6-bromo-3'-methyl-4-phenylspiro[1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium-2,4'-1,4-oxazinan-4-ium] bromide

C23H25Br2NO — CID 138374028

IUPAC6-bromo-3'-methyl-4-phenylspiro[1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium-2,4'-1,4-oxazinan-4-ium] bromide
SMILESCC1COCC[N+]12CC1=Cc3ccc(Br)cc3C(c3ccccc3)C1C2.[Br-]
InChIInChI=1S/C23H25BrNO.BrH/c1-16-15-26-10-9-25(16)13-19-11-18-7-8-20(24)12-21(18)23(22(19)14-25)17-5-3-2-4-6-17;/h2-8,11-12,16,22-23H,9-10,13-15H2,1H3;1H/q+1;/p-1
InChIKeyAPFWVZXZTSDLNZ-UHFFFAOYSA-M
MW491.27 g/mol
LogP1.85
Rot. Bonds1

About 6-bromo-3'-methyl-4-phenylspiro[1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium-2,4'-1,4-oxazinan-4-ium] bromide

6-bromo-3'-methyl-4-phenylspiro[1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium-2,4'-1,4-oxazinan-4-ium] bromide (PubChem CID 138374028) has the molecular formula C23H25Br2NO and a molecular weight of 491.27 g/mol. Its IUPAC name is 6-bromo-3'-methyl-4-phenylspiro[1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium-2,4'-1,4-oxazinan-4-ium] bromide.

Molecular Properties

Compound Name6-bromo-3'-methyl-4-phenylspiro[1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium-2,4'-1,4-oxazinan-4-ium] bromide
PubChem CID138374028
Molecular FormulaC23H25Br2NO
Molecular Weight491.27 g/mol
Exact Mass489.03
IUPAC Name6-bromo-3'-methyl-4-phenylspiro[1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium-2,4'-1,4-oxazinan-4-ium] bromide
SMILESCC1COCC[N+]12CC1=Cc3ccc(Br)cc3C(c3ccccc3)C1C2.[Br-]
InChIInChI=1S/C23H25BrNO.BrH/c1-16-15-26-10-9-25(16)13-19-11-18-7-8-20(24)12-21(18)23(22(19)14-25)17-5-3-2-4-6-17;/h2-8,11-12,16,22-23H,9-10,13-15H2,1H3;1H/q+1;/p-1
InChIKeyAPFWVZXZTSDLNZ-UHFFFAOYSA-M
XLogP1.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.27
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 6-bromo-3'-methyl-4-phenylspiro[1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium-2,4'-1,4-oxazinan-4-ium] 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

6-bromo-4-phenyl-2,2-dipropyl-1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium bromide
CID 138374022
(3S,4R)-6-bromo-3-morpholin-4-yl-4-phenyl-3,4-dihydro-1H-quinolin-2-one
CID 1162856
8-bromo-2-chloro-4-methyl-3-phenyl-4,5-dihydro-3H-1-benzazepine
CID 126659290
4-bromo-2-[(2S,4S,5R)-3,4-dimethyl-5-phenyl-1,3-oxazolidin-2-yl]phenol
CID 26415005
3-(3-bromophenyl)oxolane
CID 66521315
(8R,10R)-5,13-dibromo-8,10-dimethyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene
CID 163273815
(4R)-4-(4-methylperoxyphenyl)-3-phenyl-3,4-dihydro-2H-chromen-7-ol
CID 166661948
(3R)-3-(5-bromo-2-methylphenyl)morpholine
CID 130632472
(3aS,4R,9bS)-8-bromo-4-phenyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 11858814
(4S)-6-bromo-4-phenyl-1,2,3,4-tetrahydroquinazoline
CID 102600264
5-bromo-3-phenyl-2,3-dihydro-1H-indole
CID 177342618
2-(7-bromo-5-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N,N-dimethylethanamine;dihydrochloride
CID 22759975

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3'-methyl-4-phenylspiro[1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium-2,4'-1,4-oxazinan-4-ium] bromide?
The IUPAC name of 6-bromo-3'-methyl-4-phenylspiro[1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium-2,4'-1,4-oxazinan-4-ium] bromide (CID 138374028) is 6-bromo-3'-methyl-4-phenylspiro[1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium-2,4'-1,4-oxazinan-4-ium] bromide.
What is the SMILES notation for 6-bromo-3'-methyl-4-phenylspiro[1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium-2,4'-1,4-oxazinan-4-ium] bromide?
The canonical SMILES for 6-bromo-3'-methyl-4-phenylspiro[1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium-2,4'-1,4-oxazinan-4-ium] bromide is CC1COCC[N+]12CC1=Cc3ccc(Br)cc3C(c3ccccc3)C1C2.[Br-].
What is the InChIKey of 6-bromo-3'-methyl-4-phenylspiro[1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium-2,4'-1,4-oxazinan-4-ium] bromide?
The InChIKey is APFWVZXZTSDLNZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H25BrNO.BrH/c1-16-15-26-10-9-25(16)13-19-11-18-7-8-20(24)12-21(18)23(22(19)14-25)17-5-3-2-4-6-17;/h2-8,11-12,16,22-23H,9-10,13-15H2,1H3;1H/q+1;/p-1.
What are the key properties of 6-bromo-3'-methyl-4-phenylspiro[1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium-2,4'-1,4-oxazinan-4-ium] bromide?
6-bromo-3'-methyl-4-phenylspiro[1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium-2,4'-1,4-oxazinan-4-ium] bromide has a molecular weight of 491.27 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3'-methyl-4-phenylspiro[1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium-2,4'-1,4-oxazinan-4-ium] bromide is sourced from PubChem (CID 138374028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).