5,9,13,17-tetramethyl-1-(2-methylpiperazin-1-yl)octadeca-4,8,12,16-tetraen-1-one

C27H46N2O — CID 70471801

IUPAC5,9,13,17-tetramethyl-1-(2-methylpiperazin-1-yl)octadeca-4,8,12,16-tetraen-1-one
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(=O)N1CCNCC1C
InChIInChI=1S/C27H46N2O/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-27(30)29-20-19-28-21-26(29)6/h11,13,15,17,26,28H,7-10,12,14,16,18-21H2,1-6H3
InChIKeyRWDGXHIVAQGNRI-UHFFFAOYSA-N
MW414.68 g/mol
LogP6.73
Rot. Bonds12

About 5,9,13,17-tetramethyl-1-(2-methylpiperazin-1-yl)octadeca-4,8,12,16-tetraen-1-one

5,9,13,17-tetramethyl-1-(2-methylpiperazin-1-yl)octadeca-4,8,12,16-tetraen-1-one (PubChem CID 70471801) has the molecular formula C27H46N2O and a molecular weight of 414.68 g/mol. Its IUPAC name is 5,9,13,17-tetramethyl-1-(2-methylpiperazin-1-yl)octadeca-4,8,12,16-tetraen-1-one.

Molecular Properties

Compound Name5,9,13,17-tetramethyl-1-(2-methylpiperazin-1-yl)octadeca-4,8,12,16-tetraen-1-one
PubChem CID70471801
Molecular FormulaC27H46N2O
Molecular Weight414.68 g/mol
Exact Mass414.36
IUPAC Name5,9,13,17-tetramethyl-1-(2-methylpiperazin-1-yl)octadeca-4,8,12,16-tetraen-1-one
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(=O)N1CCNCC1C
InChIInChI=1S/C27H46N2O/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-27(30)29-20-19-28-21-26(29)6/h11,13,15,17,26,28H,7-10,12,14,16,18-21H2,1-6H3
InChIKeyRWDGXHIVAQGNRI-UHFFFAOYSA-N
XLogP6.73
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.68
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E,6E,10E)-3,7,11,15-tetramethyl-1-piperazin-1-ylhexadeca-2,6,10,14-tetraen-1-one
CID 70430197
1-(2-methylpiperazin-1-yl)propan-1-one
CID 10820824
3-(dimethylamino)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
CID 82755732
5,5-dimethyl-1-(2-methylpiperazin-1-yl)hexan-1-one
CID 115273038
[2-[(2R)-2-methylpiperazin-1-yl]-2-oxoethyl] acetate
CID 146597799
1-[(2S)-2-methylpiperazin-1-yl]ethanone
CID 54446440
1-[(2R)-2-methylpiperazin-1-yl]ethanone
CID 55300442
3-methyl-1-[(2S)-2-methylpiperazin-1-yl]but-2-en-1-one
CID 82704652
3,4-dimethyl-1-(2-methylpiperazin-1-yl)pentan-1-one
CID 119473625
4-ethoxy-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one
CID 82705112
3-cyclohexyl-1-(2-methylpiperazin-1-yl)propan-1-one
CID 62672939
2-(dimethylamino)-1-(2-methylpiperazin-1-yl)ethanone
CID 79001882

Frequently Asked Questions

What is the IUPAC name of 5,9,13,17-tetramethyl-1-(2-methylpiperazin-1-yl)octadeca-4,8,12,16-tetraen-1-one?
The IUPAC name of 5,9,13,17-tetramethyl-1-(2-methylpiperazin-1-yl)octadeca-4,8,12,16-tetraen-1-one (CID 70471801) is 5,9,13,17-tetramethyl-1-(2-methylpiperazin-1-yl)octadeca-4,8,12,16-tetraen-1-one.
What is the SMILES notation for 5,9,13,17-tetramethyl-1-(2-methylpiperazin-1-yl)octadeca-4,8,12,16-tetraen-1-one?
The canonical SMILES for 5,9,13,17-tetramethyl-1-(2-methylpiperazin-1-yl)octadeca-4,8,12,16-tetraen-1-one is CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(=O)N1CCNCC1C.
What is the InChIKey of 5,9,13,17-tetramethyl-1-(2-methylpiperazin-1-yl)octadeca-4,8,12,16-tetraen-1-one?
The InChIKey is RWDGXHIVAQGNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N2O/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-27(30)29-20-19-28-21-26(29)6/h11,13,15,17,26,28H,7-10,12,14,16,18-21H2,1-6H3.
What are the key properties of 5,9,13,17-tetramethyl-1-(2-methylpiperazin-1-yl)octadeca-4,8,12,16-tetraen-1-one?
5,9,13,17-tetramethyl-1-(2-methylpiperazin-1-yl)octadeca-4,8,12,16-tetraen-1-one has a molecular weight of 414.68 g/mol, XLogP of 6.73, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9,13,17-tetramethyl-1-(2-methylpiperazin-1-yl)octadeca-4,8,12,16-tetraen-1-one is sourced from PubChem (CID 70471801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).