7-chloro-3-[4-[[2-[(dimethylamino)methyl]phenyl]methyl]phenyl]-4-hydroxy-1H-quinolin-2-one;methanesulfonic acid

C27H31ClN2O8S2 — CID 54684829

IUPAC7-chloro-3-[4-[[2-[(dimethylamino)methyl]phenyl]methyl]phenyl]-4-hydroxy-1H-quinolin-2-one;methanesulfonic acid
SMILESCN(C)Cc1ccccc1Cc1ccc(-c2c(O)c3ccc(Cl)cc3[nH]c2=O)cc1.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C25H23ClN2O2.2CH4O3S/c1-28(2)15-19-6-4-3-5-18(19)13-16-7-9-17(10-8-16)23-24(29)21-12-11-20(26)14-22(21)27-25(23)30;2*1-5(2,3)4/h3-12,14H,13,15H2,1-2H3,(H2,27,29,30);2*1H3,(H,2,3,4)
InChIKeyHECIHOARNPUUNM-UHFFFAOYSA-N
MW611.14 g/mol
LogP4.21
Rot. Bonds5

About 7-chloro-3-[4-[[2-[(dimethylamino)methyl]phenyl]methyl]phenyl]-4-hydroxy-1H-quinolin-2-one;methanesulfonic acid

7-chloro-3-[4-[[2-[(dimethylamino)methyl]phenyl]methyl]phenyl]-4-hydroxy-1H-quinolin-2-one;methanesulfonic acid (PubChem CID 54684829) has the molecular formula C27H31ClN2O8S2 and a molecular weight of 611.14 g/mol. Its IUPAC name is 7-chloro-3-[4-[[2-[(dimethylamino)methyl]phenyl]methyl]phenyl]-4-hydroxy-1H-quinolin-2-one;methanesulfonic acid.

Molecular Properties

Compound Name7-chloro-3-[4-[[2-[(dimethylamino)methyl]phenyl]methyl]phenyl]-4-hydroxy-1H-quinolin-2-one;methanesulfonic acid
PubChem CID54684829
Molecular FormulaC27H31ClN2O8S2
Molecular Weight611.14 g/mol
Exact Mass610.12
IUPAC Name7-chloro-3-[4-[[2-[(dimethylamino)methyl]phenyl]methyl]phenyl]-4-hydroxy-1H-quinolin-2-one;methanesulfonic acid
SMILESCN(C)Cc1ccccc1Cc1ccc(-c2c(O)c3ccc(Cl)cc3[nH]c2=O)cc1.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C25H23ClN2O2.2CH4O3S/c1-28(2)15-19-6-4-3-5-18(19)13-16-7-9-17(10-8-16)23-24(29)21-12-11-20(26)14-22(21)27-25(23)30;2*1-5(2,3)4/h3-12,14H,13,15H2,1-2H3,(H2,27,29,30);2*1H3,(H,2,3,4)
InChIKeyHECIHOARNPUUNM-UHFFFAOYSA-N
XLogP4.21
TPSA165.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.14
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 7-chloro-3-[4-[[2-[(dimethylamino)methyl]phenyl]methyl]phenyl]-4-hydroxy-1H-quinolin-2-one;methanesulfonic acid?
The IUPAC name of 7-chloro-3-[4-[[2-[(dimethylamino)methyl]phenyl]methyl]phenyl]-4-hydroxy-1H-quinolin-2-one;methanesulfonic acid (CID 54684829) is 7-chloro-3-[4-[[2-[(dimethylamino)methyl]phenyl]methyl]phenyl]-4-hydroxy-1H-quinolin-2-one;methanesulfonic acid.
What is the SMILES notation for 7-chloro-3-[4-[[2-[(dimethylamino)methyl]phenyl]methyl]phenyl]-4-hydroxy-1H-quinolin-2-one;methanesulfonic acid?
The canonical SMILES for 7-chloro-3-[4-[[2-[(dimethylamino)methyl]phenyl]methyl]phenyl]-4-hydroxy-1H-quinolin-2-one;methanesulfonic acid is CN(C)Cc1ccccc1Cc1ccc(-c2c(O)c3ccc(Cl)cc3[nH]c2=O)cc1.CS(=O)(=O)O.CS(=O)(=O)O.
What is the InChIKey of 7-chloro-3-[4-[[2-[(dimethylamino)methyl]phenyl]methyl]phenyl]-4-hydroxy-1H-quinolin-2-one;methanesulfonic acid?
The InChIKey is HECIHOARNPUUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O2.2CH4O3S/c1-28(2)15-19-6-4-3-5-18(19)13-16-7-9-17(10-8-16)23-24(29)21-12-11-20(26)14-22(21)27-25(23)30;2*1-5(2,3)4/h3-12,14H,13,15H2,1-2H3,(H2,27,29,30);2*1H3,(H,2,3,4).
What are the key properties of 7-chloro-3-[4-[[2-[(dimethylamino)methyl]phenyl]methyl]phenyl]-4-hydroxy-1H-quinolin-2-one;methanesulfonic acid?
7-chloro-3-[4-[[2-[(dimethylamino)methyl]phenyl]methyl]phenyl]-4-hydroxy-1H-quinolin-2-one;methanesulfonic acid has a molecular weight of 611.14 g/mol, XLogP of 4.21, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[4-[[2-[(dimethylamino)methyl]phenyl]methyl]phenyl]-4-hydroxy-1H-quinolin-2-one;methanesulfonic acid is sourced from PubChem (CID 54684829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).