CID 131880117

C25H18K2N4O12S2 — CID 131880117

IUPAC—
SMILESO=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1=CC=CC=Cc1c(C(=O)O)[nH]n(-c2ccc(S(=O)(=O)O)cc2)c1=O.[K].[K]
InChIInChI=1S/C25H18N4O12S2.2K/c30-22-18(20(24(32)33)26-28(22)14-6-10-16(11-7-14)42(36,37)38)4-2-1-3-5-19-21(25(34)35)27-29(23(19)31)15-8-12-17(13-9-15)43(39,40)41;;/h1-13,26H,(H,32,33)(H,34,35)(H,36,37,38)(H,39,40,41);;
InChIKeyJKXHOEOJNXHQKU-UHFFFAOYSA-N
MW708.77 g/mol
LogP0.58
Rot. Bonds9

About CID 131880117

CID 131880117 (PubChem CID 131880117) has the molecular formula C25H18K2N4O12S2 and a molecular weight of 708.77 g/mol.

Molecular Properties

Compound NameCID 131880117
PubChem CID131880117
Molecular FormulaC25H18K2N4O12S2
Molecular Weight708.77 g/mol
Exact Mass707.96
IUPAC Name—
SMILESO=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1=CC=CC=Cc1c(C(=O)O)[nH]n(-c2ccc(S(=O)(=O)O)cc2)c1=O.[K].[K]
InChIInChI=1S/C25H18N4O12S2.2K/c30-22-18(20(24(32)33)26-28(22)14-6-10-16(11-7-14)42(36,37)38)4-2-1-3-5-19-21(25(34)35)27-29(23(19)31)15-8-12-17(13-9-15)43(39,40)41;;/h1-13,26H,(H,32,33)(H,34,35)(H,36,37,38)(H,39,40,41);;
InChIKeyJKXHOEOJNXHQKU-UHFFFAOYSA-N
XLogP0.58
TPSA253.80 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500708.77
LogP ≤ 50.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze CID 131880117 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 131880117?
The IUPAC name of CID 131880117 (CID 131880117) is not available.
What is the SMILES notation for CID 131880117?
The canonical SMILES for CID 131880117 is O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1=CC=CC=Cc1c(C(=O)O)[nH]n(-c2ccc(S(=O)(=O)O)cc2)c1=O.[K].[K].
What is the InChIKey of CID 131880117?
The InChIKey is JKXHOEOJNXHQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O12S2.2K/c30-22-18(20(24(32)33)26-28(22)14-6-10-16(11-7-14)42(36,37)38)4-2-1-3-5-19-21(25(34)35)27-29(23(19)31)15-8-12-17(13-9-15)43(39,40)41;;/h1-13,26H,(H,32,33)(H,34,35)(H,36,37,38)(H,39,40,41);;.
What are the key properties of CID 131880117?
CID 131880117 has a molecular weight of 708.77 g/mol, XLogP of 0.58, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131880117 is sourced from PubChem (CID 131880117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).