N-[2-(2-aminoethoxy)ethyl]-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide

C26H40N2O2S — CID 73056469

IUPACN-[2-(2-aminoethoxy)ethyl]-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)NCCOCCN
InChIInChI=1S/C26H40N2O2S/c1-21(2)9-7-10-22(3)11-8-12-23(4)15-20-31-25-14-6-5-13-24(25)26(29)28-17-19-30-18-16-27/h5-6,9,11,13-15H,7-8,10,12,16-20,27H2,1-4H3,(H,28,29)/b22-11+,23-15+
InChIKeyGKQVAHOHHRSPDB-RICZMCOPSA-N
MW444.69 g/mol
LogP5.90
Rot. Bonds15

About N-[2-(2-aminoethoxy)ethyl]-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide

N-[2-(2-aminoethoxy)ethyl]-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide (PubChem CID 73056469) has the molecular formula C26H40N2O2S and a molecular weight of 444.69 g/mol. Its IUPAC name is N-[2-(2-aminoethoxy)ethyl]-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide.

Molecular Properties

Compound NameN-[2-(2-aminoethoxy)ethyl]-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide
PubChem CID73056469
Molecular FormulaC26H40N2O2S
Molecular Weight444.69 g/mol
Exact Mass444.28
IUPAC NameN-[2-(2-aminoethoxy)ethyl]-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)NCCOCCN
InChIInChI=1S/C26H40N2O2S/c1-21(2)9-7-10-22(3)11-8-12-23(4)15-20-31-25-14-6-5-13-24(25)26(29)28-17-19-30-18-16-27/h5-6,9,11,13-15H,7-8,10,12,16-20,27H2,1-4H3,(H,28,29)/b22-11+,23-15+
InChIKeyGKQVAHOHHRSPDB-RICZMCOPSA-N
XLogP5.90
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.69
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-(2-aminoethoxy)ethyl]-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide with MolForge

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Related Compounds

N-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzamide
CID 74403172
N-[2-[[4-(hydroxyamino)-4-oxobutyl]amino]-2-oxoethyl]-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide
CID 73437849
4-diethoxyphosphoryloxybutyl 2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoate
CID 123684102
[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
2-(4,8,12-trimethyltrideca-3,7,11-trienylsulfanyl)benzoic acid
CID 72986215
2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate
CID 53239492
2-amino-N-[3-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-yl]benzamide
CID 146359004
N-[2-(2-aminoethoxy)ethyl]-2,3-dihydroxybenzamide
CID 114345378
1-(methylperoxymethoxymethyl)-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzene
CID 89054178
2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)pyridine-3-carboxylic acid
CID 70117225
2-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]sulfanylbenzoic acid
CID 143996634
3,7-dimethylocta-2,6-dienyl 2-(methylcarbamoyl)benzoate
CID 72641597

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminoethoxy)ethyl]-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide?
The IUPAC name of N-[2-(2-aminoethoxy)ethyl]-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide (CID 73056469) is N-[2-(2-aminoethoxy)ethyl]-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide.
What is the SMILES notation for N-[2-(2-aminoethoxy)ethyl]-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide?
The canonical SMILES for N-[2-(2-aminoethoxy)ethyl]-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide is CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)NCCOCCN.
What is the InChIKey of N-[2-(2-aminoethoxy)ethyl]-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide?
The InChIKey is GKQVAHOHHRSPDB-RICZMCOPSA-N. The full InChI is InChI=1S/C26H40N2O2S/c1-21(2)9-7-10-22(3)11-8-12-23(4)15-20-31-25-14-6-5-13-24(25)26(29)28-17-19-30-18-16-27/h5-6,9,11,13-15H,7-8,10,12,16-20,27H2,1-4H3,(H,28,29)/b22-11+,23-15+.
What are the key properties of N-[2-(2-aminoethoxy)ethyl]-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide?
N-[2-(2-aminoethoxy)ethyl]-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide has a molecular weight of 444.69 g/mol, XLogP of 5.90, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminoethoxy)ethyl]-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide is sourced from PubChem (CID 73056469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).