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

C24H19ClNO2+ — CID 15281347

IUPAC10-(chloromethyl)-16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
SMILESClCc1cccc2c1C1c3cccc[n+]3C2CC1(c1ccoc1)c1ccoc1
InChIInChI=1S/C24H19ClNO2/c25-13-16-4-3-5-19-21-12-24(17-7-10-27-14-17,18-8-11-28-15-18)23(22(16)19)20-6-1-2-9-26(20)21/h1-11,14-15,21,23H,12-13H2/q+1
InChIKeyAQJZSKVOENFNIV-UHFFFAOYSA-N
MW388.87 g/mol
LogP5.32
Rot. Bonds3

About 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

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 (PubChem CID 15281347) has the molecular formula C24H19ClNO2+ and a molecular weight of 388.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-(chloromethyl)-16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
PubChem CID15281347
Molecular FormulaC24H19ClNO2+
Molecular Weight388.87 g/mol
Exact Mass388.11
IUPAC Name10-(chloromethyl)-16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
SMILESClCc1cccc2c1C1c3cccc[n+]3C2CC1(c1ccoc1)c1ccoc1
InChIInChI=1S/C24H19ClNO2/c25-13-16-4-3-5-19-21-12-24(17-7-10-27-14-17,18-8-11-28-15-18)23(22(16)19)20-6-1-2-9-26(20)21/h1-11,14-15,21,23H,12-13H2/q+1
InChIKeyAQJZSKVOENFNIV-UHFFFAOYSA-N
XLogP5.32
TPSA30.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.87
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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(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
(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
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
3-chloro-7-(chloromethyl)-2,2-dimethyl-3H-1-benzofuran
CID 123660381
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
11-(furan-3-yl)-6,11-dihydrobenzo[b]quinolizin-5-ium-10-ol
CID 19047570
(1S,2R,9R,10S)-3,16-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 102426830

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is ClCc1cccc2c1C1c3cccc[n+]3C2CC1(c1ccoc1)c1ccoc1.
What is the InChIKey of 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?
The InChIKey is AQJZSKVOENFNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClNO2/c25-13-16-4-3-5-19-21-12-24(17-7-10-27-14-17,18-8-11-28-15-18)23(22(16)19)20-6-1-2-9-26(20)21/h1-11,14-15,21,23H,12-13H2/q+1.
What are the key properties of 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?
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 has a molecular weight of 388.87 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 15281347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).