(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

C23H18ClNO2 — CID 10474624

IUPAC(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
SMILES[Cl-].c1ccc2c(c1)[C@H]1c3cccc[n+]3[C@H]2CC1(c1ccoc1)c1ccoc1
InChIInChI=1S/C23H18NO2.ClH/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;1H/q+1;/p-1/t21-,22-;/m0./s1
InChIKeyDPLDNNYIQKQVGL-VROPFNGYSA-M
MW375.86 g/mol
LogP1.59
Rot. Bonds2

About (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

(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 (PubChem CID 10474624) has the molecular formula C23H18ClNO2 and a molecular weight of 375.86 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10474624
Molecular FormulaC23H18ClNO2
Molecular Weight375.86 g/mol
Exact Mass375.10
IUPAC Name(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
SMILES[Cl-].c1ccc2c(c1)[C@H]1c3cccc[n+]3[C@H]2CC1(c1ccoc1)c1ccoc1
InChIInChI=1S/C23H18NO2.ClH/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;1H/q+1;/p-1/t21-,22-;/m0./s1
InChIKeyDPLDNNYIQKQVGL-VROPFNGYSA-M
XLogP1.59
TPSA30.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 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
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-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
(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
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)-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
(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
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [Cl-].c1ccc2c(c1)[C@H]1c3cccc[n+]3[C@H]2CC1(c1ccoc1)c1ccoc1.
What is the InChIKey of (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?
The InChIKey is DPLDNNYIQKQVGL-VROPFNGYSA-M. The full InChI is InChI=1S/C23H18NO2.ClH/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;1H/q+1;/p-1/t21-,22-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 375.86 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10474624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).