CID 134792229

C17H22N4O2S — CID 134792229

IUPAC—
SMILESCn1cccc1CN1CCC2(CN[S+](=O)([O-])c3ccccc3N2)C1
InChIInChI=1S/C17H22N4O2S/c1-20-9-4-5-14(20)11-21-10-8-17(13-21)12-18-24(22,23)16-7-3-2-6-15(16)19-17/h2-7,9,19H,8,10-13H2,1H3,(H-,18,22,23)
InChIKeyPSMCUENANWULQO-UHFFFAOYSA-N
MW346.46 g/mol
LogP1.59
Rot. Bonds2

About CID 134792229

CID 134792229 (PubChem CID 134792229) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol.

Molecular Properties

Compound NameCID 134792229
PubChem CID134792229
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name—
SMILESCn1cccc1CN1CCC2(CN[S+](=O)([O-])c3ccccc3N2)C1
InChIInChI=1S/C17H22N4O2S/c1-20-9-4-5-14(20)11-21-10-8-17(13-21)12-18-24(22,23)16-7-3-2-6-15(16)19-17/h2-7,9,19H,8,10-13H2,1H3,(H-,18,22,23)
InChIKeyPSMCUENANWULQO-UHFFFAOYSA-N
XLogP1.59
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 134792229?
The IUPAC name of CID 134792229 (CID 134792229) is not available.
What is the SMILES notation for CID 134792229?
The canonical SMILES for CID 134792229 is Cn1cccc1CN1CCC2(CN[S+](=O)([O-])c3ccccc3N2)C1.
What is the InChIKey of CID 134792229?
The InChIKey is PSMCUENANWULQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-20-9-4-5-14(20)11-21-10-8-17(13-21)12-18-24(22,23)16-7-3-2-6-15(16)19-17/h2-7,9,19H,8,10-13H2,1H3,(H-,18,22,23).
What are the key properties of CID 134792229?
CID 134792229 has a molecular weight of 346.46 g/mol, XLogP of 1.59, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134792229 is sourced from PubChem (CID 134792229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).