(6-chloro-4-oxochromen-3-yl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium

C17H23ClN2O2+2 — CID 7445667

IUPAC(6-chloro-4-oxochromen-3-yl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium
SMILESC[NH+]1CCC([NH+](C)Cc2coc3ccc(Cl)cc3c2=O)CC1
InChIInChI=1S/C17H21ClN2O2/c1-19-7-5-14(6-8-19)20(2)10-12-11-22-16-4-3-13(18)9-15(16)17(12)21/h3-4,9,11,14H,5-8,10H2,1-2H3/p+2
InChIKeyYBSJONIOYGPOPL-UHFFFAOYSA-P
MW322.84 g/mol
LogP0.14
Rot. Bonds3

About (6-chloro-4-oxochromen-3-yl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium

(6-chloro-4-oxochromen-3-yl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium (PubChem CID 7445667) has the molecular formula C17H23ClN2O2+2 and a molecular weight of 322.84 g/mol. Its IUPAC name is (6-chloro-4-oxochromen-3-yl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium.

Molecular Properties

Compound Name(6-chloro-4-oxochromen-3-yl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium
PubChem CID7445667
Molecular FormulaC17H23ClN2O2+2
Molecular Weight322.84 g/mol
Exact Mass322.14
IUPAC Name(6-chloro-4-oxochromen-3-yl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium
SMILESC[NH+]1CCC([NH+](C)Cc2coc3ccc(Cl)cc3c2=O)CC1
InChIInChI=1S/C17H21ClN2O2/c1-19-7-5-14(6-8-19)20(2)10-12-11-22-16-4-3-13(18)9-15(16)17(12)21/h3-4,9,11,14H,5-8,10H2,1-2H3/p+2
InChIKeyYBSJONIOYGPOPL-UHFFFAOYSA-P
XLogP0.14
TPSA39.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-4-oxochromen-3-yl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium?
The IUPAC name of (6-chloro-4-oxochromen-3-yl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium (CID 7445667) is (6-chloro-4-oxochromen-3-yl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium.
What is the SMILES notation for (6-chloro-4-oxochromen-3-yl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium?
The canonical SMILES for (6-chloro-4-oxochromen-3-yl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium is C[NH+]1CCC([NH+](C)Cc2coc3ccc(Cl)cc3c2=O)CC1.
What is the InChIKey of (6-chloro-4-oxochromen-3-yl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium?
The InChIKey is YBSJONIOYGPOPL-UHFFFAOYSA-P. The full InChI is InChI=1S/C17H21ClN2O2/c1-19-7-5-14(6-8-19)20(2)10-12-11-22-16-4-3-13(18)9-15(16)17(12)21/h3-4,9,11,14H,5-8,10H2,1-2H3/p+2.
What are the key properties of (6-chloro-4-oxochromen-3-yl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium?
(6-chloro-4-oxochromen-3-yl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium has a molecular weight of 322.84 g/mol, XLogP of 0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4-oxochromen-3-yl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium is sourced from PubChem (CID 7445667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).