1-benzhydrylidene-3,5,6,7,8,8a-hexahydro-2H-indolizine;bromoethane

C23H28BrN — CID 70594887

IUPAC1-benzhydrylidene-3,5,6,7,8,8a-hexahydro-2H-indolizine;bromoethane
SMILESCCBr.c1ccc(C(=C2CCN3CCCCC23)c2ccccc2)cc1
InChIInChI=1S/C21H23N.C2H5Br/c1-3-9-17(10-4-1)21(18-11-5-2-6-12-18)19-14-16-22-15-8-7-13-20(19)22;1-2-3/h1-6,9-12,20H,7-8,13-16H2;2H2,1H3
InChIKeyUMZOTETUQVFUIS-UHFFFAOYSA-N
MW398.39 g/mol
LogP6.15
Rot. Bonds2

About 1-benzhydrylidene-3,5,6,7,8,8a-hexahydro-2H-indolizine;bromoethane

1-benzhydrylidene-3,5,6,7,8,8a-hexahydro-2H-indolizine;bromoethane (PubChem CID 70594887) has the molecular formula C23H28BrN and a molecular weight of 398.39 g/mol. Its IUPAC name is 1-benzhydrylidene-3,5,6,7,8,8a-hexahydro-2H-indolizine;bromoethane.

Molecular Properties

Compound Name1-benzhydrylidene-3,5,6,7,8,8a-hexahydro-2H-indolizine;bromoethane
PubChem CID70594887
Molecular FormulaC23H28BrN
Molecular Weight398.39 g/mol
Exact Mass397.14
IUPAC Name1-benzhydrylidene-3,5,6,7,8,8a-hexahydro-2H-indolizine;bromoethane
SMILESCCBr.c1ccc(C(=C2CCN3CCCCC23)c2ccccc2)cc1
InChIInChI=1S/C21H23N.C2H5Br/c1-3-9-17(10-4-1)21(18-11-5-2-6-12-18)19-14-16-22-15-8-7-13-20(19)22;1-2-3/h1-6,9-12,20H,7-8,13-16H2;2H2,1H3
InChIKeyUMZOTETUQVFUIS-UHFFFAOYSA-N
XLogP6.15
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.39
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydrylidene-3,5,6,7,8,8a-hexahydro-2H-indolizine;bromoethane?
The IUPAC name of 1-benzhydrylidene-3,5,6,7,8,8a-hexahydro-2H-indolizine;bromoethane (CID 70594887) is 1-benzhydrylidene-3,5,6,7,8,8a-hexahydro-2H-indolizine;bromoethane.
What is the SMILES notation for 1-benzhydrylidene-3,5,6,7,8,8a-hexahydro-2H-indolizine;bromoethane?
The canonical SMILES for 1-benzhydrylidene-3,5,6,7,8,8a-hexahydro-2H-indolizine;bromoethane is CCBr.c1ccc(C(=C2CCN3CCCCC23)c2ccccc2)cc1.
What is the InChIKey of 1-benzhydrylidene-3,5,6,7,8,8a-hexahydro-2H-indolizine;bromoethane?
The InChIKey is UMZOTETUQVFUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N.C2H5Br/c1-3-9-17(10-4-1)21(18-11-5-2-6-12-18)19-14-16-22-15-8-7-13-20(19)22;1-2-3/h1-6,9-12,20H,7-8,13-16H2;2H2,1H3.
What are the key properties of 1-benzhydrylidene-3,5,6,7,8,8a-hexahydro-2H-indolizine;bromoethane?
1-benzhydrylidene-3,5,6,7,8,8a-hexahydro-2H-indolizine;bromoethane has a molecular weight of 398.39 g/mol, XLogP of 6.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydrylidene-3,5,6,7,8,8a-hexahydro-2H-indolizine;bromoethane is sourced from PubChem (CID 70594887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).