(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

C28H23BrN2O2 — CID 10458599

IUPAC(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
SMILES[Br-].c1ccc(Cn2cc[n+]3c2[C@@H]2c4ccccc4[C@H]3CC2(c2ccoc2)c2ccoc2)cc1
InChIInChI=1S/C28H23N2O2.BrH/c1-2-6-20(7-3-1)17-29-12-13-30-25-16-28(21-10-14-31-18-21,22-11-15-32-19-22)26(27(29)30)24-9-5-4-8-23(24)25;/h1-15,18-19,25-26H,16-17H2;1H/q+1;/p-1/t25-,26+;/m1./s1
InChIKeyXWKDRNDDNCMOBC-QGLFPKSOSA-M
MW499.41 g/mol
LogP2.44
Rot. Bonds4

About (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

(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 (PubChem CID 10458599) has the molecular formula C28H23BrN2O2 and a molecular weight of 499.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10458599
Molecular FormulaC28H23BrN2O2
Molecular Weight499.41 g/mol
Exact Mass498.09
IUPAC Name(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
SMILES[Br-].c1ccc(Cn2cc[n+]3c2[C@@H]2c4ccccc4[C@H]3CC2(c2ccoc2)c2ccoc2)cc1
InChIInChI=1S/C28H23N2O2.BrH/c1-2-6-20(7-3-1)17-29-12-13-30-25-16-28(21-10-14-31-18-21,22-11-15-32-19-22)26(27(29)30)24-9-5-4-8-23(24)25;/h1-15,18-19,25-26H,16-17H2;1H/q+1;/p-1/t25-,26+;/m1./s1
InChIKeyXWKDRNDDNCMOBC-QGLFPKSOSA-M
XLogP2.44
TPSA35.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.41
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
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
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
10-benzyl-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene;hydrochloride
CID 69032798
1-benzyl-2-chloroimidazole
CID 11629752
N-(1-benzyl-2-pyridinylidene)-2-(2-chlorophenyl)cyclopropane-1-carboxamide
CID 55474062
2-cyclopropyl-1-[(2,6-dichlorophenyl)methyl]-3-methylimidazol-3-ium iodide
CID 167659014
6,10-dibenzyl-3,6,10-triaza-1-azonia-8-phosphatricyclo[7.3.0.03,7]dodeca-1(9),4,7,11-tetraene
CID 139186156

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [Br-].c1ccc(Cn2cc[n+]3c2[C@@H]2c4ccccc4[C@H]3CC2(c2ccoc2)c2ccoc2)cc1.
What is the InChIKey of (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?
The InChIKey is XWKDRNDDNCMOBC-QGLFPKSOSA-M. The full InChI is InChI=1S/C28H23N2O2.BrH/c1-2-6-20(7-3-1)17-29-12-13-30-25-16-28(21-10-14-31-18-21,22-11-15-32-19-22)26(27(29)30)24-9-5-4-8-23(24)25;/h1-15,18-19,25-26H,16-17H2;1H/q+1;/p-1/t25-,26+;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 499.41 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10458599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).