CID 134799543

C19H23ClN2O2S — CID 134799543

IUPAC—
SMILESCc1ccc(-c2ccccc2CN2CCN([S+](C)(=O)[O-])CC2)cc1Cl
InChIInChI=1S/C19H23ClN2O2S/c1-15-7-8-16(13-19(15)20)18-6-4-3-5-17(18)14-21-9-11-22(12-10-21)25(2,23)24/h3-8,13H,9-12,14H2,1-2H3
InChIKeyQOKKDGPGWPONEA-UHFFFAOYSA-N
MW378.93 g/mol
LogP3.61
Rot. Bonds4

About CID 134799543

CID 134799543 (PubChem CID 134799543) has the molecular formula C19H23ClN2O2S and a molecular weight of 378.93 g/mol.

Molecular Properties

Compound NameCID 134799543
PubChem CID134799543
Molecular FormulaC19H23ClN2O2S
Molecular Weight378.93 g/mol
Exact Mass378.12
IUPAC Name—
SMILESCc1ccc(-c2ccccc2CN2CCN([S+](C)(=O)[O-])CC2)cc1Cl
InChIInChI=1S/C19H23ClN2O2S/c1-15-7-8-16(13-19(15)20)18-6-4-3-5-17(18)14-21-9-11-22(12-10-21)25(2,23)24/h3-8,13H,9-12,14H2,1-2H3
InChIKeyQOKKDGPGWPONEA-UHFFFAOYSA-N
XLogP3.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.93
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134799543?
The IUPAC name of CID 134799543 (CID 134799543) is not available.
What is the SMILES notation for CID 134799543?
The canonical SMILES for CID 134799543 is Cc1ccc(-c2ccccc2CN2CCN([S+](C)(=O)[O-])CC2)cc1Cl.
What is the InChIKey of CID 134799543?
The InChIKey is QOKKDGPGWPONEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O2S/c1-15-7-8-16(13-19(15)20)18-6-4-3-5-17(18)14-21-9-11-22(12-10-21)25(2,23)24/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of CID 134799543?
CID 134799543 has a molecular weight of 378.93 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134799543 is sourced from PubChem (CID 134799543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).