(9bS)-3,3-dimethyl-9b-phenyl-2-propan-2-yl-5H-benzo[e]isoindol-2-ium

C23H26N+ — CID 176622652

IUPAC(9bS)-3,3-dimethyl-9b-phenyl-2-propan-2-yl-5H-benzo[e]isoindol-2-ium
SMILESCC(C)[N+]1=C[C@]2(c3ccccc3)C(=CCc3ccccc32)C1(C)C
InChIInChI=1S/C23H26N/c1-17(2)24-16-23(19-11-6-5-7-12-19)20-13-9-8-10-18(20)14-15-21(23)22(24,3)4/h5-13,15-17H,14H2,1-4H3/q+1/t23-/m1/s1
InChIKeyIZKUROOVSBGMCU-HSZRJFAPSA-N
MW316.47 g/mol
LogP4.74
Rot. Bonds2

About (9bS)-3,3-dimethyl-9b-phenyl-2-propan-2-yl-5H-benzo[e]isoindol-2-ium

(9bS)-3,3-dimethyl-9b-phenyl-2-propan-2-yl-5H-benzo[e]isoindol-2-ium (PubChem CID 176622652) has the molecular formula C23H26N+ and a molecular weight of 316.47 g/mol. Its IUPAC name is (9bS)-3,3-dimethyl-9b-phenyl-2-propan-2-yl-5H-benzo[e]isoindol-2-ium.

Molecular Properties

Compound Name(9bS)-3,3-dimethyl-9b-phenyl-2-propan-2-yl-5H-benzo[e]isoindol-2-ium
PubChem CID176622652
Molecular FormulaC23H26N+
Molecular Weight316.47 g/mol
Exact Mass316.21
IUPAC Name(9bS)-3,3-dimethyl-9b-phenyl-2-propan-2-yl-5H-benzo[e]isoindol-2-ium
SMILESCC(C)[N+]1=C[C@]2(c3ccccc3)C(=CCc3ccccc32)C1(C)C
InChIInChI=1S/C23H26N/c1-17(2)24-16-23(19-11-6-5-7-12-19)20-13-9-8-10-18(20)14-15-21(23)22(24,3)4/h5-13,15-17H,14H2,1-4H3/q+1/t23-/m1/s1
InChIKeyIZKUROOVSBGMCU-HSZRJFAPSA-N
XLogP4.74
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9bS)-3,3-dimethyl-9b-phenyl-2-propan-2-yl-5H-benzo[e]isoindol-2-ium?
The IUPAC name of (9bS)-3,3-dimethyl-9b-phenyl-2-propan-2-yl-5H-benzo[e]isoindol-2-ium (CID 176622652) is (9bS)-3,3-dimethyl-9b-phenyl-2-propan-2-yl-5H-benzo[e]isoindol-2-ium.
What is the SMILES notation for (9bS)-3,3-dimethyl-9b-phenyl-2-propan-2-yl-5H-benzo[e]isoindol-2-ium?
The canonical SMILES for (9bS)-3,3-dimethyl-9b-phenyl-2-propan-2-yl-5H-benzo[e]isoindol-2-ium is CC(C)[N+]1=C[C@]2(c3ccccc3)C(=CCc3ccccc32)C1(C)C.
What is the InChIKey of (9bS)-3,3-dimethyl-9b-phenyl-2-propan-2-yl-5H-benzo[e]isoindol-2-ium?
The InChIKey is IZKUROOVSBGMCU-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H26N/c1-17(2)24-16-23(19-11-6-5-7-12-19)20-13-9-8-10-18(20)14-15-21(23)22(24,3)4/h5-13,15-17H,14H2,1-4H3/q+1/t23-/m1/s1.
What are the key properties of (9bS)-3,3-dimethyl-9b-phenyl-2-propan-2-yl-5H-benzo[e]isoindol-2-ium?
(9bS)-3,3-dimethyl-9b-phenyl-2-propan-2-yl-5H-benzo[e]isoindol-2-ium has a molecular weight of 316.47 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (9bS)-3,3-dimethyl-9b-phenyl-2-propan-2-yl-5H-benzo[e]isoindol-2-ium is sourced from PubChem (CID 176622652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).