18-chloro-3,3-dimethyl-14-thia-3-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene;chloride;hydrate

C19H23Cl2NOS — CID 23621421

IUPAC18-chloro-3,3-dimethyl-14-thia-3-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene;chloride;hydrate
SMILESC[N+]1(C)CCCC2c3ccccc3Sc3ccc(Cl)cc3C21.O.[Cl-]
InChIInChI=1S/C19H21ClNS.ClH.H2O/c1-21(2)11-5-7-15-14-6-3-4-8-17(14)22-18-10-9-13(20)12-16(18)19(15)21;;/h3-4,6,8-10,12,15,19H,5,7,11H2,1-2H3;1H;1H2/q+1;;/p-1
InChIKeyCMPAOFQSRYZSPY-UHFFFAOYSA-M
MW384.37 g/mol
LogP1.68
Rot. Bonds

About 18-chloro-3,3-dimethyl-14-thia-3-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene;chloride;hydrate

18-chloro-3,3-dimethyl-14-thia-3-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene;chloride;hydrate (PubChem CID 23621421) has the molecular formula C19H23Cl2NOS and a molecular weight of 384.37 g/mol. Its IUPAC name is 18-chloro-3,3-dimethyl-14-thia-3-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene;chloride;hydrate.

Molecular Properties

Compound Name18-chloro-3,3-dimethyl-14-thia-3-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene;chloride;hydrate
PubChem CID23621421
Molecular FormulaC19H23Cl2NOS
Molecular Weight384.37 g/mol
Exact Mass383.09
IUPAC Name18-chloro-3,3-dimethyl-14-thia-3-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene;chloride;hydrate
SMILESC[N+]1(C)CCCC2c3ccccc3Sc3ccc(Cl)cc3C21.O.[Cl-]
InChIInChI=1S/C19H21ClNS.ClH.H2O/c1-21(2)11-5-7-15-14-6-3-4-8-17(14)22-18-10-9-13(20)12-16(18)19(15)21;;/h3-4,6,8-10,12,15,19H,5,7,11H2,1-2H3;1H;1H2/q+1;;/p-1
InChIKeyCMPAOFQSRYZSPY-UHFFFAOYSA-M
XLogP1.68
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 18-chloro-3,3-dimethyl-14-thia-3-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene;chloride;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-chloro-3,3-dimethyl-14-thia-3-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene;chloride;hydrate?
The IUPAC name of 18-chloro-3,3-dimethyl-14-thia-3-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene;chloride;hydrate (CID 23621421) is 18-chloro-3,3-dimethyl-14-thia-3-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene;chloride;hydrate.
What is the SMILES notation for 18-chloro-3,3-dimethyl-14-thia-3-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene;chloride;hydrate?
The canonical SMILES for 18-chloro-3,3-dimethyl-14-thia-3-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene;chloride;hydrate is C[N+]1(C)CCCC2c3ccccc3Sc3ccc(Cl)cc3C21.O.[Cl-].
What is the InChIKey of 18-chloro-3,3-dimethyl-14-thia-3-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene;chloride;hydrate?
The InChIKey is CMPAOFQSRYZSPY-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H21ClNS.ClH.H2O/c1-21(2)11-5-7-15-14-6-3-4-8-17(14)22-18-10-9-13(20)12-16(18)19(15)21;;/h3-4,6,8-10,12,15,19H,5,7,11H2,1-2H3;1H;1H2/q+1;;/p-1.
What are the key properties of 18-chloro-3,3-dimethyl-14-thia-3-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene;chloride;hydrate?
18-chloro-3,3-dimethyl-14-thia-3-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene;chloride;hydrate has a molecular weight of 384.37 g/mol, XLogP of 1.68, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 18-chloro-3,3-dimethyl-14-thia-3-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene;chloride;hydrate is sourced from PubChem (CID 23621421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).