(1R,8S)-14,14-diethoxy-15,15-dimethyl-12-thia-9-azoniatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9(13),10-pentaene perchlorate

C19H24ClNO6S — CID 10342627

IUPAC(1R,8S)-14,14-diethoxy-15,15-dimethyl-12-thia-9-azoniatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9(13),10-pentaene perchlorate
SMILESCCOC1(OCC)[C@H]2c3ccccc3[C@H]([n+]3ccsc32)C1(C)C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C19H24NO2S.ClHO4/c1-5-21-19(22-6-2)15-13-9-7-8-10-14(13)16(18(19,3)4)20-11-12-23-17(15)20;2-1(3,4)5/h7-12,15-16H,5-6H2,1-4H3;(H,2,3,4,5)/q+1;/p-1/t15-,16-;/m0./s1
InChIKeyFAEIORUBALOAKS-MOGJOVFKSA-M
MW429.92 g/mol
LogP-0.88
Rot. Bonds4

About (1R,8S)-14,14-diethoxy-15,15-dimethyl-12-thia-9-azoniatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9(13),10-pentaene perchlorate

(1R,8S)-14,14-diethoxy-15,15-dimethyl-12-thia-9-azoniatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9(13),10-pentaene perchlorate (PubChem CID 10342627) has the molecular formula C19H24ClNO6S and a molecular weight of 429.92 g/mol. Its IUPAC name is (1R,8S)-14,14-diethoxy-15,15-dimethyl-12-thia-9-azoniatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9(13),10-pentaene perchlorate.

Molecular Properties

Compound Name(1R,8S)-14,14-diethoxy-15,15-dimethyl-12-thia-9-azoniatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9(13),10-pentaene perchlorate
PubChem CID10342627
Molecular FormulaC19H24ClNO6S
Molecular Weight429.92 g/mol
Exact Mass429.10
IUPAC Name(1R,8S)-14,14-diethoxy-15,15-dimethyl-12-thia-9-azoniatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9(13),10-pentaene perchlorate
SMILESCCOC1(OCC)[C@H]2c3ccccc3[C@H]([n+]3ccsc32)C1(C)C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C19H24NO2S.ClHO4/c1-5-21-19(22-6-2)15-13-9-7-8-10-14(13)16(18(19,3)4)20-11-12-23-17(15)20;2-1(3,4)5/h7-12,15-16H,5-6H2,1-4H3;(H,2,3,4,5)/q+1;/p-1/t15-,16-;/m0./s1
InChIKeyFAEIORUBALOAKS-MOGJOVFKSA-M
XLogP-0.88
TPSA114.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.92
LogP ≤ 5-0.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,8S)-14,14-diethoxy-15,15-dimethyl-12-thia-9-azoniatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9(13),10-pentaene perchlorate with MolForge

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Related Compounds

(1S,8S)-16,16-diethoxy-13,15,15-trimethyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride
CID 10044909
(1S,8S)-10-bromo-16,16-diethoxy-15,15-dimethyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene
CID 10051803
16,16-diethoxy-15,15-dimethyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaen-10-ol chloride
CID 15223479
16,16-diethoxy-12-methoxy-15,15-dimethyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene
CID 15186257
(1S,8S)-16,16-diethoxy-8,15,15-trimethyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene perchlorate
CID 10388399
(1S,8R,9S,10S)-10-ethoxy-9,10-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-ol
CID 101064555
15',15'-dimethylspiro[1,3-dioxane-2,16'-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene] chloride
CID 15186196
2,2-dimethyl-1,3-diphenyl-1,3-dihydroindene
CID 20781734
[15,16,16-tris(methylsulfonyloxymethyl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl methanesulfonate
CID 12868730
2,5-bis(2-methylphenyl)-1-propylphospholane
CID 90109691
[(2R,3R,5R,6R)-3-(diphenylphosphanylmethyl)-5,6-diethoxy-5,6-dimethyl-1,4-dioxan-2-yl]methyl-diphenylphosphane
CID 10507797
1-(1-ethoxy-4,4-dimethylcyclohexyl)-N-methyl-1-thiophen-2-ylmethanamine
CID 116768795

Frequently Asked Questions

What is the IUPAC name of (1R,8S)-14,14-diethoxy-15,15-dimethyl-12-thia-9-azoniatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9(13),10-pentaene perchlorate?
The IUPAC name of (1R,8S)-14,14-diethoxy-15,15-dimethyl-12-thia-9-azoniatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9(13),10-pentaene perchlorate (CID 10342627) is (1R,8S)-14,14-diethoxy-15,15-dimethyl-12-thia-9-azoniatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9(13),10-pentaene perchlorate.
What is the SMILES notation for (1R,8S)-14,14-diethoxy-15,15-dimethyl-12-thia-9-azoniatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9(13),10-pentaene perchlorate?
The canonical SMILES for (1R,8S)-14,14-diethoxy-15,15-dimethyl-12-thia-9-azoniatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9(13),10-pentaene perchlorate is CCOC1(OCC)[C@H]2c3ccccc3[C@H]([n+]3ccsc32)C1(C)C.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of (1R,8S)-14,14-diethoxy-15,15-dimethyl-12-thia-9-azoniatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9(13),10-pentaene perchlorate?
The InChIKey is FAEIORUBALOAKS-MOGJOVFKSA-M. The full InChI is InChI=1S/C19H24NO2S.ClHO4/c1-5-21-19(22-6-2)15-13-9-7-8-10-14(13)16(18(19,3)4)20-11-12-23-17(15)20;2-1(3,4)5/h7-12,15-16H,5-6H2,1-4H3;(H,2,3,4,5)/q+1;/p-1/t15-,16-;/m0./s1.
What are the key properties of (1R,8S)-14,14-diethoxy-15,15-dimethyl-12-thia-9-azoniatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9(13),10-pentaene perchlorate?
(1R,8S)-14,14-diethoxy-15,15-dimethyl-12-thia-9-azoniatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9(13),10-pentaene perchlorate has a molecular weight of 429.92 g/mol, XLogP of -0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S)-14,14-diethoxy-15,15-dimethyl-12-thia-9-azoniatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9(13),10-pentaene perchlorate is sourced from PubChem (CID 10342627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).