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

C21H26ClNO3 — CID 15223479

IUPAC16,16-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
SMILESCCOC1(OCC)C2c3c(O)cccc3C([n+]3ccccc32)C1(C)C.[Cl-]
InChIInChI=1S/C21H25NO3.ClH/c1-5-24-21(25-6-2)18-15-11-7-8-13-22(15)19(20(21,3)4)14-10-9-12-16(23)17(14)18;/h7-13,18-19H,5-6H2,1-4H3;1H
InChIKeyHGLWQBNNWJONDC-UHFFFAOYSA-N
MW375.90 g/mol
LogP0.53
Rot. Bonds4

About 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

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 (PubChem CID 15223479) has the molecular formula C21H26ClNO3 and a molecular weight of 375.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name16,16-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
PubChem CID15223479
Molecular FormulaC21H26ClNO3
Molecular Weight375.90 g/mol
Exact Mass375.16
IUPAC Name16,16-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
SMILESCCOC1(OCC)C2c3c(O)cccc3C([n+]3ccccc32)C1(C)C.[Cl-]
InChIInChI=1S/C21H25NO3.ClH/c1-5-24-21(25-6-2)18-15-11-7-8-13-22(15)19(20(21,3)4)14-10-9-12-16(23)17(14)18;/h7-13,18-19H,5-6H2,1-4H3;1H
InChIKeyHGLWQBNNWJONDC-UHFFFAOYSA-N
XLogP0.53
TPSA42.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.90
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 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 with MolForge

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Related Compounds

(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
(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
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
(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
(1R,8R,15S,16R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-3,6,15,16-tetrol
CID 125496010
(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
1-ethoxy-2-(9H-fluoren-9-yl)pyridin-1-ium
CID 139778278
(1S)-2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 58321386
pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-3,10-diol
CID 102091760
2-(ethoxymethyl)-2-methyl-3,4-dihydrochromen-4-amine
CID 114709554

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC1(OCC)C2c3c(O)cccc3C([n+]3ccccc32)C1(C)C.[Cl-].
What is the InChIKey of 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?
The InChIKey is HGLWQBNNWJONDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3.ClH/c1-5-24-21(25-6-2)18-15-11-7-8-13-22(15)19(20(21,3)4)14-10-9-12-16(23)17(14)18;/h7-13,18-19H,5-6H2,1-4H3;1H.
What are the key properties of 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?
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 has a molecular weight of 375.90 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 15223479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).