2-(3-cyclopropylquinolin-2-yl)sulfanyl-N,N-dimethylethanamine;oxalic acid

C18H22N2O4S — CID 13200217

IUPAC2-(3-cyclopropylquinolin-2-yl)sulfanyl-N,N-dimethylethanamine;oxalic acid
SMILESCN(C)CCSc1nc2ccccc2cc1C1CC1.O=C(O)C(=O)O
InChIInChI=1S/C16H20N2S.C2H2O4/c1-18(2)9-10-19-16-14(12-7-8-12)11-13-5-3-4-6-15(13)17-16;3-1(4)2(5)6/h3-6,11-12H,7-10H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyXIZGSSJKWQJXHX-UHFFFAOYSA-N
MW362.45 g/mol
LogP2.92
Rot. Bonds5

About 2-(3-cyclopropylquinolin-2-yl)sulfanyl-N,N-dimethylethanamine;oxalic acid

2-(3-cyclopropylquinolin-2-yl)sulfanyl-N,N-dimethylethanamine;oxalic acid (PubChem CID 13200217) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is 2-(3-cyclopropylquinolin-2-yl)sulfanyl-N,N-dimethylethanamine;oxalic acid.

Molecular Properties

Compound Name2-(3-cyclopropylquinolin-2-yl)sulfanyl-N,N-dimethylethanamine;oxalic acid
PubChem CID13200217
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name2-(3-cyclopropylquinolin-2-yl)sulfanyl-N,N-dimethylethanamine;oxalic acid
SMILESCN(C)CCSc1nc2ccccc2cc1C1CC1.O=C(O)C(=O)O
InChIInChI=1S/C16H20N2S.C2H2O4/c1-18(2)9-10-19-16-14(12-7-8-12)11-13-5-3-4-6-15(13)17-16;3-1(4)2(5)6/h3-6,11-12H,7-10H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyXIZGSSJKWQJXHX-UHFFFAOYSA-N
XLogP2.92
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopropylquinolin-2-yl)sulfanyl-N,N-dimethylethanamine;oxalic acid?
The IUPAC name of 2-(3-cyclopropylquinolin-2-yl)sulfanyl-N,N-dimethylethanamine;oxalic acid (CID 13200217) is 2-(3-cyclopropylquinolin-2-yl)sulfanyl-N,N-dimethylethanamine;oxalic acid.
What is the SMILES notation for 2-(3-cyclopropylquinolin-2-yl)sulfanyl-N,N-dimethylethanamine;oxalic acid?
The canonical SMILES for 2-(3-cyclopropylquinolin-2-yl)sulfanyl-N,N-dimethylethanamine;oxalic acid is CN(C)CCSc1nc2ccccc2cc1C1CC1.O=C(O)C(=O)O.
What is the InChIKey of 2-(3-cyclopropylquinolin-2-yl)sulfanyl-N,N-dimethylethanamine;oxalic acid?
The InChIKey is XIZGSSJKWQJXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2S.C2H2O4/c1-18(2)9-10-19-16-14(12-7-8-12)11-13-5-3-4-6-15(13)17-16;3-1(4)2(5)6/h3-6,11-12H,7-10H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 2-(3-cyclopropylquinolin-2-yl)sulfanyl-N,N-dimethylethanamine;oxalic acid?
2-(3-cyclopropylquinolin-2-yl)sulfanyl-N,N-dimethylethanamine;oxalic acid has a molecular weight of 362.45 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopropylquinolin-2-yl)sulfanyl-N,N-dimethylethanamine;oxalic acid is sourced from PubChem (CID 13200217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).