CID 67077204

C24H25N3Na2O5S2 — CID 67077204

IUPAC—
SMILESCCOc1ccc(C=Cc2ccc(C3NCc4ccccc43)cc2S(N)(=O)=O)c(S(N)(=O)=O)c1.[Na].[Na]
InChIInChI=1S/C24H25N3O5S2.2Na/c1-2-32-20-12-11-17(23(14-20)34(26,30)31)8-7-16-9-10-18(13-22(16)33(25,28)29)24-21-6-4-3-5-19(21)15-27-24;;/h3-14,24,27H,2,15H2,1H3,(H2,25,28,29)(H2,26,30,31);;
InChIKeySUSGNJCYGYPKDS-UHFFFAOYSA-N
MW545.59 g/mol
LogP1.98
Rot. Bonds7

About CID 67077204

CID 67077204 (PubChem CID 67077204) has the molecular formula C24H25N3Na2O5S2 and a molecular weight of 545.59 g/mol.

Molecular Properties

Compound NameCID 67077204
PubChem CID67077204
Molecular FormulaC24H25N3Na2O5S2
Molecular Weight545.59 g/mol
Exact Mass545.10
IUPAC Name—
SMILESCCOc1ccc(C=Cc2ccc(C3NCc4ccccc43)cc2S(N)(=O)=O)c(S(N)(=O)=O)c1.[Na].[Na]
InChIInChI=1S/C24H25N3O5S2.2Na/c1-2-32-20-12-11-17(23(14-20)34(26,30)31)8-7-16-9-10-18(13-22(16)33(25,28)29)24-21-6-4-3-5-19(21)15-27-24;;/h3-14,24,27H,2,15H2,1H3,(H2,25,28,29)(H2,26,30,31);;
InChIKeySUSGNJCYGYPKDS-UHFFFAOYSA-N
XLogP1.98
TPSA141.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.59
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 67077204?
The IUPAC name of CID 67077204 (CID 67077204) is not available.
What is the SMILES notation for CID 67077204?
The canonical SMILES for CID 67077204 is CCOc1ccc(C=Cc2ccc(C3NCc4ccccc43)cc2S(N)(=O)=O)c(S(N)(=O)=O)c1.[Na].[Na].
What is the InChIKey of CID 67077204?
The InChIKey is SUSGNJCYGYPKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5S2.2Na/c1-2-32-20-12-11-17(23(14-20)34(26,30)31)8-7-16-9-10-18(13-22(16)33(25,28)29)24-21-6-4-3-5-19(21)15-27-24;;/h3-14,24,27H,2,15H2,1H3,(H2,25,28,29)(H2,26,30,31);;.
What are the key properties of CID 67077204?
CID 67077204 has a molecular weight of 545.59 g/mol, XLogP of 1.98, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67077204 is sourced from PubChem (CID 67077204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).