[4-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]piperazin-1-yl]-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylphenyl]methanone

C48H66N2O2S2 — CID 73057093

IUPAC[4-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]piperazin-1-yl]-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylphenyl]methanone
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)N1CCN(C(=O)c2ccccc2SC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC1
InChIInChI=1S/C48H66N2O2S2/c1-37(2)17-13-19-39(5)21-15-23-41(7)29-35-53-45-27-11-9-25-43(45)47(51)49-31-33-50(34-32-49)48(52)44-26-10-12-28-46(44)54-36-30-42(8)24-16-22-40(6)20-14-18-38(3)4/h9-12,17-18,21-22,25-30H,13-16,19-20,23-24,31-36H2,1-8H3/b39-21+,40-22+,41-29+,42-30+
InChIKeyWXRMSEZVUPWVQG-JLFQPTCLSA-N
MW767.20 g/mol
LogP13.31
Rot. Bonds20

About [4-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]piperazin-1-yl]-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylphenyl]methanone

[4-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]piperazin-1-yl]-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylphenyl]methanone (PubChem CID 73057093) has the molecular formula C48H66N2O2S2 and a molecular weight of 767.20 g/mol. Its IUPAC name is [4-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]piperazin-1-yl]-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylphenyl]methanone.

Molecular Properties

Compound Name[4-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]piperazin-1-yl]-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylphenyl]methanone
PubChem CID73057093
Molecular FormulaC48H66N2O2S2
Molecular Weight767.20 g/mol
Exact Mass766.46
IUPAC Name[4-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]piperazin-1-yl]-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylphenyl]methanone
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)N1CCN(C(=O)c2ccccc2SC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC1
InChIInChI=1S/C48H66N2O2S2/c1-37(2)17-13-19-39(5)21-15-23-41(7)29-35-53-45-27-11-9-25-43(45)47(51)49-31-33-50(34-32-49)48(52)44-26-10-12-28-46(44)54-36-30-42(8)24-16-22-40(6)20-14-18-38(3)4/h9-12,17-18,21-22,25-30H,13-16,19-20,23-24,31-36H2,1-8H3/b39-21+,40-22+,41-29+,42-30+
InChIKeyWXRMSEZVUPWVQG-JLFQPTCLSA-N
XLogP13.31
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.20
LogP ≤ 513.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]piperazin-1-yl]-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylphenyl]methanone with MolForge

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Related Compounds

N-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzamide
CID 74403172
2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)pyridine-3-carboxylic acid
CID 70117225
3-methyl-1-[2-(3-methylbut-2-enylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119256815
N-[2-(2-aminoethoxy)ethyl]-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide
CID 73056469
2-[[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]methylsulfanyl]benzoic acid
CID 155566415
2-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]sulfanylbenzoic acid
CID 143996634
(Z)-but-2-ene;diethyl [4-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]phenyl]methyl phosphite;ethane
CID 144735116
2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl (2S)-1-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]pyrrolidine-2-carboxylate
CID 46845839
[2-methoxy-4-[(E)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-enyl]phenyl] 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate
CID 78319741
[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl] 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate
CID 25233739
(2R)-2-[(2-anilinobenzoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 42612757
[4-(4-fluorophenyl)piperazin-1-yl]-(2-propylsulfanylphenyl)methanone
CID 6458145

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]piperazin-1-yl]-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylphenyl]methanone?
The IUPAC name of [4-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]piperazin-1-yl]-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylphenyl]methanone (CID 73057093) is [4-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]piperazin-1-yl]-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylphenyl]methanone.
What is the SMILES notation for [4-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]piperazin-1-yl]-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylphenyl]methanone?
The canonical SMILES for [4-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]piperazin-1-yl]-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylphenyl]methanone is CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)N1CCN(C(=O)c2ccccc2SC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC1.
What is the InChIKey of [4-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]piperazin-1-yl]-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylphenyl]methanone?
The InChIKey is WXRMSEZVUPWVQG-JLFQPTCLSA-N. The full InChI is InChI=1S/C48H66N2O2S2/c1-37(2)17-13-19-39(5)21-15-23-41(7)29-35-53-45-27-11-9-25-43(45)47(51)49-31-33-50(34-32-49)48(52)44-26-10-12-28-46(44)54-36-30-42(8)24-16-22-40(6)20-14-18-38(3)4/h9-12,17-18,21-22,25-30H,13-16,19-20,23-24,31-36H2,1-8H3/b39-21+,40-22+,41-29+,42-30+.
What are the key properties of [4-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]piperazin-1-yl]-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylphenyl]methanone?
[4-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]piperazin-1-yl]-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylphenyl]methanone has a molecular weight of 767.20 g/mol, XLogP of 13.31, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]piperazin-1-yl]-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylphenyl]methanone is sourced from PubChem (CID 73057093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).