CID 173397813

C13H18ClN2O4S+ — CID 173397813

IUPAC—
SMILESCN(C=C(C=[N+](C)C)Sc1ccccc1)CO[Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C13H18ClN2O4S/c1-15(2)9-13(21-12-7-5-4-6-8-12)10-16(3)11-20-14(17,18)19/h4-10H,11H2,1-3H3/q+1
InChIKeyKFUVMOFHYBIXRX-UHFFFAOYSA-N
MW333.82 g/mol
LogP-1.23
Rot. Bonds7

About CID 173397813

CID 173397813 (PubChem CID 173397813) has the molecular formula C13H18ClN2O4S+ and a molecular weight of 333.82 g/mol.

Molecular Properties

Compound NameCID 173397813
PubChem CID173397813
Molecular FormulaC13H18ClN2O4S+
Molecular Weight333.82 g/mol
Exact Mass333.07
IUPAC Name—
SMILESCN(C=C(C=[N+](C)C)Sc1ccccc1)CO[Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C13H18ClN2O4S/c1-15(2)9-13(21-12-7-5-4-6-8-12)10-16(3)11-20-14(17,18)19/h4-10H,11H2,1-3H3/q+1
InChIKeyKFUVMOFHYBIXRX-UHFFFAOYSA-N
XLogP-1.23
TPSA84.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 5-1.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 173397813?
The IUPAC name of CID 173397813 (CID 173397813) is not available.
What is the SMILES notation for CID 173397813?
The canonical SMILES for CID 173397813 is CN(C=C(C=[N+](C)C)Sc1ccccc1)CO[Cl+3]([O-])([O-])[O-].
What is the InChIKey of CID 173397813?
The InChIKey is KFUVMOFHYBIXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN2O4S/c1-15(2)9-13(21-12-7-5-4-6-8-12)10-16(3)11-20-14(17,18)19/h4-10H,11H2,1-3H3/q+1.
What are the key properties of CID 173397813?
CID 173397813 has a molecular weight of 333.82 g/mol, XLogP of -1.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173397813 is sourced from PubChem (CID 173397813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).