1,1-diphenyl-2-[(1S)-1-phenylethyl]isoindol-2-ium

C28H24N+ — CID 132566214

IUPAC1,1-diphenyl-2-[(1S)-1-phenylethyl]isoindol-2-ium
SMILESC[C@@H](c1ccccc1)[N+]1=Cc2ccccc2C1(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H24N/c1-22(23-13-5-2-6-14-23)29-21-24-15-11-12-20-27(24)28(29,25-16-7-3-8-17-25)26-18-9-4-10-19-26/h2-22H,1H3/q+1/t22-/m0/s1
InChIKeySAHTZEBMUIZCOL-QFIPXVFZSA-N
MW374.51 g/mol
LogP6.18
Rot. Bonds4

About 1,1-diphenyl-2-[(1S)-1-phenylethyl]isoindol-2-ium

1,1-diphenyl-2-[(1S)-1-phenylethyl]isoindol-2-ium (PubChem CID 132566214) has the molecular formula C28H24N+ and a molecular weight of 374.51 g/mol. Its IUPAC name is 1,1-diphenyl-2-[(1S)-1-phenylethyl]isoindol-2-ium.

Molecular Properties

Compound Name1,1-diphenyl-2-[(1S)-1-phenylethyl]isoindol-2-ium
PubChem CID132566214
Molecular FormulaC28H24N+
Molecular Weight374.51 g/mol
Exact Mass374.19
IUPAC Name1,1-diphenyl-2-[(1S)-1-phenylethyl]isoindol-2-ium
SMILESC[C@@H](c1ccccc1)[N+]1=Cc2ccccc2C1(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H24N/c1-22(23-13-5-2-6-14-23)29-21-24-15-11-12-20-27(24)28(29,25-16-7-3-8-17-25)26-18-9-4-10-19-26/h2-22H,1H3/q+1/t22-/m0/s1
InChIKeySAHTZEBMUIZCOL-QFIPXVFZSA-N
XLogP6.18
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.51
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(1-phenylethyl)pyridin-1-ium bromide
CID 70404248
3,3-difluoro-4-[(1S)-1-phenylethyl]-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene
CID 139178890
(1S)-1-phenylethanol
CID 157125626
1,3-bis[(1S)-1-phenylethyl]imidazol-1-ium tetrafluoroborate
CID 162422674
4-ethyl-1-(1-phenylethyl)pyridin-1-ium bromide
CID 160870946
benzene;cumene
CID 157215889
1-phenylethylbenzene
CID 142851428
1-phenylethylbenzene
CID 11918
cumene
CID 161227923
propan-2-ylcyclodecapentaene
CID 123508933
(1R)-1-phenyl-N,N-bis[(1R)-1-phenylethyl]ethanamine;(1S)-1-phenyl-N,N-bis[(1S)-1-phenylethyl]ethanamine
CID 139197887
tris(1-phenylethanethiolate);yttrium(3+)
CID 173343730

Frequently Asked Questions

What is the IUPAC name of 1,1-diphenyl-2-[(1S)-1-phenylethyl]isoindol-2-ium?
The IUPAC name of 1,1-diphenyl-2-[(1S)-1-phenylethyl]isoindol-2-ium (CID 132566214) is 1,1-diphenyl-2-[(1S)-1-phenylethyl]isoindol-2-ium.
What is the SMILES notation for 1,1-diphenyl-2-[(1S)-1-phenylethyl]isoindol-2-ium?
The canonical SMILES for 1,1-diphenyl-2-[(1S)-1-phenylethyl]isoindol-2-ium is C[C@@H](c1ccccc1)[N+]1=Cc2ccccc2C1(c1ccccc1)c1ccccc1.
What is the InChIKey of 1,1-diphenyl-2-[(1S)-1-phenylethyl]isoindol-2-ium?
The InChIKey is SAHTZEBMUIZCOL-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H24N/c1-22(23-13-5-2-6-14-23)29-21-24-15-11-12-20-27(24)28(29,25-16-7-3-8-17-25)26-18-9-4-10-19-26/h2-22H,1H3/q+1/t22-/m0/s1.
What are the key properties of 1,1-diphenyl-2-[(1S)-1-phenylethyl]isoindol-2-ium?
1,1-diphenyl-2-[(1S)-1-phenylethyl]isoindol-2-ium has a molecular weight of 374.51 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diphenyl-2-[(1S)-1-phenylethyl]isoindol-2-ium is sourced from PubChem (CID 132566214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).