1-[7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]ethanone;[7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl] trifluoromethanesulfonate;hydrochloride

C35H52ClF3N2O4S — CID 158289356

IUPAC1-[7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]ethanone;[7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl] trifluoromethanesulfonate;hydrochloride
SMILESCCCN(CCC)C1CCc2cccc(C(C)=O)c2C1.CCCN(CCC)C1CCc2cccc(OS(=O)(=O)C(F)(F)F)c2C1.Cl
InChIInChI=1S/C18H27NO.C17H24F3NO3S.ClH/c1-4-11-19(12-5-2)16-10-9-15-7-6-8-17(14(3)20)18(15)13-16;1-3-10-21(11-4-2)14-9-8-13-6-5-7-16(15(13)12-14)24-25(22,23)17(18,19)20;/h6-8,16H,4-5,9-13H2,1-3H3;5-7,14H,3-4,8-12H2,1-2H3;1H
InChIKeyHYORZFKZUMOEQV-UHFFFAOYSA-N
MW689.33 g/mol
LogP8.18
Rot. Bonds13

About 1-[7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]ethanone;[7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl] trifluoromethanesulfonate;hydrochloride

1-[7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]ethanone;[7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl] trifluoromethanesulfonate;hydrochloride (PubChem CID 158289356) has the molecular formula C35H52ClF3N2O4S and a molecular weight of 689.33 g/mol. Its IUPAC name is 1-[7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]ethanone;[7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl] trifluoromethanesulfonate;hydrochloride.

Molecular Properties

Compound Name1-[7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]ethanone;[7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl] trifluoromethanesulfonate;hydrochloride
PubChem CID158289356
Molecular FormulaC35H52ClF3N2O4S
Molecular Weight689.33 g/mol
Exact Mass688.33
IUPAC Name1-[7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]ethanone;[7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl] trifluoromethanesulfonate;hydrochloride
SMILESCCCN(CCC)C1CCc2cccc(C(C)=O)c2C1.CCCN(CCC)C1CCc2cccc(OS(=O)(=O)C(F)(F)F)c2C1.Cl
InChIInChI=1S/C18H27NO.C17H24F3NO3S.ClH/c1-4-11-19(12-5-2)16-10-9-15-7-6-8-17(14(3)20)18(15)13-16;1-3-10-21(11-4-2)14-9-8-13-6-5-7-16(15(13)12-14)24-25(22,23)17(18,19)20;/h6-8,16H,4-5,9-13H2,1-3H3;5-7,14H,3-4,8-12H2,1-2H3;1H
InChIKeyHYORZFKZUMOEQV-UHFFFAOYSA-N
XLogP8.18
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.33
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]ethanone;[7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl] trifluoromethanesulfonate;hydrochloride?
The IUPAC name of 1-[7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]ethanone;[7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl] trifluoromethanesulfonate;hydrochloride (CID 158289356) is 1-[7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]ethanone;[7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl] trifluoromethanesulfonate;hydrochloride.
What is the SMILES notation for 1-[7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]ethanone;[7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl] trifluoromethanesulfonate;hydrochloride?
The canonical SMILES for 1-[7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]ethanone;[7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl] trifluoromethanesulfonate;hydrochloride is CCCN(CCC)C1CCc2cccc(C(C)=O)c2C1.CCCN(CCC)C1CCc2cccc(OS(=O)(=O)C(F)(F)F)c2C1.Cl.
What is the InChIKey of 1-[7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]ethanone;[7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl] trifluoromethanesulfonate;hydrochloride?
The InChIKey is HYORZFKZUMOEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO.C17H24F3NO3S.ClH/c1-4-11-19(12-5-2)16-10-9-15-7-6-8-17(14(3)20)18(15)13-16;1-3-10-21(11-4-2)14-9-8-13-6-5-7-16(15(13)12-14)24-25(22,23)17(18,19)20;/h6-8,16H,4-5,9-13H2,1-3H3;5-7,14H,3-4,8-12H2,1-2H3;1H.
What are the key properties of 1-[7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]ethanone;[7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl] trifluoromethanesulfonate;hydrochloride?
1-[7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]ethanone;[7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl] trifluoromethanesulfonate;hydrochloride has a molecular weight of 689.33 g/mol, XLogP of 8.18, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]ethanone;[7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl] trifluoromethanesulfonate;hydrochloride is sourced from PubChem (CID 158289356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).