4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one

C21H25N2O2+ — CID 8864736

IUPAC4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one
SMILESCc1cc2oc(=O)cc(C[n+]3ccc(N(C)C)cc3)c2cc1C(C)C
InChIInChI=1S/C21H25N2O2/c1-14(2)18-12-19-16(11-21(24)25-20(19)10-15(18)3)13-23-8-6-17(7-9-23)22(4)5/h6-12,14H,13H2,1-5H3/q+1
InChIKeyVGDKDRMKTYPQCN-UHFFFAOYSA-N
MW337.44 g/mol
LogP3.63
Rot. Bonds4

About 4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one

4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one (PubChem CID 8864736) has the molecular formula C21H25N2O2+ and a molecular weight of 337.44 g/mol. Its IUPAC name is 4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one.

Molecular Properties

Compound Name4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one
PubChem CID8864736
Molecular FormulaC21H25N2O2+
Molecular Weight337.44 g/mol
Exact Mass337.19
IUPAC Name4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one
SMILESCc1cc2oc(=O)cc(C[n+]3ccc(N(C)C)cc3)c2cc1C(C)C
InChIInChI=1S/C21H25N2O2/c1-14(2)18-12-19-16(11-21(24)25-20(19)10-15(18)3)13-23-8-6-17(7-9-23)22(4)5/h6-12,14H,13H2,1-5H3/q+1
InChIKeyVGDKDRMKTYPQCN-UHFFFAOYSA-N
XLogP3.63
TPSA37.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 3632309
4-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 8747302
4-[(dibenzylamino)methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 2465808
4-[[1-cyclopropylethyl(methyl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 51112683
4-[[(3-methoxyphenyl)methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 2656756
6-chloro-4-(isoquinolin-2-ium-2-ylmethyl)-7-methylchromen-2-one
CID 8828917
4-[[(2S)-2,3-dihydroxypropyl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 99814044
7-methyl-6-propan-2-yl-4-[(thiophen-2-ylmethylamino)methyl]chromen-2-one
CID 9265816
4-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 27224868
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dimethylbenzoate
CID 4591948
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl-(2-phenylethyl)azanium
CID 7590079
4-[(4-chloro-3-methylphenoxy)methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 4043101

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one?
The IUPAC name of 4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one (CID 8864736) is 4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one.
What is the SMILES notation for 4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one?
The canonical SMILES for 4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one is Cc1cc2oc(=O)cc(C[n+]3ccc(N(C)C)cc3)c2cc1C(C)C.
What is the InChIKey of 4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one?
The InChIKey is VGDKDRMKTYPQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N2O2/c1-14(2)18-12-19-16(11-21(24)25-20(19)10-15(18)3)13-23-8-6-17(7-9-23)22(4)5/h6-12,14H,13H2,1-5H3/q+1.
What are the key properties of 4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one?
4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one has a molecular weight of 337.44 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one is sourced from PubChem (CID 8864736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).