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

C22H23Br2NO — CID 138373993

IUPAC6-bromo-4-phenylspiro[1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium-2,4'-1,4-oxazinan-4-ium] bromide
SMILESBrc1ccc2c(c1)C(c1ccccc1)C1C[N+]3(CCOCC3)CC1=C2.[Br-]
InChIInChI=1S/C22H23BrNO.BrH/c23-19-7-6-17-12-18-14-24(8-10-25-11-9-24)15-21(18)22(20(17)13-19)16-4-2-1-3-5-16;/h1-7,12-13,21-22H,8-11,14-15H2;1H/q+1;/p-1
InChIKeyNJVZDBXEXXOPMD-UHFFFAOYSA-M
MW477.24 g/mol
LogP1.46
Rot. Bonds1

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

6-bromo-4-phenylspiro[1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium-2,4'-1,4-oxazinan-4-ium] bromide (PubChem CID 138373993) has the molecular formula C22H23Br2NO and a molecular weight of 477.24 g/mol. Its IUPAC name is 6-bromo-4-phenylspiro[1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium-2,4'-1,4-oxazinan-4-ium] bromide.

Molecular Properties

Compound Name6-bromo-4-phenylspiro[1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium-2,4'-1,4-oxazinan-4-ium] bromide
PubChem CID138373993
Molecular FormulaC22H23Br2NO
Molecular Weight477.24 g/mol
Exact Mass475.01
IUPAC Name6-bromo-4-phenylspiro[1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium-2,4'-1,4-oxazinan-4-ium] bromide
SMILESBrc1ccc2c(c1)C(c1ccccc1)C1C[N+]3(CCOCC3)CC1=C2.[Br-]
InChIInChI=1S/C22H23BrNO.BrH/c23-19-7-6-17-12-18-14-24(8-10-25-11-9-24)15-21(18)22(20(17)13-19)16-4-2-1-3-5-16;/h1-7,12-13,21-22H,8-11,14-15H2;1H/q+1;/p-1
InChIKeyNJVZDBXEXXOPMD-UHFFFAOYSA-M
XLogP1.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.24
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(3E)-3-[(2-bromophenyl)methylidene]inden-1-yl]ethyl]morpholine
CID 118332423
4-[2-[3-[(2-Bromophenyl)methylidene]inden-1-yl]ethyl]morpholine
CID 123182155
6-Bromo-2,2-dimethyl-4-phenyl-2,3,3a,4-tetra-hydro-1H-benzo[f]isoindol-2-ium bromide
CID 138373910
6-Bromo-4-phenyl-1,3,3a,4-tetrahydrospiro-[benzo[f]isoindole-2,1'-piperidin]-2-ium bromide
CID 138373991
6-Bromo-4-phenyl-2,2-dipropyl-2,3,3a,4-tetra-hydro-1H-benzo[f]isoindol-2-ium bromide
CID 138374022
6-Bromo(methyl)-4-phenyl-1,3,3a,4-tetrahydrospiro[benzo[f]isoindole-2,4'-morpholin]-2-ium bromide
CID 138374028
1-Allyl-4-phenyl-1,3,3a,4-tetrahydrospiro(benzo[f]isoindole-2,4'-morpholin)-4'-ium bromide
CID 168431954
4-((4-Bromo-2'-fluoro-[1,1'-biphenyl]-2-yl)methyl)morpholine
CID 171363825
4-[3-[4-(4-Bromophenyl)phenyl]butyl]morpholine
CID 20302096
4-[4-[4-(4-Bromophenyl)phenyl]pentyl]morpholine
CID 20302109
4-[2-[4-(4-Bromophenyl)phenyl]propyl]morpholine
CID 20302187
4-[[2-[(4-Bromophenyl)methyl]phenyl]methyl]morpholine
CID 57068996

Frequently Asked Questions

What is the IUPAC name of 6-bromo-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-4-phenylspiro[1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium-2,4'-1,4-oxazinan-4-ium] bromide (CID 138373993) is 6-bromo-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-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-4-phenylspiro[1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium-2,4'-1,4-oxazinan-4-ium] bromide is Brc1ccc2c(c1)C(c1ccccc1)C1C[N+]3(CCOCC3)CC1=C2.[Br-].
What is the InChIKey of 6-bromo-4-phenylspiro[1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium-2,4'-1,4-oxazinan-4-ium] bromide?
The InChIKey is NJVZDBXEXXOPMD-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23BrNO.BrH/c23-19-7-6-17-12-18-14-24(8-10-25-11-9-24)15-21(18)22(20(17)13-19)16-4-2-1-3-5-16;/h1-7,12-13,21-22H,8-11,14-15H2;1H/q+1;/p-1.
What are the key properties of 6-bromo-4-phenylspiro[1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium-2,4'-1,4-oxazinan-4-ium] bromide?
6-bromo-4-phenylspiro[1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium-2,4'-1,4-oxazinan-4-ium] bromide has a molecular weight of 477.24 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-phenylspiro[1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium-2,4'-1,4-oxazinan-4-ium] bromide is sourced from PubChem (CID 138373993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).