1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-triene-10-sulfinate

C18H22NO2S- — CID 23797360

IUPAC1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-triene-10-sulfinate
SMILESO=S([O-])c1cc2c3c(c1)C1CCCC1CN3CC1CCCC21
InChIInChI=1S/C18H23NO2S/c20-22(21)13-7-16-14-5-1-3-11(14)9-19-10-12-4-2-6-15(12)17(8-13)18(16)19/h7-8,11-12,14-15H,1-6,9-10H2,(H,20,21)/p-1
InChIKeyLUFVQHJROFSHIE-UHFFFAOYSA-M
MW316.45 g/mol
LogP3.53
Rot. Bonds1

About 1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-triene-10-sulfinate

1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-triene-10-sulfinate (PubChem CID 23797360) has the molecular formula C18H22NO2S- and a molecular weight of 316.45 g/mol. Its IUPAC name is 1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-triene-10-sulfinate.

Molecular Properties

Compound Name1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-triene-10-sulfinate
PubChem CID23797360
Molecular FormulaC18H22NO2S-
Molecular Weight316.45 g/mol
Exact Mass316.14
IUPAC Name1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-triene-10-sulfinate
SMILESO=S([O-])c1cc2c3c(c1)C1CCCC1CN3CC1CCCC21
InChIInChI=1S/C18H23NO2S/c20-22(21)13-7-16-14-5-1-3-11(14)9-19-10-12-4-2-6-15(12)17(8-13)18(16)19/h7-8,11-12,14-15H,1-6,9-10H2,(H,20,21)/p-1
InChIKeyLUFVQHJROFSHIE-UHFFFAOYSA-M
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-triene-10-sulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-triene-10-sulfinic acid
CID 23797361
1-Azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonyl chloride
CID 84809451

Frequently Asked Questions

What is the IUPAC name of 1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-triene-10-sulfinate?
The IUPAC name of 1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-triene-10-sulfinate (CID 23797360) is 1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-triene-10-sulfinate.
What is the SMILES notation for 1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-triene-10-sulfinate?
The canonical SMILES for 1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-triene-10-sulfinate is O=S([O-])c1cc2c3c(c1)C1CCCC1CN3CC1CCCC21.
What is the InChIKey of 1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-triene-10-sulfinate?
The InChIKey is LUFVQHJROFSHIE-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H23NO2S/c20-22(21)13-7-16-14-5-1-3-11(14)9-19-10-12-4-2-6-15(12)17(8-13)18(16)19/h7-8,11-12,14-15H,1-6,9-10H2,(H,20,21)/p-1.
What are the key properties of 1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-triene-10-sulfinate?
1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-triene-10-sulfinate has a molecular weight of 316.45 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-triene-10-sulfinate is sourced from PubChem (CID 23797360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).