N-[2-(2-aminoethoxy)ethyl]-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzamide;2,2,2-trifluoroacetic acid

C28H41F3N2O4S — CID 175113645

IUPACN-[2-(2-aminoethoxy)ethyl]-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)=CCCC(C)=CCCC(C)=CCSc1ccccc1C(=O)NCCOCCN.O=C(O)C(F)(F)F
InChIInChI=1S/C26H40N2O2S.C2HF3O2/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;3-2(4,5)1(6)7/h5-6,9,11,13-15H,7-8,10,12,16-20,27H2,1-4H3,(H,28,29);(H,6,7)
InChIKeyPVGNZOHNZHHGQD-UHFFFAOYSA-N
MW558.71 g/mol
LogP6.54
Rot. Bonds15

About N-[2-(2-aminoethoxy)ethyl]-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzamide;2,2,2-trifluoroacetic acid

N-[2-(2-aminoethoxy)ethyl]-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 175113645) has the molecular formula C28H41F3N2O4S and a molecular weight of 558.71 g/mol. Its IUPAC name is N-[2-(2-aminoethoxy)ethyl]-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-(2-aminoethoxy)ethyl]-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID175113645
Molecular FormulaC28H41F3N2O4S
Molecular Weight558.71 g/mol
Exact Mass558.27
IUPAC NameN-[2-(2-aminoethoxy)ethyl]-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)=CCCC(C)=CCCC(C)=CCSc1ccccc1C(=O)NCCOCCN.O=C(O)C(F)(F)F
InChIInChI=1S/C26H40N2O2S.C2HF3O2/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;3-2(4,5)1(6)7/h5-6,9,11,13-15H,7-8,10,12,16-20,27H2,1-4H3,(H,28,29);(H,6,7)
InChIKeyPVGNZOHNZHHGQD-UHFFFAOYSA-N
XLogP6.54
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.71
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 N-[2-(2-aminoethoxy)ethyl]-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-(2-aminoethoxy)ethyl]-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzamide;2,2,2-trifluoroacetic acid (CID 175113645) is N-[2-(2-aminoethoxy)ethyl]-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-(2-aminoethoxy)ethyl]-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-(2-aminoethoxy)ethyl]-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzamide;2,2,2-trifluoroacetic acid is CC(C)=CCCC(C)=CCCC(C)=CCSc1ccccc1C(=O)NCCOCCN.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(2-aminoethoxy)ethyl]-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is PVGNZOHNZHHGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O2S.C2HF3O2/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;3-2(4,5)1(6)7/h5-6,9,11,13-15H,7-8,10,12,16-20,27H2,1-4H3,(H,28,29);(H,6,7).
What are the key properties of N-[2-(2-aminoethoxy)ethyl]-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzamide;2,2,2-trifluoroacetic acid?
N-[2-(2-aminoethoxy)ethyl]-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 558.71 g/mol, XLogP of 6.54, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminoethoxy)ethyl]-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175113645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).