1-[1-methyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone

C27H46N2O — CID 18598240

IUPAC1-[1-methyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone
SMILESCC(=O)C1CN(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CCN1C
InChIInChI=1S/C27H46N2O/c1-22(2)11-8-12-23(3)13-9-14-24(4)15-10-16-25(5)17-18-29-20-19-28(7)27(21-29)26(6)30/h11,13,15,17,27H,8-10,12,14,16,18-21H2,1-7H3/b23-13+,24-15+,25-17+
InChIKeyZMSVJARSOFMTBZ-HBKYZHKXSA-N
MW414.68 g/mol
LogP6.34
Rot. Bonds12

About 1-[1-methyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone

1-[1-methyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone (PubChem CID 18598240) has the molecular formula C27H46N2O and a molecular weight of 414.68 g/mol. Its IUPAC name is 1-[1-methyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-methyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone
PubChem CID18598240
Molecular FormulaC27H46N2O
Molecular Weight414.68 g/mol
Exact Mass414.36
IUPAC Name1-[1-methyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone
SMILESCC(=O)C1CN(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CCN1C
InChIInChI=1S/C27H46N2O/c1-22(2)11-8-12-23(3)13-9-14-24(4)15-10-16-25(5)17-18-29-20-19-28(7)27(21-29)26(6)30/h11,13,15,17,27H,8-10,12,14,16,18-21H2,1-7H3/b23-13+,24-15+,25-17+
InChIKeyZMSVJARSOFMTBZ-HBKYZHKXSA-N
XLogP6.34
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.68
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone?
The IUPAC name of 1-[1-methyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone (CID 18598240) is 1-[1-methyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone.
What is the SMILES notation for 1-[1-methyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone?
The canonical SMILES for 1-[1-methyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone is CC(=O)C1CN(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CCN1C.
What is the InChIKey of 1-[1-methyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone?
The InChIKey is ZMSVJARSOFMTBZ-HBKYZHKXSA-N. The full InChI is InChI=1S/C27H46N2O/c1-22(2)11-8-12-23(3)13-9-14-24(4)15-10-16-25(5)17-18-29-20-19-28(7)27(21-29)26(6)30/h11,13,15,17,27H,8-10,12,14,16,18-21H2,1-7H3/b23-13+,24-15+,25-17+.
What are the key properties of 1-[1-methyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone?
1-[1-methyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone has a molecular weight of 414.68 g/mol, XLogP of 6.34, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone is sourced from PubChem (CID 18598240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).