4-[4-[(dimethylamino)methyl]phenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one;methanesulfonic acid

C18H25N3O4S — CID 87217845

IUPAC4-[4-[(dimethylamino)methyl]phenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one;methanesulfonic acid
SMILESCN(C)Cc1ccc(-c2n[nH]c(=O)c3c2CCCC3)cc1.CS(=O)(=O)O
InChIInChI=1S/C17H21N3O.CH4O3S/c1-20(2)11-12-7-9-13(10-8-12)16-14-5-3-4-6-15(14)17(21)19-18-16;1-5(2,3)4/h7-10H,3-6,11H2,1-2H3,(H,19,21);1H3,(H,2,3,4)
InChIKeyMDDORAGNKKHCBF-UHFFFAOYSA-N
MW379.48 g/mol
LogP1.88
Rot. Bonds3

About 4-[4-[(dimethylamino)methyl]phenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one;methanesulfonic acid

4-[4-[(dimethylamino)methyl]phenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one;methanesulfonic acid (PubChem CID 87217845) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is 4-[4-[(dimethylamino)methyl]phenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one;methanesulfonic acid.

Molecular Properties

Compound Name4-[4-[(dimethylamino)methyl]phenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one;methanesulfonic acid
PubChem CID87217845
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC Name4-[4-[(dimethylamino)methyl]phenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one;methanesulfonic acid
SMILESCN(C)Cc1ccc(-c2n[nH]c(=O)c3c2CCCC3)cc1.CS(=O)(=O)O
InChIInChI=1S/C17H21N3O.CH4O3S/c1-20(2)11-12-7-9-13(10-8-12)16-14-5-3-4-6-15(14)17(21)19-18-16;1-5(2,3)4/h7-10H,3-6,11H2,1-2H3,(H,19,21);1H3,(H,2,3,4)
InChIKeyMDDORAGNKKHCBF-UHFFFAOYSA-N
XLogP1.88
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 51.88
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 4-[4-[(dimethylamino)methyl]phenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one;methanesulfonic acid?
The IUPAC name of 4-[4-[(dimethylamino)methyl]phenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one;methanesulfonic acid (CID 87217845) is 4-[4-[(dimethylamino)methyl]phenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one;methanesulfonic acid.
What is the SMILES notation for 4-[4-[(dimethylamino)methyl]phenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one;methanesulfonic acid?
The canonical SMILES for 4-[4-[(dimethylamino)methyl]phenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one;methanesulfonic acid is CN(C)Cc1ccc(-c2n[nH]c(=O)c3c2CCCC3)cc1.CS(=O)(=O)O.
What is the InChIKey of 4-[4-[(dimethylamino)methyl]phenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one;methanesulfonic acid?
The InChIKey is MDDORAGNKKHCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O.CH4O3S/c1-20(2)11-12-7-9-13(10-8-12)16-14-5-3-4-6-15(14)17(21)19-18-16;1-5(2,3)4/h7-10H,3-6,11H2,1-2H3,(H,19,21);1H3,(H,2,3,4).
What are the key properties of 4-[4-[(dimethylamino)methyl]phenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one;methanesulfonic acid?
4-[4-[(dimethylamino)methyl]phenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one;methanesulfonic acid has a molecular weight of 379.48 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(dimethylamino)methyl]phenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one;methanesulfonic acid is sourced from PubChem (CID 87217845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).