N-methyl-3-(2-oxidoisoquinolin-2-ium-5-yl)oxy-3-thiophen-2-ylpropan-1-amine

C17H18N2O2S — CID 135145361

IUPACN-methyl-3-(2-oxidoisoquinolin-2-ium-5-yl)oxy-3-thiophen-2-ylpropan-1-amine
SMILESCNCCC(Oc1cccc2c[n+]([O-])ccc12)c1cccs1
InChIInChI=1S/C17H18N2O2S/c1-18-9-7-16(17-6-3-11-22-17)21-15-5-2-4-13-12-19(20)10-8-14(13)15/h2-6,8,10-12,16,18H,7,9H2,1H3
InChIKeyYSQUOOUQLDSCFX-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.26
Rot. Bonds6

About N-methyl-3-(2-oxidoisoquinolin-2-ium-5-yl)oxy-3-thiophen-2-ylpropan-1-amine

N-methyl-3-(2-oxidoisoquinolin-2-ium-5-yl)oxy-3-thiophen-2-ylpropan-1-amine (PubChem CID 135145361) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is N-methyl-3-(2-oxidoisoquinolin-2-ium-5-yl)oxy-3-thiophen-2-ylpropan-1-amine.

Molecular Properties

Compound NameN-methyl-3-(2-oxidoisoquinolin-2-ium-5-yl)oxy-3-thiophen-2-ylpropan-1-amine
PubChem CID135145361
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC NameN-methyl-3-(2-oxidoisoquinolin-2-ium-5-yl)oxy-3-thiophen-2-ylpropan-1-amine
SMILESCNCCC(Oc1cccc2c[n+]([O-])ccc12)c1cccs1
InChIInChI=1S/C17H18N2O2S/c1-18-9-7-16(17-6-3-11-22-17)21-15-5-2-4-13-12-19(20)10-8-14(13)15/h2-6,8,10-12,16,18H,7,9H2,1H3
InChIKeyYSQUOOUQLDSCFX-UHFFFAOYSA-N
XLogP3.26
TPSA48.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;oxalic acid
CID 11639633
acetic acid;(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
CID 67283492
N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
CID 159846692
(3R)-3-isoquinolin-5-yloxy-N-methyl-3-thiophen-2-ylpropan-1-amine
CID 135145347
(Z)-but-2-enedioic acid;(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
CID 23649462
(3S)-3-naphthalen-1-yloxy-3-thiophen-2-yl-N-(trideuteriomethyl)propan-1-amine;hydrochloride
CID 57383548
2-hydroxy-2-phenylacetic acid;N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
CID 24816199
N-methyl-3-[2-[2-(methylamino)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine
CID 138738146
ethane;N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]acetamide
CID 144673562
[2-methoxy-5-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]naphthalen-1-yl] sulfate
CID 91932980
3-naphthalen-1-yloxy-N-(1-phenylethyl)-3-thiophen-2-ylpropan-1-amine
CID 151174384
3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)oxy-N-methyl-3-thiophen-2-ylpropan-1-amine
CID 46781438

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(2-oxidoisoquinolin-2-ium-5-yl)oxy-3-thiophen-2-ylpropan-1-amine?
The IUPAC name of N-methyl-3-(2-oxidoisoquinolin-2-ium-5-yl)oxy-3-thiophen-2-ylpropan-1-amine (CID 135145361) is N-methyl-3-(2-oxidoisoquinolin-2-ium-5-yl)oxy-3-thiophen-2-ylpropan-1-amine.
What is the SMILES notation for N-methyl-3-(2-oxidoisoquinolin-2-ium-5-yl)oxy-3-thiophen-2-ylpropan-1-amine?
The canonical SMILES for N-methyl-3-(2-oxidoisoquinolin-2-ium-5-yl)oxy-3-thiophen-2-ylpropan-1-amine is CNCCC(Oc1cccc2c[n+]([O-])ccc12)c1cccs1.
What is the InChIKey of N-methyl-3-(2-oxidoisoquinolin-2-ium-5-yl)oxy-3-thiophen-2-ylpropan-1-amine?
The InChIKey is YSQUOOUQLDSCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-18-9-7-16(17-6-3-11-22-17)21-15-5-2-4-13-12-19(20)10-8-14(13)15/h2-6,8,10-12,16,18H,7,9H2,1H3.
What are the key properties of N-methyl-3-(2-oxidoisoquinolin-2-ium-5-yl)oxy-3-thiophen-2-ylpropan-1-amine?
N-methyl-3-(2-oxidoisoquinolin-2-ium-5-yl)oxy-3-thiophen-2-ylpropan-1-amine has a molecular weight of 314.41 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(2-oxidoisoquinolin-2-ium-5-yl)oxy-3-thiophen-2-ylpropan-1-amine is sourced from PubChem (CID 135145361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).