-20-19-26(18-17-25-11-9-10-16-30(25)59(53,54)55)32(60(56,57)58)31(29)42-36-44-34(40-28-14-7-4-8-15-28)46-38(48-36)50(2)22-24-52;;/h3-20,51-52H,21-24H2,1-2H3,(H,53,54,55)(H,56,57,58)(H2,39,41,43,45,47)(H2,40,42,44,46,48);;
InChIKeyYYUINAYMTMJLCF-UHFFFAOYSA-N
MW902.93 g/mol
LogP3.79
Rot. Bonds18

About CID 173286332

CID 173286332 (PubChem CID 173286332) has the molecular formula C38H40N12Na2O8S2 and a molecular weight of 902.93 g/mol.

Molecular Properties

Compound NameCID 173286332
PubChem CID173286332
Molecular FormulaC38H40N12Na2O8S2
Molecular Weight902.93 g/mol
Exact Mass902.23
IUPAC Name—
SMILESCN(CCO)c1nc(Nc2ccccc2)nc(Nc2ccc(C=Cc3ccccc3S(=O)(=O)O)c(S(=O)(=O)O)c2Nc2nc(Nc3ccccc3)nc(N(C)CCO)n2)n1.[Na].[Na]
InChIInChI=1S/C38H40N12O8S2.2Na/c1-49(21-23-51)37-45-33(39-27-12-5-3-6-13-27)43-35(47-37)41-29-20-19-26(18-17-25-11-9-10-16-30(25)59(53,54)55)32(60(56,57)58)31(29)42-36-44-34(40-28-14-7-4-8-15-28)46-38(48-36)50(2)22-24-52;;/h3-20,51-52H,21-24H2,1-2H3,(H,53,54,55)(H,56,57,58)(H2,39,41,43,45,47)(H2,40,42,44,46,48);;
InChIKeyYYUINAYMTMJLCF-UHFFFAOYSA-N
XLogP3.79
TPSA281.14 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.93
LogP ≤ 53.79
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze CID 173286332 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 CID 173286332?
The IUPAC name of CID 173286332 (CID 173286332) is not available.
What is the SMILES notation for CID 173286332?
The canonical SMILES for CID 173286332 is CN(CCO)c1nc(Nc2ccccc2)nc(Nc2ccc(C=Cc3ccccc3S(=O)(=O)O)c(S(=O)(=O)O)c2Nc2nc(Nc3ccccc3)nc(N(C)CCO)n2)n1.[Na].[Na].
What is the InChIKey of CID 173286332?
The InChIKey is YYUINAYMTMJLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N12O8S2.2Na/c1-49(21-23-51)37-45-33(39-27-12-5-3-6-13-27)43-35(47-37)41-29-20-19-26(18-17-25-11-9-10-16-30(25)59(53,54)55)32(60(56,57)58)31(29)42-36-44-34(40-28-14-7-4-8-15-28)46-38(48-36)50(2)22-24-52;;/h3-20,51-52H,21-24H2,1-2H3,(H,53,54,55)(H,56,57,58)(H2,39,41,43,45,47)(H2,40,42,44,46,48);;.
What are the key properties of CID 173286332?
CID 173286332 has a molecular weight of 902.93 g/mol, XLogP of 3.79, 18 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173286332 is sourced from PubChem (CID 173286332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).