(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

C23H18NO2+ — CID 10252655

IUPAC(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
SMILESc1ccc2c(c1)[C@H]1c3cccc[n+]3[C@@H]2CC1(c1ccoc1)c1ccoc1
InChIInChI=1S/C23H18NO2/c1-2-6-19-18(5-1)21-13-23(16-8-11-25-14-16,17-9-12-26-15-17)22(19)20-7-3-4-10-24(20)21/h1-12,14-15,21-22H,13H2/q+1/t21-,22+/m1/s1
InChIKeyPRRZGMSIGMHVJD-YADHBBJMSA-N
MW340.40 g/mol
LogP4.58
Rot. Bonds2

About (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

(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 (PubChem CID 10252655) has the molecular formula C23H18NO2+ and a molecular weight of 340.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10252655
Molecular FormulaC23H18NO2+
Molecular Weight340.40 g/mol
Exact Mass340.13
IUPAC Name(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
SMILESc1ccc2c(c1)[C@H]1c3cccc[n+]3[C@@H]2CC1(c1ccoc1)c1ccoc1
InChIInChI=1S/C23H18NO2/c1-2-6-19-18(5-1)21-13-23(16-8-11-25-14-16,17-9-12-26-15-17)22(19)20-7-3-4-10-24(20)21/h1-12,14-15,21-22H,13H2/q+1/t21-,22+/m1/s1
InChIKeyPRRZGMSIGMHVJD-YADHBBJMSA-N
XLogP4.58
TPSA30.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(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
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
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 chloride
CID 15281315
(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(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
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)-12-benzyl-14,14-bis(furan-3-yl)-12-aza-9-azoniatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9(13),10-pentaene bromide
CID 10458599
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
(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
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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is c1ccc2c(c1)[C@H]1c3cccc[n+]3[C@@H]2CC1(c1ccoc1)c1ccoc1.
What is the InChIKey of (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?
The InChIKey is PRRZGMSIGMHVJD-YADHBBJMSA-N. The full InChI is InChI=1S/C23H18NO2/c1-2-6-19-18(5-1)21-13-23(16-8-11-25-14-16,17-9-12-26-15-17)22(19)20-7-3-4-10-24(20)21/h1-12,14-15,21-22H,13H2/q+1/t21-,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 340.40 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10252655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).