CID 59110168

C26H28ClN4O2S+ — CID 59110168

IUPAC—
SMILESCS(=O)(=O)N1CCC(c2c3ncccc3cc(CCCn3ccnc3)[c+]3cc(Cl)ccc23)CC1
InChIInChI=1S/C26H28ClN4O2S/c1-34(32,33)31-13-8-19(9-14-31)25-23-7-6-22(27)17-24(23)20(5-3-12-30-15-11-28-18-30)16-21-4-2-10-29-26(21)25/h2,4,6-7,10-11,15-19H,3,5,8-9,12-14H2,1H3/q+1
InChIKeyRITZXJXYCCXAGC-UHFFFAOYSA-N
MW496.06 g/mol
LogP5.29
Rot. Bonds6

About CID 59110168

CID 59110168 (PubChem CID 59110168) has the molecular formula C26H28ClN4O2S+ and a molecular weight of 496.06 g/mol.

Molecular Properties

Compound NameCID 59110168
PubChem CID59110168
Molecular FormulaC26H28ClN4O2S+
Molecular Weight496.06 g/mol
Exact Mass495.16
IUPAC Name—
SMILESCS(=O)(=O)N1CCC(c2c3ncccc3cc(CCCn3ccnc3)[c+]3cc(Cl)ccc23)CC1
InChIInChI=1S/C26H28ClN4O2S/c1-34(32,33)31-13-8-19(9-14-31)25-23-7-6-22(27)17-24(23)20(5-3-12-30-15-11-28-18-30)16-21-4-2-10-29-26(21)25/h2,4,6-7,10-11,15-19H,3,5,8-9,12-14H2,1H3/q+1
InChIKeyRITZXJXYCCXAGC-UHFFFAOYSA-N
XLogP5.29
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.06
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59110168?
The IUPAC name of CID 59110168 (CID 59110168) is not available.
What is the SMILES notation for CID 59110168?
The canonical SMILES for CID 59110168 is CS(=O)(=O)N1CCC(c2c3ncccc3cc(CCCn3ccnc3)[c+]3cc(Cl)ccc23)CC1.
What is the InChIKey of CID 59110168?
The InChIKey is RITZXJXYCCXAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN4O2S/c1-34(32,33)31-13-8-19(9-14-31)25-23-7-6-22(27)17-24(23)20(5-3-12-30-15-11-28-18-30)16-21-4-2-10-29-26(21)25/h2,4,6-7,10-11,15-19H,3,5,8-9,12-14H2,1H3/q+1.
What are the key properties of CID 59110168?
CID 59110168 has a molecular weight of 496.06 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59110168 is sourced from PubChem (CID 59110168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).