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

C30H51ClN2O — CID 18598235

IUPAC1-[1-(4-chlorobutyl)-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)CCN1CCCCCl
InChIInChI=1S/C30H51ClN2O/c1-25(2)12-9-13-26(3)14-10-15-27(4)16-11-17-28(5)18-21-32-22-23-33(20-8-7-19-31)30(24-32)29(6)34/h12,14,16,18,30H,7-11,13,15,17,19-24H2,1-6H3/b26-14+,27-16+,28-18+
InChIKeyFYSKCNJGQJQKOF-RWGYFCLOSA-N
MW491.20 g/mol
LogP7.73
Rot. Bonds16

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

1-[1-(4-chlorobutyl)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone (PubChem CID 18598235) has the molecular formula C30H51ClN2O and a molecular weight of 491.20 g/mol. Its IUPAC name is 1-[1-(4-chlorobutyl)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-(4-chlorobutyl)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone
PubChem CID18598235
Molecular FormulaC30H51ClN2O
Molecular Weight491.20 g/mol
Exact Mass490.37
IUPAC Name1-[1-(4-chlorobutyl)-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)CCN1CCCCCl
InChIInChI=1S/C30H51ClN2O/c1-25(2)12-9-13-26(3)14-10-15-27(4)16-11-17-28(5)18-21-32-22-23-33(20-8-7-19-31)30(24-32)29(6)34/h12,14,16,18,30H,7-11,13,15,17,19-24H2,1-6H3/b26-14+,27-16+,28-18+
InChIKeyFYSKCNJGQJQKOF-RWGYFCLOSA-N
XLogP7.73
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.20
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorobutyl)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone?
The IUPAC name of 1-[1-(4-chlorobutyl)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone (CID 18598235) is 1-[1-(4-chlorobutyl)-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-(4-chlorobutyl)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone?
The canonical SMILES for 1-[1-(4-chlorobutyl)-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)CCN1CCCCCl.
What is the InChIKey of 1-[1-(4-chlorobutyl)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone?
The InChIKey is FYSKCNJGQJQKOF-RWGYFCLOSA-N. The full InChI is InChI=1S/C30H51ClN2O/c1-25(2)12-9-13-26(3)14-10-15-27(4)16-11-17-28(5)18-21-32-22-23-33(20-8-7-19-31)30(24-32)29(6)34/h12,14,16,18,30H,7-11,13,15,17,19-24H2,1-6H3/b26-14+,27-16+,28-18+.
What are the key properties of 1-[1-(4-chlorobutyl)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone?
1-[1-(4-chlorobutyl)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone has a molecular weight of 491.20 g/mol, XLogP of 7.73, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorobutyl)-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazin-2-yl]ethanone is sourced from PubChem (CID 18598235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).