1-[2,2,4-trimethyl-6-[(5E,9E)-6,10,14-trimethyl-1-(4-methylphenyl)sulfonylpentadeca-5,9,13-trienyl]quinolin-1-yl]ethanone

C39H53NO3S — CID 15291752

IUPAC1-[2,2,4-trimethyl-6-[(5E,9E)-6,10,14-trimethyl-1-(4-methylphenyl)sulfonylpentadeca-5,9,13-trienyl]quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(C(CCC/C=C(\C)CC/C=C(\C)CCC=C(C)C)S(=O)(=O)c3ccc(C)cc3)cc2C(C)=CC1(C)C
InChIInChI=1S/C39H53NO3S/c1-28(2)14-12-16-30(4)18-13-17-29(3)15-10-11-19-38(44(42,43)35-23-20-31(5)21-24-35)34-22-25-37-36(26-34)32(6)27-39(8,9)40(37)33(7)41/h14-15,18,20-27,38H,10-13,16-17,19H2,1-9H3/b29-15+,30-18+
InChIKeyCBTCJOWJVQAAEI-DZDSZKGDSA-N
MW615.92 g/mol
LogP10.65
Rot. Bonds13

About 1-[2,2,4-trimethyl-6-[(5E,9E)-6,10,14-trimethyl-1-(4-methylphenyl)sulfonylpentadeca-5,9,13-trienyl]quinolin-1-yl]ethanone

1-[2,2,4-trimethyl-6-[(5E,9E)-6,10,14-trimethyl-1-(4-methylphenyl)sulfonylpentadeca-5,9,13-trienyl]quinolin-1-yl]ethanone (PubChem CID 15291752) has the molecular formula C39H53NO3S and a molecular weight of 615.92 g/mol. Its IUPAC name is 1-[2,2,4-trimethyl-6-[(5E,9E)-6,10,14-trimethyl-1-(4-methylphenyl)sulfonylpentadeca-5,9,13-trienyl]quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2,2,4-trimethyl-6-[(5E,9E)-6,10,14-trimethyl-1-(4-methylphenyl)sulfonylpentadeca-5,9,13-trienyl]quinolin-1-yl]ethanone
PubChem CID15291752
Molecular FormulaC39H53NO3S
Molecular Weight615.92 g/mol
Exact Mass615.37
IUPAC Name1-[2,2,4-trimethyl-6-[(5E,9E)-6,10,14-trimethyl-1-(4-methylphenyl)sulfonylpentadeca-5,9,13-trienyl]quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(C(CCC/C=C(\C)CC/C=C(\C)CCC=C(C)C)S(=O)(=O)c3ccc(C)cc3)cc2C(C)=CC1(C)C
InChIInChI=1S/C39H53NO3S/c1-28(2)14-12-16-30(4)18-13-17-29(3)15-10-11-19-38(44(42,43)35-23-20-31(5)21-24-35)34-22-25-37-36(26-34)32(6)27-39(8,9)40(37)33(7)41/h14-15,18,20-27,38H,10-13,16-17,19H2,1-9H3/b29-15+,30-18+
InChIKeyCBTCJOWJVQAAEI-DZDSZKGDSA-N
XLogP10.65
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.92
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2,2,4-trimethyl-6-[(5E,9E)-6,10,14-trimethyl-1-(4-methylphenyl)sulfonylpentadeca-5,9,13-trienyl]quinolin-1-yl]ethanone?
The IUPAC name of 1-[2,2,4-trimethyl-6-[(5E,9E)-6,10,14-trimethyl-1-(4-methylphenyl)sulfonylpentadeca-5,9,13-trienyl]quinolin-1-yl]ethanone (CID 15291752) is 1-[2,2,4-trimethyl-6-[(5E,9E)-6,10,14-trimethyl-1-(4-methylphenyl)sulfonylpentadeca-5,9,13-trienyl]quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[2,2,4-trimethyl-6-[(5E,9E)-6,10,14-trimethyl-1-(4-methylphenyl)sulfonylpentadeca-5,9,13-trienyl]quinolin-1-yl]ethanone?
The canonical SMILES for 1-[2,2,4-trimethyl-6-[(5E,9E)-6,10,14-trimethyl-1-(4-methylphenyl)sulfonylpentadeca-5,9,13-trienyl]quinolin-1-yl]ethanone is CC(=O)N1c2ccc(C(CCC/C=C(\C)CC/C=C(\C)CCC=C(C)C)S(=O)(=O)c3ccc(C)cc3)cc2C(C)=CC1(C)C.
What is the InChIKey of 1-[2,2,4-trimethyl-6-[(5E,9E)-6,10,14-trimethyl-1-(4-methylphenyl)sulfonylpentadeca-5,9,13-trienyl]quinolin-1-yl]ethanone?
The InChIKey is CBTCJOWJVQAAEI-DZDSZKGDSA-N. The full InChI is InChI=1S/C39H53NO3S/c1-28(2)14-12-16-30(4)18-13-17-29(3)15-10-11-19-38(44(42,43)35-23-20-31(5)21-24-35)34-22-25-37-36(26-34)32(6)27-39(8,9)40(37)33(7)41/h14-15,18,20-27,38H,10-13,16-17,19H2,1-9H3/b29-15+,30-18+.
What are the key properties of 1-[2,2,4-trimethyl-6-[(5E,9E)-6,10,14-trimethyl-1-(4-methylphenyl)sulfonylpentadeca-5,9,13-trienyl]quinolin-1-yl]ethanone?
1-[2,2,4-trimethyl-6-[(5E,9E)-6,10,14-trimethyl-1-(4-methylphenyl)sulfonylpentadeca-5,9,13-trienyl]quinolin-1-yl]ethanone has a molecular weight of 615.92 g/mol, XLogP of 10.65, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2,4-trimethyl-6-[(5E,9E)-6,10,14-trimethyl-1-(4-methylphenyl)sulfonylpentadeca-5,9,13-trienyl]quinolin-1-yl]ethanone is sourced from PubChem (CID 15291752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).