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

C23H25Br2N — CID 138373991

IUPAC6-bromo-4-phenylspiro[1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium-2,1'-azinan-1-ium] bromide
SMILESBrc1ccc2c(c1)C(c1ccccc1)C1C[N+]3(CCCCC3)CC1=C2.[Br-]
InChIInChI=1S/C23H25BrN.BrH/c24-20-10-9-18-13-19-15-25(11-5-2-6-12-25)16-22(19)23(21(18)14-20)17-7-3-1-4-8-17;/h1,3-4,7-10,13-14,22-23H,2,5-6,11-12,15-16H2;1H/q+1;/p-1
InChIKeySMYJBNBXPGTRNR-UHFFFAOYSA-M
MW475.27 g/mol
LogP2.61
Rot. Bonds1

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

6-bromo-4-phenylspiro[1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium-2,1'-azinan-1-ium] bromide (PubChem CID 138373991) has the molecular formula C23H25Br2N and a molecular weight of 475.27 g/mol. Its IUPAC name is 6-bromo-4-phenylspiro[1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium-2,1'-azinan-1-ium] bromide.

Molecular Properties

Compound Name6-bromo-4-phenylspiro[1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium-2,1'-azinan-1-ium] bromide
PubChem CID138373991
Molecular FormulaC23H25Br2N
Molecular Weight475.27 g/mol
Exact Mass473.04
IUPAC Name6-bromo-4-phenylspiro[1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium-2,1'-azinan-1-ium] bromide
SMILESBrc1ccc2c(c1)C(c1ccccc1)C1C[N+]3(CCCCC3)CC1=C2.[Br-]
InChIInChI=1S/C23H25BrN.BrH/c24-20-10-9-18-13-19-15-25(11-5-2-6-12-25)16-22(19)23(21(18)14-20)17-7-3-1-4-8-17;/h1,3-4,7-10,13-14,22-23H,2,5-6,11-12,15-16H2;1H/q+1;/p-1
InChIKeySMYJBNBXPGTRNR-UHFFFAOYSA-M
XLogP2.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.27
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-(3-Bromo-dibenzo[a,d]cyclohepten-5-ylidene)-1-methyl-piperidine
CID 23343659
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CID 122197507
1-[[(3S,4S)-1-benzyl-4-(3-bromophenyl)pyrrolidin-3-yl]methyl]-4-phenyl-piperidine
CID 489831
4-[(4-Bromophenyl)(phenyl)methylene]-1-methylpiperidine
CID 3076343
4-(4-Bromophenyl)-1-[4-(4-fluorophenyl)butyl]piperidine
CID 165176679
6-Bromo(methyl)-4-phenyl-2,3,3a,4-tetrahydro-1h-benzo[f]isoindol-2-ium bromide
CID 138115565
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-2,4'-morpholin]-2-ium bromide
CID 138373993
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
6-Bromo-3a,4-dihydrobenzo[f]isoindolinium bromide
CID 139210651
1-(4-Bromophenyl)-2-ethyl-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinoline
CID 162400381

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-phenylspiro[1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium-2,1'-azinan-1-ium] bromide?
The IUPAC name of 6-bromo-4-phenylspiro[1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium-2,1'-azinan-1-ium] bromide (CID 138373991) is 6-bromo-4-phenylspiro[1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium-2,1'-azinan-1-ium] bromide.
What is the SMILES notation for 6-bromo-4-phenylspiro[1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium-2,1'-azinan-1-ium] bromide?
The canonical SMILES for 6-bromo-4-phenylspiro[1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium-2,1'-azinan-1-ium] bromide is Brc1ccc2c(c1)C(c1ccccc1)C1C[N+]3(CCCCC3)CC1=C2.[Br-].
What is the InChIKey of 6-bromo-4-phenylspiro[1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium-2,1'-azinan-1-ium] bromide?
The InChIKey is SMYJBNBXPGTRNR-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H25BrN.BrH/c24-20-10-9-18-13-19-15-25(11-5-2-6-12-25)16-22(19)23(21(18)14-20)17-7-3-1-4-8-17;/h1,3-4,7-10,13-14,22-23H,2,5-6,11-12,15-16H2;1H/q+1;/p-1.
What are the key properties of 6-bromo-4-phenylspiro[1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium-2,1'-azinan-1-ium] bromide?
6-bromo-4-phenylspiro[1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium-2,1'-azinan-1-ium] bromide has a molecular weight of 475.27 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 0 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-2,1'-azinan-1-ium] bromide is sourced from PubChem (CID 138373991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).