ethane;[[(E)-2-(4-hexoxy-1,2,5-thiadiazol-3-yl)hept-2-enyl]-methylamino]methyl acetate

C23H45N3O3S — CID 177224641

IUPACethane;[[(E)-2-(4-hexoxy-1,2,5-thiadiazol-3-yl)hept-2-enyl]-methylamino]methyl acetate
SMILESCC.CC.CCCC/C=C(\CN(C)COC(C)=O)c1nsnc1OCCCCCC
InChIInChI=1S/C19H33N3O3S.2C2H6/c1-5-7-9-11-13-24-19-18(20-26-21-19)17(12-10-8-6-2)14-22(4)15-25-16(3)23;2*1-2/h12H,5-11,13-15H2,1-4H3;2*1-2H3/b17-12+;;
InChIKeyFYRXUTFHKISETE-CWQUOYFRSA-N
MW443.70 g/mol
LogP6.58
Rot. Bonds14

About ethane;[[(E)-2-(4-hexoxy-1,2,5-thiadiazol-3-yl)hept-2-enyl]-methylamino]methyl acetate

ethane;[[(E)-2-(4-hexoxy-1,2,5-thiadiazol-3-yl)hept-2-enyl]-methylamino]methyl acetate (PubChem CID 177224641) has the molecular formula C23H45N3O3S and a molecular weight of 443.70 g/mol. Its IUPAC name is ethane;[[(E)-2-(4-hexoxy-1,2,5-thiadiazol-3-yl)hept-2-enyl]-methylamino]methyl acetate.

Molecular Properties

Compound Nameethane;[[(E)-2-(4-hexoxy-1,2,5-thiadiazol-3-yl)hept-2-enyl]-methylamino]methyl acetate
PubChem CID177224641
Molecular FormulaC23H45N3O3S
Molecular Weight443.70 g/mol
Exact Mass443.32
IUPAC Nameethane;[[(E)-2-(4-hexoxy-1,2,5-thiadiazol-3-yl)hept-2-enyl]-methylamino]methyl acetate
SMILESCC.CC.CCCC/C=C(\CN(C)COC(C)=O)c1nsnc1OCCCCCC
InChIInChI=1S/C19H33N3O3S.2C2H6/c1-5-7-9-11-13-24-19-18(20-26-21-19)17(12-10-8-6-2)14-22(4)15-25-16(3)23;2*1-2/h12H,5-11,13-15H2,1-4H3;2*1-2H3/b17-12+;;
InChIKeyFYRXUTFHKISETE-CWQUOYFRSA-N
XLogP6.58
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.70
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;[[(E)-2-(4-hexoxy-1,2,5-thiadiazol-3-yl)hept-2-enyl]-methylamino]methyl acetate?
The IUPAC name of ethane;[[(E)-2-(4-hexoxy-1,2,5-thiadiazol-3-yl)hept-2-enyl]-methylamino]methyl acetate (CID 177224641) is ethane;[[(E)-2-(4-hexoxy-1,2,5-thiadiazol-3-yl)hept-2-enyl]-methylamino]methyl acetate.
What is the SMILES notation for ethane;[[(E)-2-(4-hexoxy-1,2,5-thiadiazol-3-yl)hept-2-enyl]-methylamino]methyl acetate?
The canonical SMILES for ethane;[[(E)-2-(4-hexoxy-1,2,5-thiadiazol-3-yl)hept-2-enyl]-methylamino]methyl acetate is CC.CC.CCCC/C=C(\CN(C)COC(C)=O)c1nsnc1OCCCCCC.
What is the InChIKey of ethane;[[(E)-2-(4-hexoxy-1,2,5-thiadiazol-3-yl)hept-2-enyl]-methylamino]methyl acetate?
The InChIKey is FYRXUTFHKISETE-CWQUOYFRSA-N. The full InChI is InChI=1S/C19H33N3O3S.2C2H6/c1-5-7-9-11-13-24-19-18(20-26-21-19)17(12-10-8-6-2)14-22(4)15-25-16(3)23;2*1-2/h12H,5-11,13-15H2,1-4H3;2*1-2H3/b17-12+;;.
What are the key properties of ethane;[[(E)-2-(4-hexoxy-1,2,5-thiadiazol-3-yl)hept-2-enyl]-methylamino]methyl acetate?
ethane;[[(E)-2-(4-hexoxy-1,2,5-thiadiazol-3-yl)hept-2-enyl]-methylamino]methyl acetate has a molecular weight of 443.70 g/mol, XLogP of 6.58, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[[(E)-2-(4-hexoxy-1,2,5-thiadiazol-3-yl)hept-2-enyl]-methylamino]methyl acetate is sourced from PubChem (CID 177224641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).