17-(furan-3-yl)-20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene

C24H16NO2+ — CID 71165325

IUPAC17-(furan-3-yl)-20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene
SMILESC[n+]1c2c3c(cccc3c3ccc(-c4ccoc4)cc31)Oc1ccccc1-2
InChIInChI=1S/C24H16NO2/c1-25-20-13-15(16-11-12-26-14-16)9-10-17(20)18-6-4-8-22-23(18)24(25)19-5-2-3-7-21(19)27-22/h2-14H,1H3/q+1
InChIKeyIVEMAMSAQKQHKH-UHFFFAOYSA-N
MW350.40 g/mol
LogP5.85
Rot. Bonds1

About 17-(furan-3-yl)-20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene

17-(furan-3-yl)-20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene (PubChem CID 71165325) has the molecular formula C24H16NO2+ and a molecular weight of 350.40 g/mol. Its IUPAC name is 17-(furan-3-yl)-20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene.

Molecular Properties

Compound Name17-(furan-3-yl)-20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene
PubChem CID71165325
Molecular FormulaC24H16NO2+
Molecular Weight350.40 g/mol
Exact Mass350.12
IUPAC Name17-(furan-3-yl)-20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene
SMILESC[n+]1c2c3c(cccc3c3ccc(-c4ccoc4)cc31)Oc1ccccc1-2
InChIInChI=1S/C24H16NO2/c1-25-20-13-15(16-11-12-26-14-16)9-10-17(20)18-6-4-8-22-23(18)24(25)19-5-2-3-7-21(19)27-22/h2-14H,1H3/q+1
InChIKeyIVEMAMSAQKQHKH-UHFFFAOYSA-N
XLogP5.85
TPSA26.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.40
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

17-(methoxymethoxy)-20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene
CID 71476808
propyl 20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene-17-carboxylate
CID 71165337
20-methyl-17-thiophen-3-yl-8-thia-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene
CID 71145052
4-fluoro-20-methyl-17-[(4-oxidomorpholin-4-ium-4-yl)methyl]-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene
CID 71477432
4,16-difluoro-20-methyl-17-(1H-pyrazol-4-yl)-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaene
CID 71145604
2-[(4-fluoro-20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl)oxy]ethanolate
CID 71477435
4,18-difluoro-20-methyl-17-(1H-pyrazol-5-yl)-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene
CID 71165331
6-(6-phenanthren-2-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene
CID 90065769
8-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-11-phenylbenzo[a]carbazole
CID 177127924
3-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-5-phenylbenzo[b]carbazole
CID 170041254
5-[4-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]phenyl]-14-[10-(4-phenylphenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene
CID 166710535
9-naphthalen-1-yl-3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-15-yl)carbazole
CID 177298805

Frequently Asked Questions

What is the IUPAC name of 17-(furan-3-yl)-20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene?
The IUPAC name of 17-(furan-3-yl)-20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene (CID 71165325) is 17-(furan-3-yl)-20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene.
What is the SMILES notation for 17-(furan-3-yl)-20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene?
The canonical SMILES for 17-(furan-3-yl)-20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene is C[n+]1c2c3c(cccc3c3ccc(-c4ccoc4)cc31)Oc1ccccc1-2.
What is the InChIKey of 17-(furan-3-yl)-20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene?
The InChIKey is IVEMAMSAQKQHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16NO2/c1-25-20-13-15(16-11-12-26-14-16)9-10-17(20)18-6-4-8-22-23(18)24(25)19-5-2-3-7-21(19)27-22/h2-14H,1H3/q+1.
What are the key properties of 17-(furan-3-yl)-20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene?
17-(furan-3-yl)-20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene has a molecular weight of 350.40 g/mol, XLogP of 5.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(furan-3-yl)-20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene is sourced from PubChem (CID 71165325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).