bromomethylbenzene;5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one;vanadium;hydroiodide

C24H31BrINO3V — CID 157104248

IUPACbromomethylbenzene;5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one;vanadium;hydroiodide
SMILESBrCc1ccccc1.COc1cc2c(cc1OC)C(=O)C(CC1CCNCC1)C2.I.[V]
InChIInChI=1S/C17H23NO3.C7H7Br.HI.V/c1-20-15-9-12-8-13(7-11-3-5-18-6-4-11)17(19)14(12)10-16(15)21-2;8-6-7-4-2-1-3-5-7;;/h9-11,13,18H,3-8H2,1-2H3;1-5H,6H2;1H;
InChIKeyYTZMSTXQYBJYAJ-UHFFFAOYSA-N
MW639.27 g/mol
LogP5.65
Rot. Bonds5

About bromomethylbenzene;5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one;vanadium;hydroiodide

bromomethylbenzene;5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one;vanadium;hydroiodide (PubChem CID 157104248) has the molecular formula C24H31BrINO3V and a molecular weight of 639.27 g/mol. Its IUPAC name is bromomethylbenzene;5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one;vanadium;hydroiodide.

Molecular Properties

Compound Namebromomethylbenzene;5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one;vanadium;hydroiodide
PubChem CID157104248
Molecular FormulaC24H31BrINO3V
Molecular Weight639.27 g/mol
Exact Mass638.00
IUPAC Namebromomethylbenzene;5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one;vanadium;hydroiodide
SMILESBrCc1ccccc1.COc1cc2c(cc1OC)C(=O)C(CC1CCNCC1)C2.I.[V]
InChIInChI=1S/C17H23NO3.C7H7Br.HI.V/c1-20-15-9-12-8-13(7-11-3-5-18-6-4-11)17(19)14(12)10-16(15)21-2;8-6-7-4-2-1-3-5-7;;/h9-11,13,18H,3-8H2,1-2H3;1-5H,6H2;1H;
InChIKeyYTZMSTXQYBJYAJ-UHFFFAOYSA-N
XLogP5.65
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.27
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bromomethylbenzene;5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one;vanadium;hydroiodide?
The IUPAC name of bromomethylbenzene;5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one;vanadium;hydroiodide (CID 157104248) is bromomethylbenzene;5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one;vanadium;hydroiodide.
What is the SMILES notation for bromomethylbenzene;5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one;vanadium;hydroiodide?
The canonical SMILES for bromomethylbenzene;5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one;vanadium;hydroiodide is BrCc1ccccc1.COc1cc2c(cc1OC)C(=O)C(CC1CCNCC1)C2.I.[V].
What is the InChIKey of bromomethylbenzene;5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one;vanadium;hydroiodide?
The InChIKey is YTZMSTXQYBJYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3.C7H7Br.HI.V/c1-20-15-9-12-8-13(7-11-3-5-18-6-4-11)17(19)14(12)10-16(15)21-2;8-6-7-4-2-1-3-5-7;;/h9-11,13,18H,3-8H2,1-2H3;1-5H,6H2;1H;.
What are the key properties of bromomethylbenzene;5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one;vanadium;hydroiodide?
bromomethylbenzene;5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one;vanadium;hydroiodide has a molecular weight of 639.27 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethylbenzene;5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one;vanadium;hydroiodide is sourced from PubChem (CID 157104248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).