(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

C22H28ClNO2 — CID 10044909

IUPAC(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
SMILESCCOC1(OCC)[C@H]2c3cccc(C)c3[C@H]([n+]3ccccc32)C1(C)C.[Cl-]
InChIInChI=1S/C22H28NO2.ClH/c1-6-24-22(25-7-2)19-16-12-10-11-15(3)18(16)20(21(22,4)5)23-14-9-8-13-17(19)23;/h8-14,19-20H,6-7H2,1-5H3;1H/q+1;/p-1/t19-,20-;/m0./s1
InChIKeyPLSSJGMIHUEAMK-FKLPMGAJSA-M
MW373.92 g/mol
LogP1.13
Rot. Bonds4

About (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

(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 (PubChem CID 10044909) has the molecular formula C22H28ClNO2 and a molecular weight of 373.92 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10044909
Molecular FormulaC22H28ClNO2
Molecular Weight373.92 g/mol
Exact Mass373.18
IUPAC Name(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
SMILESCCOC1(OCC)[C@H]2c3cccc(C)c3[C@H]([n+]3ccccc32)C1(C)C.[Cl-]
InChIInChI=1S/C22H28NO2.ClH/c1-6-24-22(25-7-2)19-16-12-10-11-15(3)18(16)20(21(22,4)5)23-14-9-8-13-17(19)23;/h8-14,19-20H,6-7H2,1-5H3;1H/q+1;/p-1/t19-,20-;/m0./s1
InChIKeyPLSSJGMIHUEAMK-FKLPMGAJSA-M
XLogP1.13
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.92
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (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 with MolForge

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Related Compounds

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
(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
(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
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
(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
(1'S,4S,6S,8'S)-4,6,15',15'-tetramethylspiro[1,3-dioxane-2,16'-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene] perchlorate
CID 10433130
(1S,2S,9S,10S)-3,11-diazoniaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaene
CID 102426832
(1S,2R,9R,10S)-3,16-diazoniaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaene
CID 102426830
9-ethyl-1-methyl-9H-fluorene
CID 15584367
1-ethoxy-2-(9H-fluoren-9-yl)pyridin-1-ium
CID 139778278
2,5-bis(2-methylphenyl)-1-propylphospholane
CID 90109691
methane;(1S,8R)-3,11,11-trimethyltricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
CID 159199814

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOC1(OCC)[C@H]2c3cccc(C)c3[C@H]([n+]3ccccc32)C1(C)C.[Cl-].
What is the InChIKey of (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?
The InChIKey is PLSSJGMIHUEAMK-FKLPMGAJSA-M. The full InChI is InChI=1S/C22H28NO2.ClH/c1-6-24-22(25-7-2)19-16-12-10-11-15(3)18(16)20(21(22,4)5)23-14-9-8-13-17(19)23;/h8-14,19-20H,6-7H2,1-5H3;1H/q+1;/p-1/t19-,20-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 373.92 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10044909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).