2-(3,3-diethyl-4H-isoquinolin-1-yl)-1-morpholin-4-ylethanone;sulfuric acid

C19H28N2O6S — CID 2853120

IUPAC2-(3,3-diethyl-4H-isoquinolin-1-yl)-1-morpholin-4-ylethanone;sulfuric acid
SMILESCCC1(CC)Cc2ccccc2C(CC(=O)N2CCOCC2)=N1.O=S(=O)(O)O
InChIInChI=1S/C19H26N2O2.H2O4S/c1-3-19(4-2)14-15-7-5-6-8-16(15)17(20-19)13-18(22)21-9-11-23-12-10-21;1-5(2,3)4/h5-8H,3-4,9-14H2,1-2H3;(H2,1,2,3,4)
InChIKeyZSJVKHSYJLRVOW-UHFFFAOYSA-N
MW412.51 g/mol
LogP2.19
Rot. Bonds4

About 2-(3,3-diethyl-4H-isoquinolin-1-yl)-1-morpholin-4-ylethanone;sulfuric acid

2-(3,3-diethyl-4H-isoquinolin-1-yl)-1-morpholin-4-ylethanone;sulfuric acid (PubChem CID 2853120) has the molecular formula C19H28N2O6S and a molecular weight of 412.51 g/mol. Its IUPAC name is 2-(3,3-diethyl-4H-isoquinolin-1-yl)-1-morpholin-4-ylethanone;sulfuric acid.

Molecular Properties

Compound Name2-(3,3-diethyl-4H-isoquinolin-1-yl)-1-morpholin-4-ylethanone;sulfuric acid
PubChem CID2853120
Molecular FormulaC19H28N2O6S
Molecular Weight412.51 g/mol
Exact Mass412.17
IUPAC Name2-(3,3-diethyl-4H-isoquinolin-1-yl)-1-morpholin-4-ylethanone;sulfuric acid
SMILESCCC1(CC)Cc2ccccc2C(CC(=O)N2CCOCC2)=N1.O=S(=O)(O)O
InChIInChI=1S/C19H26N2O2.H2O4S/c1-3-19(4-2)14-15-7-5-6-8-16(15)17(20-19)13-18(22)21-9-11-23-12-10-21;1-5(2,3)4/h5-8H,3-4,9-14H2,1-2H3;(H2,1,2,3,4)
InChIKeyZSJVKHSYJLRVOW-UHFFFAOYSA-N
XLogP2.19
TPSA116.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-(3,3-diethyl-4H-isoquinolin-1-yl)-1-morpholin-4-ylethanone;sulfuric acid?
The IUPAC name of 2-(3,3-diethyl-4H-isoquinolin-1-yl)-1-morpholin-4-ylethanone;sulfuric acid (CID 2853120) is 2-(3,3-diethyl-4H-isoquinolin-1-yl)-1-morpholin-4-ylethanone;sulfuric acid.
What is the SMILES notation for 2-(3,3-diethyl-4H-isoquinolin-1-yl)-1-morpholin-4-ylethanone;sulfuric acid?
The canonical SMILES for 2-(3,3-diethyl-4H-isoquinolin-1-yl)-1-morpholin-4-ylethanone;sulfuric acid is CCC1(CC)Cc2ccccc2C(CC(=O)N2CCOCC2)=N1.O=S(=O)(O)O.
What is the InChIKey of 2-(3,3-diethyl-4H-isoquinolin-1-yl)-1-morpholin-4-ylethanone;sulfuric acid?
The InChIKey is ZSJVKHSYJLRVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2.H2O4S/c1-3-19(4-2)14-15-7-5-6-8-16(15)17(20-19)13-18(22)21-9-11-23-12-10-21;1-5(2,3)4/h5-8H,3-4,9-14H2,1-2H3;(H2,1,2,3,4).
What are the key properties of 2-(3,3-diethyl-4H-isoquinolin-1-yl)-1-morpholin-4-ylethanone;sulfuric acid?
2-(3,3-diethyl-4H-isoquinolin-1-yl)-1-morpholin-4-ylethanone;sulfuric acid has a molecular weight of 412.51 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-diethyl-4H-isoquinolin-1-yl)-1-morpholin-4-ylethanone;sulfuric acid is sourced from PubChem (CID 2853120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).