CID 159840440

C49H64N7O6S8- — CID 159840440

IUPAC—
SMILESCC.CC.CC.CC.CC.Cc1ccc2scnc2c1.Cc1ccc2scnc2c1.Cc1ccc2scnc2c1.Cc1ccc2scnc2c1.N=S(=O)=O.O=S([O-])Nc1ccc2scnc2c1.O=S=O
InChIInChI=1S/4C8H7NS.C7H6N2O2S2.5C2H6.HNO2S.O2S/c4*1-6-2-3-8-7(4-6)9-5-10-8;10-13(11)9-5-1-2-7-6(3-5)8-4-12-7;5*1-2;1-4(2)3;1-3-2/h4*2-5H,1H3;1-4,9H,(H,10,11);5*1-2H3;1H;/p-1
InChIKeyYWFMJGWXTJSNDO-UHFFFAOYSA-M
MW1103.63 g/mol
LogP16.01
Rot. Bonds2

About CID 159840440

CID 159840440 (PubChem CID 159840440) has the molecular formula C49H64N7O6S8- and a molecular weight of 1103.63 g/mol.

Molecular Properties

Compound NameCID 159840440
PubChem CID159840440
Molecular FormulaC49H64N7O6S8-
Molecular Weight1103.63 g/mol
Exact Mass1102.27
IUPAC Name—
SMILESCC.CC.CC.CC.CC.Cc1ccc2scnc2c1.Cc1ccc2scnc2c1.Cc1ccc2scnc2c1.Cc1ccc2scnc2c1.N=S(=O)=O.O=S([O-])Nc1ccc2scnc2c1.O=S=O
InChIInChI=1S/4C8H7NS.C7H6N2O2S2.5C2H6.HNO2S.O2S/c4*1-6-2-3-8-7(4-6)9-5-10-8;10-13(11)9-5-1-2-7-6(3-5)8-4-12-7;5*1-2;1-4(2)3;1-3-2/h4*2-5H,1H3;1-4,9H,(H,10,11);5*1-2H3;1H;/p-1
InChIKeyYWFMJGWXTJSNDO-UHFFFAOYSA-M
XLogP16.01
TPSA208.74 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds2
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001103.63
LogP ≤ 516.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze CID 159840440 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 159840440?
The IUPAC name of CID 159840440 (CID 159840440) is not available.
What is the SMILES notation for CID 159840440?
The canonical SMILES for CID 159840440 is CC.CC.CC.CC.CC.Cc1ccc2scnc2c1.Cc1ccc2scnc2c1.Cc1ccc2scnc2c1.Cc1ccc2scnc2c1.N=S(=O)=O.O=S([O-])Nc1ccc2scnc2c1.O=S=O.
What is the InChIKey of CID 159840440?
The InChIKey is YWFMJGWXTJSNDO-UHFFFAOYSA-M. The full InChI is InChI=1S/4C8H7NS.C7H6N2O2S2.5C2H6.HNO2S.O2S/c4*1-6-2-3-8-7(4-6)9-5-10-8;10-13(11)9-5-1-2-7-6(3-5)8-4-12-7;5*1-2;1-4(2)3;1-3-2/h4*2-5H,1H3;1-4,9H,(H,10,11);5*1-2H3;1H;/p-1.
What are the key properties of CID 159840440?
CID 159840440 has a molecular weight of 1103.63 g/mol, XLogP of 16.01, 2 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159840440 is sourced from PubChem (CID 159840440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).