(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

C22H26ClNO6 — CID 10433130

IUPAC(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
SMILESC[C@H]1C[C@H](C)OC2(O1)[C@H]1c3ccccc3[C@H]([n+]3ccccc31)C2(C)C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C22H26NO2.ClHO4/c1-14-13-15(2)25-22(24-14)19-16-9-5-6-10-17(16)20(21(22,3)4)23-12-8-7-11-18(19)23;2-1(3,4)5/h5-12,14-15,19-20H,13H2,1-4H3;(H,2,3,4,5)/q+1;/p-1/t14-,15-,19-,20-;/m0./s1
InChIKeyZKPHYBGECUOWRW-SFTNZMBESA-M
MW435.90 g/mol
LogP-0.80
Rot. Bonds

About (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

(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 (PubChem CID 10433130) has the molecular formula C22H26ClNO6 and a molecular weight of 435.90 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10433130
Molecular FormulaC22H26ClNO6
Molecular Weight435.90 g/mol
Exact Mass435.14
IUPAC Name(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
SMILESC[C@H]1C[C@H](C)OC2(O1)[C@H]1c3ccccc3[C@H]([n+]3ccccc31)C2(C)C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C22H26NO2.ClHO4/c1-14-13-15(2)25-22(24-14)19-16-9-5-6-10-17(16)20(21(22,3)4)23-12-8-7-11-18(19)23;2-1(3,4)5/h5-12,14-15,19-20H,13H2,1-4H3;(H,2,3,4,5)/q+1;/p-1/t14-,15-,19-,20-;/m0./s1
InChIKeyZKPHYBGECUOWRW-SFTNZMBESA-M
XLogP-0.80
TPSA114.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.90
LogP ≤ 5-0.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

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
4-[(1R,8R)-16-(1,3-oxazol-4-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-16-yl]-1,3-oxazole perchlorate
CID 10388600
(1R,8R)-16,16-bis(4-chlorophenyl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
CID 10099610
(1R,8R)-16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
CID 10252655
(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
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)-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
(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
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
trimethyl-[2-[[5-[(1R,8R)-16-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-16-yl]pyrazol-1-yl]methoxy]ethyl]silane perchlorate
CID 10259174
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1C[C@H](C)OC2(O1)[C@H]1c3ccccc3[C@H]([n+]3ccccc31)C2(C)C.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of (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?
The InChIKey is ZKPHYBGECUOWRW-SFTNZMBESA-M. The full InChI is InChI=1S/C22H26NO2.ClHO4/c1-14-13-15(2)25-22(24-14)19-16-9-5-6-10-17(16)20(21(22,3)4)23-12-8-7-11-18(19)23;2-1(3,4)5/h5-12,14-15,19-20H,13H2,1-4H3;(H,2,3,4,5)/q+1;/p-1/t14-,15-,19-,20-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 435.90 g/mol, XLogP of -0.80, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10433130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).