2-(4-phenyl-1,3-dihydroisochromen-4-yl)-N-(4-phenylhexyl)ethanimine;hydrochloride

C29H34ClNO — CID 67667323

IUPAC2-(4-phenyl-1,3-dihydroisochromen-4-yl)-N-(4-phenylhexyl)ethanimine;hydrochloride
SMILESCCC(CCC/N=C/CC1(c2ccccc2)COCc2ccccc21)c1ccccc1.Cl
InChIInChI=1S/C29H33NO.ClH/c1-2-24(25-12-5-3-6-13-25)15-11-20-30-21-19-29(27-16-7-4-8-17-27)23-31-22-26-14-9-10-18-28(26)29;/h3-10,12-14,16-18,21,24H,2,11,15,19-20,22-23H2,1H3;1H/b30-21+;
InChIKeyLKIPIYYIYMGYHV-IPAQGAQISA-N
MW448.05 g/mol
LogP7.36
Rot. Bonds9

About 2-(4-phenyl-1,3-dihydroisochromen-4-yl)-N-(4-phenylhexyl)ethanimine;hydrochloride

2-(4-phenyl-1,3-dihydroisochromen-4-yl)-N-(4-phenylhexyl)ethanimine;hydrochloride (PubChem CID 67667323) has the molecular formula C29H34ClNO and a molecular weight of 448.05 g/mol. Its IUPAC name is 2-(4-phenyl-1,3-dihydroisochromen-4-yl)-N-(4-phenylhexyl)ethanimine;hydrochloride.

Molecular Properties

Compound Name2-(4-phenyl-1,3-dihydroisochromen-4-yl)-N-(4-phenylhexyl)ethanimine;hydrochloride
PubChem CID67667323
Molecular FormulaC29H34ClNO
Molecular Weight448.05 g/mol
Exact Mass447.23
IUPAC Name2-(4-phenyl-1,3-dihydroisochromen-4-yl)-N-(4-phenylhexyl)ethanimine;hydrochloride
SMILESCCC(CCC/N=C/CC1(c2ccccc2)COCc2ccccc21)c1ccccc1.Cl
InChIInChI=1S/C29H33NO.ClH/c1-2-24(25-12-5-3-6-13-25)15-11-20-30-21-19-29(27-16-7-4-8-17-27)23-31-22-26-14-9-10-18-28(26)29;/h3-10,12-14,16-18,21,24H,2,11,15,19-20,22-23H2,1H3;1H/b30-21+;
InChIKeyLKIPIYYIYMGYHV-IPAQGAQISA-N
XLogP7.36
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.05
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-phenyl-1,3-dihydroisochromen-4-yl)-N-(4-phenylhexyl)ethanimine;hydrochloride?
The IUPAC name of 2-(4-phenyl-1,3-dihydroisochromen-4-yl)-N-(4-phenylhexyl)ethanimine;hydrochloride (CID 67667323) is 2-(4-phenyl-1,3-dihydroisochromen-4-yl)-N-(4-phenylhexyl)ethanimine;hydrochloride.
What is the SMILES notation for 2-(4-phenyl-1,3-dihydroisochromen-4-yl)-N-(4-phenylhexyl)ethanimine;hydrochloride?
The canonical SMILES for 2-(4-phenyl-1,3-dihydroisochromen-4-yl)-N-(4-phenylhexyl)ethanimine;hydrochloride is CCC(CCC/N=C/CC1(c2ccccc2)COCc2ccccc21)c1ccccc1.Cl.
What is the InChIKey of 2-(4-phenyl-1,3-dihydroisochromen-4-yl)-N-(4-phenylhexyl)ethanimine;hydrochloride?
The InChIKey is LKIPIYYIYMGYHV-IPAQGAQISA-N. The full InChI is InChI=1S/C29H33NO.ClH/c1-2-24(25-12-5-3-6-13-25)15-11-20-30-21-19-29(27-16-7-4-8-17-27)23-31-22-26-14-9-10-18-28(26)29;/h3-10,12-14,16-18,21,24H,2,11,15,19-20,22-23H2,1H3;1H/b30-21+;.
What are the key properties of 2-(4-phenyl-1,3-dihydroisochromen-4-yl)-N-(4-phenylhexyl)ethanimine;hydrochloride?
2-(4-phenyl-1,3-dihydroisochromen-4-yl)-N-(4-phenylhexyl)ethanimine;hydrochloride has a molecular weight of 448.05 g/mol, XLogP of 7.36, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenyl-1,3-dihydroisochromen-4-yl)-N-(4-phenylhexyl)ethanimine;hydrochloride is sourced from PubChem (CID 67667323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).