6,8-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine

C21H21Cl3N2 — CID 158923065

IUPAC6,8-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine
SMILESClc1cccc(C/N=C2\Nc3c(Cl)cc(Cl)cc3CC23CCCCC3)c1
InChIInChI=1S/C21H21Cl3N2/c22-16-6-4-5-14(9-16)13-25-20-21(7-2-1-3-8-21)12-15-10-17(23)11-18(24)19(15)26-20/h4-6,9-11H,1-3,7-8,12-13H2,(H,25,26)
InChIKeyJIBVSQXQHSMXAY-UHFFFAOYSA-N
MW407.77 g/mol
LogP7.16
Rot. Bonds2

About 6,8-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine

6,8-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine (PubChem CID 158923065) has the molecular formula C21H21Cl3N2 and a molecular weight of 407.77 g/mol. Its IUPAC name is 6,8-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine.

Molecular Properties

Compound Name6,8-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine
PubChem CID158923065
Molecular FormulaC21H21Cl3N2
Molecular Weight407.77 g/mol
Exact Mass406.08
IUPAC Name6,8-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine
SMILESClc1cccc(C/N=C2\Nc3c(Cl)cc(Cl)cc3CC23CCCCC3)c1
InChIInChI=1S/C21H21Cl3N2/c22-16-6-4-5-14(9-16)13-25-20-21(7-2-1-3-8-21)12-15-10-17(23)11-18(24)19(15)26-20/h4-6,9-11H,1-3,7-8,12-13H2,(H,25,26)
InChIKeyJIBVSQXQHSMXAY-UHFFFAOYSA-N
XLogP7.16
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.77
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine?
The IUPAC name of 6,8-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine (CID 158923065) is 6,8-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine.
What is the SMILES notation for 6,8-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine?
The canonical SMILES for 6,8-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine is Clc1cccc(C/N=C2\Nc3c(Cl)cc(Cl)cc3CC23CCCCC3)c1.
What is the InChIKey of 6,8-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine?
The InChIKey is JIBVSQXQHSMXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl3N2/c22-16-6-4-5-14(9-16)13-25-20-21(7-2-1-3-8-21)12-15-10-17(23)11-18(24)19(15)26-20/h4-6,9-11H,1-3,7-8,12-13H2,(H,25,26).
What are the key properties of 6,8-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine?
6,8-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine has a molecular weight of 407.77 g/mol, XLogP of 7.16, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine is sourced from PubChem (CID 158923065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).