[(2R)-5-hydroxy-2-[2-(2-methyl-3H-thiophen-2-yl)ethyl-propylamino]-3,4-dihydro-1H-naphthalen-2-yl]-methylidyneazanium

C21H29N2OS+ — CID 163633241

IUPAC[(2R)-5-hydroxy-2-[2-(2-methyl-3H-thiophen-2-yl)ethyl-propylamino]-3,4-dihydro-1H-naphthalen-2-yl]-methylidyneazanium
SMILESC#[N+][C@]1(N(CCC)CCC2(C)CC=CS2)CCc2c(O)cccc2C1
InChIInChI=1S/C21H28N2OS/c1-4-13-23(14-12-20(2)10-6-15-25-20)21(22-3)11-9-18-17(16-21)7-5-8-19(18)24/h3,5-8,15H,4,9-14,16H2,1-2H3/p+1/t20?,21-/m0/s1
InChIKeyUDBDXOKHDVSTHI-LBAQZLPGSA-O
MW357.54 g/mol
LogP5.05
Rot. Bonds6

About [(2R)-5-hydroxy-2-[2-(2-methyl-3H-thiophen-2-yl)ethyl-propylamino]-3,4-dihydro-1H-naphthalen-2-yl]-methylidyneazanium

[(2R)-5-hydroxy-2-[2-(2-methyl-3H-thiophen-2-yl)ethyl-propylamino]-3,4-dihydro-1H-naphthalen-2-yl]-methylidyneazanium (PubChem CID 163633241) has the molecular formula C21H29N2OS+ and a molecular weight of 357.54 g/mol. Its IUPAC name is [(2R)-5-hydroxy-2-[2-(2-methyl-3H-thiophen-2-yl)ethyl-propylamino]-3,4-dihydro-1H-naphthalen-2-yl]-methylidyneazanium.

Molecular Properties

Compound Name[(2R)-5-hydroxy-2-[2-(2-methyl-3H-thiophen-2-yl)ethyl-propylamino]-3,4-dihydro-1H-naphthalen-2-yl]-methylidyneazanium
PubChem CID163633241
Molecular FormulaC21H29N2OS+
Molecular Weight357.54 g/mol
Exact Mass357.20
IUPAC Name[(2R)-5-hydroxy-2-[2-(2-methyl-3H-thiophen-2-yl)ethyl-propylamino]-3,4-dihydro-1H-naphthalen-2-yl]-methylidyneazanium
SMILESC#[N+][C@]1(N(CCC)CCC2(C)CC=CS2)CCc2c(O)cccc2C1
InChIInChI=1S/C21H28N2OS/c1-4-13-23(14-12-20(2)10-6-15-25-20)21(22-3)11-9-18-17(16-21)7-5-8-19(18)24/h3,5-8,15H,4,9-14,16H2,1-2H3/p+1/t20?,21-/m0/s1
InChIKeyUDBDXOKHDVSTHI-LBAQZLPGSA-O
XLogP5.05
TPSA27.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.54
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Rotigotine
CID 59227
5,6,7,8-Tetrahydro-6-(propyl(2-(2-thienyl)ethyl)amino)-1-naphthalenol
CID 57537
7-hydroxy-2-(di-N-propylamino)tetralin
CID 1219
8-OH-Dpat
CID 1220
2-(N-phenethyl-N-propyl)amino-5-hydroxytetralin
CID 1240
8-Hydroxy-2-(di-n-propylamino)tetralin, (R)-
CID 6603866
Rotigotine hydrochloride
CID 180335
5-OH-Dpat
CID 172267
8-Hydroxy-2-(di-n-propylamino)tetralin, (S)-
CID 10125797
(+/-)-PPHT hydrochloride
CID 11957671
N 0734
CID 128054
7-Dipropylamino-5,6,7,8-tetrahydro-naphthalen-2-ol
CID 6603867

Frequently Asked Questions

What is the IUPAC name of [(2R)-5-hydroxy-2-[2-(2-methyl-3H-thiophen-2-yl)ethyl-propylamino]-3,4-dihydro-1H-naphthalen-2-yl]-methylidyneazanium?
The IUPAC name of [(2R)-5-hydroxy-2-[2-(2-methyl-3H-thiophen-2-yl)ethyl-propylamino]-3,4-dihydro-1H-naphthalen-2-yl]-methylidyneazanium (CID 163633241) is [(2R)-5-hydroxy-2-[2-(2-methyl-3H-thiophen-2-yl)ethyl-propylamino]-3,4-dihydro-1H-naphthalen-2-yl]-methylidyneazanium.
What is the SMILES notation for [(2R)-5-hydroxy-2-[2-(2-methyl-3H-thiophen-2-yl)ethyl-propylamino]-3,4-dihydro-1H-naphthalen-2-yl]-methylidyneazanium?
The canonical SMILES for [(2R)-5-hydroxy-2-[2-(2-methyl-3H-thiophen-2-yl)ethyl-propylamino]-3,4-dihydro-1H-naphthalen-2-yl]-methylidyneazanium is C#[N+][C@]1(N(CCC)CCC2(C)CC=CS2)CCc2c(O)cccc2C1.
What is the InChIKey of [(2R)-5-hydroxy-2-[2-(2-methyl-3H-thiophen-2-yl)ethyl-propylamino]-3,4-dihydro-1H-naphthalen-2-yl]-methylidyneazanium?
The InChIKey is UDBDXOKHDVSTHI-LBAQZLPGSA-O. The full InChI is InChI=1S/C21H28N2OS/c1-4-13-23(14-12-20(2)10-6-15-25-20)21(22-3)11-9-18-17(16-21)7-5-8-19(18)24/h3,5-8,15H,4,9-14,16H2,1-2H3/p+1/t20?,21-/m0/s1.
What are the key properties of [(2R)-5-hydroxy-2-[2-(2-methyl-3H-thiophen-2-yl)ethyl-propylamino]-3,4-dihydro-1H-naphthalen-2-yl]-methylidyneazanium?
[(2R)-5-hydroxy-2-[2-(2-methyl-3H-thiophen-2-yl)ethyl-propylamino]-3,4-dihydro-1H-naphthalen-2-yl]-methylidyneazanium has a molecular weight of 357.54 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-5-hydroxy-2-[2-(2-methyl-3H-thiophen-2-yl)ethyl-propylamino]-3,4-dihydro-1H-naphthalen-2-yl]-methylidyneazanium is sourced from PubChem (CID 163633241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).