2-hexyl-2,3-dihydro-1H-isoindol-2-ium bromide

C14H22BrN — CID 44660920

IUPAC2-hexyl-2,3-dihydro-1H-isoindol-2-ium bromide
SMILESCCCCCC[NH+]1Cc2ccccc2C1.[Br-]
InChIInChI=1S/C14H21N.BrH/c1-2-3-4-7-10-15-11-13-8-5-6-9-14(13)12-15;/h5-6,8-9H,2-4,7,10-12H2,1H3;1H
InChIKeySCFVAEQHZSNIAI-UHFFFAOYSA-N
MW284.24 g/mol
LogP-0.83
Rot. Bonds5

About 2-hexyl-2,3-dihydro-1H-isoindol-2-ium bromide

2-hexyl-2,3-dihydro-1H-isoindol-2-ium bromide (PubChem CID 44660920) has the molecular formula C14H22BrN and a molecular weight of 284.24 g/mol. Its IUPAC name is 2-hexyl-2,3-dihydro-1H-isoindol-2-ium bromide.

Molecular Properties

Compound Name2-hexyl-2,3-dihydro-1H-isoindol-2-ium bromide
PubChem CID44660920
Molecular FormulaC14H22BrN
Molecular Weight284.24 g/mol
Exact Mass283.09
IUPAC Name2-hexyl-2,3-dihydro-1H-isoindol-2-ium bromide
SMILESCCCCCC[NH+]1Cc2ccccc2C1.[Br-]
InChIInChI=1S/C14H21N.BrH/c1-2-3-4-7-10-15-11-13-8-5-6-9-14(13)12-15;/h5-6,8-9H,2-4,7,10-12H2,1H3;1H
InChIKeySCFVAEQHZSNIAI-UHFFFAOYSA-N
XLogP-0.83
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 5-0.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 174789372
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2-undecyl-3,4-dihydro-1H-isoquinoline
CID 76900260
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CID 173308514
heptadecane;triphenylphosphanium;bromide
CID 18781891
(1R)-1-hexadecyl-2,3-dihydro-1H-indene
CID 98094176
1-dodecyl-3-naphthalen-1-yl-1,2-dihydroimidazol-1-ium bromide
CID 121349322
benzene;heptane;hexane;toluene
CID 160959480
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CID 157306102
bis(9H-fluorene);pentane
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CID 102512718

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-2,3-dihydro-1H-isoindol-2-ium bromide?
The IUPAC name of 2-hexyl-2,3-dihydro-1H-isoindol-2-ium bromide (CID 44660920) is 2-hexyl-2,3-dihydro-1H-isoindol-2-ium bromide.
What is the SMILES notation for 2-hexyl-2,3-dihydro-1H-isoindol-2-ium bromide?
The canonical SMILES for 2-hexyl-2,3-dihydro-1H-isoindol-2-ium bromide is CCCCCC[NH+]1Cc2ccccc2C1.[Br-].
What is the InChIKey of 2-hexyl-2,3-dihydro-1H-isoindol-2-ium bromide?
The InChIKey is SCFVAEQHZSNIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N.BrH/c1-2-3-4-7-10-15-11-13-8-5-6-9-14(13)12-15;/h5-6,8-9H,2-4,7,10-12H2,1H3;1H.
What are the key properties of 2-hexyl-2,3-dihydro-1H-isoindol-2-ium bromide?
2-hexyl-2,3-dihydro-1H-isoindol-2-ium bromide has a molecular weight of 284.24 g/mol, XLogP of -0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-2,3-dihydro-1H-isoindol-2-ium bromide is sourced from PubChem (CID 44660920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).