methanesulfonic acid;[2-(3-thiophen-2-ylpropyl)-3,4-dihydro-1H-isoquinolin-6-yl] N,N-dimethylcarbamate

C20H28N2O5S2 — CID 22161722

IUPACmethanesulfonic acid;[2-(3-thiophen-2-ylpropyl)-3,4-dihydro-1H-isoquinolin-6-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1ccc2c(c1)CCN(CCCc1cccs1)C2.CS(=O)(=O)O
InChIInChI=1S/C19H24N2O2S.CH4O3S/c1-20(2)19(22)23-17-8-7-16-14-21(11-9-15(16)13-17)10-3-5-18-6-4-12-24-18;1-5(2,3)4/h4,6-8,12-13H,3,5,9-11,14H2,1-2H3;1H3,(H,2,3,4)
InChIKeyGVRMBCGSDUHMCZ-UHFFFAOYSA-N
MW440.59 g/mol
LogP3.30
Rot. Bonds5

About methanesulfonic acid;[2-(3-thiophen-2-ylpropyl)-3,4-dihydro-1H-isoquinolin-6-yl] N,N-dimethylcarbamate

methanesulfonic acid;[2-(3-thiophen-2-ylpropyl)-3,4-dihydro-1H-isoquinolin-6-yl] N,N-dimethylcarbamate (PubChem CID 22161722) has the molecular formula C20H28N2O5S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is methanesulfonic acid;[2-(3-thiophen-2-ylpropyl)-3,4-dihydro-1H-isoquinolin-6-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Namemethanesulfonic acid;[2-(3-thiophen-2-ylpropyl)-3,4-dihydro-1H-isoquinolin-6-yl] N,N-dimethylcarbamate
PubChem CID22161722
Molecular FormulaC20H28N2O5S2
Molecular Weight440.59 g/mol
Exact Mass440.14
IUPAC Namemethanesulfonic acid;[2-(3-thiophen-2-ylpropyl)-3,4-dihydro-1H-isoquinolin-6-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1ccc2c(c1)CCN(CCCc1cccs1)C2.CS(=O)(=O)O
InChIInChI=1S/C19H24N2O2S.CH4O3S/c1-20(2)19(22)23-17-8-7-16-14-21(11-9-15(16)13-17)10-3-5-18-6-4-12-24-18;1-5(2,3)4/h4,6-8,12-13H,3,5,9-11,14H2,1-2H3;1H3,(H,2,3,4)
InChIKeyGVRMBCGSDUHMCZ-UHFFFAOYSA-N
XLogP3.30
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;[2-(3-thiophen-2-ylpropyl)-3,4-dihydro-1H-isoquinolin-6-yl] N,N-dimethylcarbamate?
The IUPAC name of methanesulfonic acid;[2-(3-thiophen-2-ylpropyl)-3,4-dihydro-1H-isoquinolin-6-yl] N,N-dimethylcarbamate (CID 22161722) is methanesulfonic acid;[2-(3-thiophen-2-ylpropyl)-3,4-dihydro-1H-isoquinolin-6-yl] N,N-dimethylcarbamate.
What is the SMILES notation for methanesulfonic acid;[2-(3-thiophen-2-ylpropyl)-3,4-dihydro-1H-isoquinolin-6-yl] N,N-dimethylcarbamate?
The canonical SMILES for methanesulfonic acid;[2-(3-thiophen-2-ylpropyl)-3,4-dihydro-1H-isoquinolin-6-yl] N,N-dimethylcarbamate is CN(C)C(=O)Oc1ccc2c(c1)CCN(CCCc1cccs1)C2.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;[2-(3-thiophen-2-ylpropyl)-3,4-dihydro-1H-isoquinolin-6-yl] N,N-dimethylcarbamate?
The InChIKey is GVRMBCGSDUHMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2S.CH4O3S/c1-20(2)19(22)23-17-8-7-16-14-21(11-9-15(16)13-17)10-3-5-18-6-4-12-24-18;1-5(2,3)4/h4,6-8,12-13H,3,5,9-11,14H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;[2-(3-thiophen-2-ylpropyl)-3,4-dihydro-1H-isoquinolin-6-yl] N,N-dimethylcarbamate?
methanesulfonic acid;[2-(3-thiophen-2-ylpropyl)-3,4-dihydro-1H-isoquinolin-6-yl] N,N-dimethylcarbamate has a molecular weight of 440.59 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;[2-(3-thiophen-2-ylpropyl)-3,4-dihydro-1H-isoquinolin-6-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 22161722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).