(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

C22H28ClNO6 — CID 10388399

IUPAC(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
SMILESCCOC1(OCC)C(C)(C)[C@@H]2c3ccccc3[C@@]1(C)c1cccc[n+]12.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C22H28NO2.ClHO4/c1-6-24-22(25-7-2)20(3,4)19-16-12-8-9-13-17(16)21(22,5)18-14-10-11-15-23(18)19;2-1(3,4)5/h8-15,19H,6-7H2,1-5H3;(H,2,3,4,5)/q+1;/p-1/t19-,21-;/m0./s1
InChIKeyMGIIFCGKYXOSGI-RQBPZYBGSA-M
MW437.92 g/mol
LogP-0.76
Rot. Bonds4

About (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

(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 (PubChem CID 10388399) has the molecular formula C22H28ClNO6 and a molecular weight of 437.92 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10388399
Molecular FormulaC22H28ClNO6
Molecular Weight437.92 g/mol
Exact Mass437.16
IUPAC Name(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
SMILESCCOC1(OCC)C(C)(C)[C@@H]2c3ccccc3[C@@]1(C)c1cccc[n+]12.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C22H28NO2.ClHO4/c1-6-24-22(25-7-2)20(3,4)19-16-12-8-9-13-17(16)21(22,5)18-14-10-11-15-23(18)19;2-1(3,4)5/h8-15,19H,6-7H2,1-5H3;(H,2,3,4,5)/q+1;/p-1/t19-,21-;/m0./s1
InChIKeyMGIIFCGKYXOSGI-RQBPZYBGSA-M
XLogP-0.76
TPSA114.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.92
LogP ≤ 5-0.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-8,15,15-trimethyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene perchlorate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
(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
2-ethyl-1,3,3-trimethylindol-1-ium perchlorate
CID 10613301
1-ethoxy-3,3-dimethyl-1,2-dihydroindene
CID 135037785
N-ethyl-N-methoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-1-amine
CID 15499499
1-bromo-2,2,3-trimethyl-3-phenyl-1H-indene
CID 66887594
2,2,3,3-tetramethyl-1-propyl-1H-indene
CID 54246995
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOC1(OCC)C(C)(C)[C@@H]2c3ccccc3[C@@]1(C)c1cccc[n+]12.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of (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?
The InChIKey is MGIIFCGKYXOSGI-RQBPZYBGSA-M. The full InChI is InChI=1S/C22H28NO2.ClHO4/c1-6-24-22(25-7-2)20(3,4)19-16-12-8-9-13-17(16)21(22,5)18-14-10-11-15-23(18)19;2-1(3,4)5/h8-15,19H,6-7H2,1-5H3;(H,2,3,4,5)/q+1;/p-1/t19-,21-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 437.92 g/mol, XLogP of -0.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10388399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).