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

C21H16ClN3O6 — CID 10388600

IUPAC4-[(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
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc2c(c1)[C@H]1c3cccc[n+]3[C@@H]2CC1(c1cocn1)c1cocn1
InChIInChI=1S/C21H16N3O2.ClHO4/c1-2-6-15-14(5-1)17-9-21(18-10-25-12-22-18,19-11-26-13-23-19)20(15)16-7-3-4-8-24(16)17;2-1(3,4)5/h1-8,10-13,17,20H,9H2;(H,2,3,4,5)/q+1;/p-1/t17-,20+;/m1./s1
InChIKeyMDDLPJJLHPDCMI-XLCHORMMSA-M
MW441.83 g/mol
LogP-1.38
Rot. Bonds2

About 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

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 (PubChem CID 10388600) has the molecular formula C21H16ClN3O6 and a molecular weight of 441.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID10388600
Molecular FormulaC21H16ClN3O6
Molecular Weight441.83 g/mol
Exact Mass441.07
IUPAC Name4-[(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
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc2c(c1)[C@H]1c3cccc[n+]3[C@@H]2CC1(c1cocn1)c1cocn1
InChIInChI=1S/C21H16N3O2.ClHO4/c1-2-6-15-14(5-1)17-9-21(18-10-25-12-22-18,19-11-26-13-23-19)20(15)16-7-3-4-8-24(16)17;2-1(3,4)5/h1-8,10-13,17,20H,9H2;(H,2,3,4,5)/q+1;/p-1/t17-,20+;/m1./s1
InChIKeyMDDLPJJLHPDCMI-XLCHORMMSA-M
XLogP-1.38
TPSA148.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.83
LogP ≤ 5-1.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(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,8R)-16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride
CID 10474624
(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
16,16-bis(1H-pyrazol-5-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
CID 15195254
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
10-(chloromethyl)-16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
CID 15281347
16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaen-4-ol
CID 15281316
16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaen-4-ol chloride
CID 15281315
16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaen-3-ol
CID 15281319
(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
(1R,8R)-14,14-bis(furan-3-yl)-12-(naphthalen-1-ylmethyl)-12-aza-9-azoniatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9(13),10-pentaene chloride
CID 10323871
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [O-][Cl+3]([O-])([O-])[O-].c1ccc2c(c1)[C@H]1c3cccc[n+]3[C@@H]2CC1(c1cocn1)c1cocn1.
What is the InChIKey of 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?
The InChIKey is MDDLPJJLHPDCMI-XLCHORMMSA-M. The full InChI is InChI=1S/C21H16N3O2.ClHO4/c1-2-6-15-14(5-1)17-9-21(18-10-25-12-22-18,19-11-26-13-23-19)20(15)16-7-3-4-8-24(16)17;2-1(3,4)5/h1-8,10-13,17,20H,9H2;(H,2,3,4,5)/q+1;/p-1/t17-,20+;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 441.83 g/mol, XLogP of -1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10388600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).