10-ethyl-5,11-dimethyl-3-thia-9-aza-11-azoniatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene

C13H15N2S+ — CID 163591878

IUPAC10-ethyl-5,11-dimethyl-3-thia-9-aza-11-azoniatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene
SMILESCCc1n2ccc3c(C)csc3c2c[n+]1C
InChIInChI=1S/C13H15N2S/c1-4-12-14(3)7-11-13-10(5-6-15(11)12)9(2)8-16-13/h5-8H,4H2,1-3H3/q+1
InChIKeyGNTOTPPKCJRVEN-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.85
Rot. Bonds1

About 10-ethyl-5,11-dimethyl-3-thia-9-aza-11-azoniatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene

10-ethyl-5,11-dimethyl-3-thia-9-aza-11-azoniatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene (PubChem CID 163591878) has the molecular formula C13H15N2S+ and a molecular weight of 231.34 g/mol. Its IUPAC name is 10-ethyl-5,11-dimethyl-3-thia-9-aza-11-azoniatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene.

Molecular Properties

Compound Name10-ethyl-5,11-dimethyl-3-thia-9-aza-11-azoniatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene
PubChem CID163591878
Molecular FormulaC13H15N2S+
Molecular Weight231.34 g/mol
Exact Mass231.10
IUPAC Name10-ethyl-5,11-dimethyl-3-thia-9-aza-11-azoniatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene
SMILESCCc1n2ccc3c(C)csc3c2c[n+]1C
InChIInChI=1S/C13H15N2S/c1-4-12-14(3)7-11-13-10(5-6-15(11)12)9(2)8-16-13/h5-8H,4H2,1-3H3/q+1
InChIKeyGNTOTPPKCJRVEN-UHFFFAOYSA-N
XLogP2.85
TPSA8.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-ethyl-5,11-dimethyl-3-thia-9-aza-11-azoniatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene?
The IUPAC name of 10-ethyl-5,11-dimethyl-3-thia-9-aza-11-azoniatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene (CID 163591878) is 10-ethyl-5,11-dimethyl-3-thia-9-aza-11-azoniatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene.
What is the SMILES notation for 10-ethyl-5,11-dimethyl-3-thia-9-aza-11-azoniatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene?
The canonical SMILES for 10-ethyl-5,11-dimethyl-3-thia-9-aza-11-azoniatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene is CCc1n2ccc3c(C)csc3c2c[n+]1C.
What is the InChIKey of 10-ethyl-5,11-dimethyl-3-thia-9-aza-11-azoniatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene?
The InChIKey is GNTOTPPKCJRVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N2S/c1-4-12-14(3)7-11-13-10(5-6-15(11)12)9(2)8-16-13/h5-8H,4H2,1-3H3/q+1.
What are the key properties of 10-ethyl-5,11-dimethyl-3-thia-9-aza-11-azoniatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene?
10-ethyl-5,11-dimethyl-3-thia-9-aza-11-azoniatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene has a molecular weight of 231.34 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-ethyl-5,11-dimethyl-3-thia-9-aza-11-azoniatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene is sourced from PubChem (CID 163591878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).