1-cyclododecyl-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone

C25H37NO — CID 69212093

IUPAC1-cyclododecyl-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
SMILESCC1(C)Cc2ccccc2C(=CC(=O)C2CCCCCCCCCCC2)N1
InChIInChI=1S/C25H37NO/c1-25(2)19-21-16-12-13-17-22(21)23(26-25)18-24(27)20-14-10-8-6-4-3-5-7-9-11-15-20/h12-13,16-18,20,26H,3-11,14-15,19H2,1-2H3
InChIKeyNQQGBHYJVVZQEM-UHFFFAOYSA-N
MW367.58 g/mol
LogP6.44
Rot. Bonds2

About 1-cyclododecyl-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone

1-cyclododecyl-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone (PubChem CID 69212093) has the molecular formula C25H37NO and a molecular weight of 367.58 g/mol. Its IUPAC name is 1-cyclododecyl-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone.

Molecular Properties

Compound Name1-cyclododecyl-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
PubChem CID69212093
Molecular FormulaC25H37NO
Molecular Weight367.58 g/mol
Exact Mass367.29
IUPAC Name1-cyclododecyl-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
SMILESCC1(C)Cc2ccccc2C(=CC(=O)C2CCCCCCCCCCC2)N1
InChIInChI=1S/C25H37NO/c1-25(2)19-21-16-12-13-17-22(21)23(26-25)18-24(27)20-14-10-8-6-4-3-5-7-9-11-15-20/h12-13,16-18,20,26H,3-11,14-15,19H2,1-2H3
InChIKeyNQQGBHYJVVZQEM-UHFFFAOYSA-N
XLogP6.44
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.58
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-(6-bromo-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cycloheptylethanone
CID 22290782
1-cycloheptyl-2-(7-fluoro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
CID 69214401
2-(7-bromo-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cycloheptylethanone
CID 69212498
(2Z)-1-cyclohexyl-2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone
CID 22290928
(3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1,1,1-trifluoropropan-2-one
CID 23251449
2-(7-amino-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cycloheptylethanone
CID 69213010
1-(2-cyclohexyl-2-oxoethylidene)-3,3,6-trimethyl-2,4-dihydroisoquinoline-7-carbaldehyde
CID 72628989
2-(7-amino-6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cyclohexylethanone
CID 69212832
1-cycloheptyl-2-[3,3,6-trimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone
CID 69212015
methyl 3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanoate
CID 5172752
2-[7-(aminomethyl)-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene]-1-cycloheptylethanone
CID 69213567
1-(2-cycloheptyl-2-oxoethylidene)-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinoline-7-carboxylic acid
CID 69214676

Frequently Asked Questions

What is the IUPAC name of 1-cyclododecyl-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?
The IUPAC name of 1-cyclododecyl-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone (CID 69212093) is 1-cyclododecyl-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone.
What is the SMILES notation for 1-cyclododecyl-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?
The canonical SMILES for 1-cyclododecyl-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone is CC1(C)Cc2ccccc2C(=CC(=O)C2CCCCCCCCCCC2)N1.
What is the InChIKey of 1-cyclododecyl-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?
The InChIKey is NQQGBHYJVVZQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO/c1-25(2)19-21-16-12-13-17-22(21)23(26-25)18-24(27)20-14-10-8-6-4-3-5-7-9-11-15-20/h12-13,16-18,20,26H,3-11,14-15,19H2,1-2H3.
What are the key properties of 1-cyclododecyl-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?
1-cyclododecyl-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone has a molecular weight of 367.58 g/mol, XLogP of 6.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclododecyl-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone is sourced from PubChem (CID 69212093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).