6-bromo-4-phenyl-2,2-dipropyl-1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium bromide

C24H29Br2N — CID 138374022

IUPAC6-bromo-4-phenyl-2,2-dipropyl-1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium bromide
SMILESCCC[N+]1(CCC)CC2=Cc3ccc(Br)cc3C(c3ccccc3)C2C1.[Br-]
InChIInChI=1S/C24H29BrN.BrH/c1-3-12-26(13-4-2)16-20-14-19-10-11-21(25)15-22(19)24(23(20)17-26)18-8-6-5-7-9-18;/h5-11,14-15,23-24H,3-4,12-13,16-17H2,1-2H3;1H/q+1;/p-1
InChIKeyBQOWARRWRXGMNM-UHFFFAOYSA-M
MW491.31 g/mol
LogP3.25
Rot. Bonds5

About 6-bromo-4-phenyl-2,2-dipropyl-1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium bromide

6-bromo-4-phenyl-2,2-dipropyl-1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium bromide (PubChem CID 138374022) has the molecular formula C24H29Br2N and a molecular weight of 491.31 g/mol. Its IUPAC name is 6-bromo-4-phenyl-2,2-dipropyl-1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium bromide.

Molecular Properties

Compound Name6-bromo-4-phenyl-2,2-dipropyl-1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium bromide
PubChem CID138374022
Molecular FormulaC24H29Br2N
Molecular Weight491.31 g/mol
Exact Mass489.07
IUPAC Name6-bromo-4-phenyl-2,2-dipropyl-1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium bromide
SMILESCCC[N+]1(CCC)CC2=Cc3ccc(Br)cc3C(c3ccccc3)C2C1.[Br-]
InChIInChI=1S/C24H29BrN.BrH/c1-3-12-26(13-4-2)16-20-14-19-10-11-21(25)15-22(19)24(23(20)17-26)18-8-6-5-7-9-18;/h5-11,14-15,23-24H,3-4,12-13,16-17H2,1-2H3;1H/q+1;/p-1
InChIKeyBQOWARRWRXGMNM-UHFFFAOYSA-M
XLogP3.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.31
LogP ≤ 53.25
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

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
(7aR)-9,9-dipropyl-7,7a,8,10-tetrahydronaphtho[1,2-f]isoindol-9-ium
CID 7302217
N-[(3-bromophenyl)methyl]-2-phenylcyclohexan-1-amine
CID 63454758
[(3S,4R)-6-bromo-2-oxo-4-phenyl-3,4-dihydro-1H-quinolin-3-yl]-diethylazanium
CID 7438739
7-bromo-5-phenyl-4-propyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 122635762
4-bromo-2-methyl-N-(2-phenylcyclohexyl)aniline
CID 43758826
1-bromo-3-(2-propylcyclopropyl)benzene
CID 142794167
5-bromo-3-phenyl-2,3-dihydro-1H-indole
CID 177342618
(4S)-6-bromo-4-phenyl-1,2,3,4-tetrahydroquinazoline
CID 102600264
1-(7-bromo-5-phenyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)propan-1-one
CID 67354176
8-bromo-2-chloro-4-methyl-3-phenyl-4,5-dihydro-3H-1-benzazepine
CID 126659290
ethyl (2R,3R)-6-bromo-3-phenyl-2,3-dihydro-1-benzofuran-2-carboxylate
CID 71519814

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-phenyl-2,2-dipropyl-1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium bromide?
The IUPAC name of 6-bromo-4-phenyl-2,2-dipropyl-1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium bromide (CID 138374022) is 6-bromo-4-phenyl-2,2-dipropyl-1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium bromide.
What is the SMILES notation for 6-bromo-4-phenyl-2,2-dipropyl-1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium bromide?
The canonical SMILES for 6-bromo-4-phenyl-2,2-dipropyl-1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium bromide is CCC[N+]1(CCC)CC2=Cc3ccc(Br)cc3C(c3ccccc3)C2C1.[Br-].
What is the InChIKey of 6-bromo-4-phenyl-2,2-dipropyl-1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium bromide?
The InChIKey is BQOWARRWRXGMNM-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H29BrN.BrH/c1-3-12-26(13-4-2)16-20-14-19-10-11-21(25)15-22(19)24(23(20)17-26)18-8-6-5-7-9-18;/h5-11,14-15,23-24H,3-4,12-13,16-17H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 6-bromo-4-phenyl-2,2-dipropyl-1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium bromide?
6-bromo-4-phenyl-2,2-dipropyl-1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium bromide has a molecular weight of 491.31 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-phenyl-2,2-dipropyl-1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium bromide is sourced from PubChem (CID 138374022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).