13-thia-8,18-diaza-16-azoniatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2,4,6,12(16),17-hexaene chloride

C14H14ClN3S — CID 10039937

IUPAC13-thia-8,18-diaza-16-azoniatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2,4,6,12(16),17-hexaene chloride
SMILES[Cl-].c1ccc2c(c1)NCCc1c-2nc[n+]2c1SCC2
InChIInChI=1S/C14H13N3S.ClH/c1-2-4-12-10(3-1)13-11(5-6-15-12)14-17(9-16-13)7-8-18-14;/h1-4,9H,5-8H2;1H
InChIKeyOQDRROUTJKCTBJ-UHFFFAOYSA-N
MW291.81 g/mol
LogP-0.89
Rot. Bonds

About 13-thia-8,18-diaza-16-azoniatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2,4,6,12(16),17-hexaene chloride

13-thia-8,18-diaza-16-azoniatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2,4,6,12(16),17-hexaene chloride (PubChem CID 10039937) has the molecular formula C14H14ClN3S and a molecular weight of 291.81 g/mol. Its IUPAC name is 13-thia-8,18-diaza-16-azoniatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2,4,6,12(16),17-hexaene chloride.

Molecular Properties

Compound Name13-thia-8,18-diaza-16-azoniatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2,4,6,12(16),17-hexaene chloride
PubChem CID10039937
Molecular FormulaC14H14ClN3S
Molecular Weight291.81 g/mol
Exact Mass291.06
IUPAC Name13-thia-8,18-diaza-16-azoniatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2,4,6,12(16),17-hexaene chloride
SMILES[Cl-].c1ccc2c(c1)NCCc1c-2nc[n+]2c1SCC2
InChIInChI=1S/C14H13N3S.ClH/c1-2-4-12-10(3-1)13-11(5-6-15-12)14-17(9-16-13)7-8-18-14;/h1-4,9H,5-8H2;1H
InChIKeyOQDRROUTJKCTBJ-UHFFFAOYSA-N
XLogP-0.89
TPSA28.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.81
LogP ≤ 5-0.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 13-thia-8,18-diaza-16-azoniatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2,4,6,12(16),17-hexaene chloride?
The IUPAC name of 13-thia-8,18-diaza-16-azoniatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2,4,6,12(16),17-hexaene chloride (CID 10039937) is 13-thia-8,18-diaza-16-azoniatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2,4,6,12(16),17-hexaene chloride.
What is the SMILES notation for 13-thia-8,18-diaza-16-azoniatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2,4,6,12(16),17-hexaene chloride?
The canonical SMILES for 13-thia-8,18-diaza-16-azoniatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2,4,6,12(16),17-hexaene chloride is [Cl-].c1ccc2c(c1)NCCc1c-2nc[n+]2c1SCC2.
What is the InChIKey of 13-thia-8,18-diaza-16-azoniatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2,4,6,12(16),17-hexaene chloride?
The InChIKey is OQDRROUTJKCTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3S.ClH/c1-2-4-12-10(3-1)13-11(5-6-15-12)14-17(9-16-13)7-8-18-14;/h1-4,9H,5-8H2;1H.
What are the key properties of 13-thia-8,18-diaza-16-azoniatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2,4,6,12(16),17-hexaene chloride?
13-thia-8,18-diaza-16-azoniatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2,4,6,12(16),17-hexaene chloride has a molecular weight of 291.81 g/mol, XLogP of -0.89, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-thia-8,18-diaza-16-azoniatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2,4,6,12(16),17-hexaene chloride is sourced from PubChem (CID 10039937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).