4-[[bis(2-methylpropyl)azaniumyl]methyl]-7-methyl-2-oxochromen-6-olate

C19H27NO3 — CID 44666248

IUPAC4-[[bis(2-methylpropyl)azaniumyl]methyl]-7-methyl-2-oxochromen-6-olate
SMILESCc1cc2oc(=O)cc(C[NH+](CC(C)C)CC(C)C)c2cc1[O-]
InChIInChI=1S/C19H27NO3/c1-12(2)9-20(10-13(3)4)11-15-7-19(22)23-18-6-14(5)17(21)8-16(15)18/h6-8,12-13,21H,9-11H2,1-5H3
InChIKeyVQYVWSKUKYNANZ-UHFFFAOYSA-N
MW317.43 g/mol
LogP1.87
Rot. Bonds6

About 4-[[bis(2-methylpropyl)azaniumyl]methyl]-7-methyl-2-oxochromen-6-olate

4-[[bis(2-methylpropyl)azaniumyl]methyl]-7-methyl-2-oxochromen-6-olate (PubChem CID 44666248) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is 4-[[bis(2-methylpropyl)azaniumyl]methyl]-7-methyl-2-oxochromen-6-olate.

Molecular Properties

Compound Name4-[[bis(2-methylpropyl)azaniumyl]methyl]-7-methyl-2-oxochromen-6-olate
PubChem CID44666248
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name4-[[bis(2-methylpropyl)azaniumyl]methyl]-7-methyl-2-oxochromen-6-olate
SMILESCc1cc2oc(=O)cc(C[NH+](CC(C)C)CC(C)C)c2cc1[O-]
InChIInChI=1S/C19H27NO3/c1-12(2)9-20(10-13(3)4)11-15-7-19(22)23-18-6-14(5)17(21)8-16(15)18/h6-8,12-13,21H,9-11H2,1-5H3
InChIKeyVQYVWSKUKYNANZ-UHFFFAOYSA-N
XLogP1.87
TPSA57.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6,7-dimethyl-2-oxochromen-4-yl)methyl-ethyl-(thiophen-2-ylmethyl)azanium
CID 8718620
4-[[benzyl(methyl)azaniumyl]methyl]-2-oxo-7-phenylchromen-6-olate
CID 44664741
4-[(4-benzylpiperazin-1-ium-1-yl)methyl]-7-methyl-2-oxochromen-6-olate
CID 44666462
(6,7-dimethyl-2-oxochromen-4-yl)methyl-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9198869
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethyl-[(3-fluorophenyl)methyl]azanium
CID 8744064
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055500
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethyl-(thiophen-2-ylmethyl)azanium
CID 8718421
4-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 3632309
6,7-dimethyl-4-[[4-(2-methylpropoxy)piperidin-1-yl]methyl]chromen-2-one
CID 87022018
[2-(diethylamino)-2-oxoethyl]-methyl-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]azanium
CID 8692662
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenyl)acetate
CID 8527160
4-[[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 40518431

Frequently Asked Questions

What is the IUPAC name of 4-[[bis(2-methylpropyl)azaniumyl]methyl]-7-methyl-2-oxochromen-6-olate?
The IUPAC name of 4-[[bis(2-methylpropyl)azaniumyl]methyl]-7-methyl-2-oxochromen-6-olate (CID 44666248) is 4-[[bis(2-methylpropyl)azaniumyl]methyl]-7-methyl-2-oxochromen-6-olate.
What is the SMILES notation for 4-[[bis(2-methylpropyl)azaniumyl]methyl]-7-methyl-2-oxochromen-6-olate?
The canonical SMILES for 4-[[bis(2-methylpropyl)azaniumyl]methyl]-7-methyl-2-oxochromen-6-olate is Cc1cc2oc(=O)cc(C[NH+](CC(C)C)CC(C)C)c2cc1[O-].
What is the InChIKey of 4-[[bis(2-methylpropyl)azaniumyl]methyl]-7-methyl-2-oxochromen-6-olate?
The InChIKey is VQYVWSKUKYNANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-12(2)9-20(10-13(3)4)11-15-7-19(22)23-18-6-14(5)17(21)8-16(15)18/h6-8,12-13,21H,9-11H2,1-5H3.
What are the key properties of 4-[[bis(2-methylpropyl)azaniumyl]methyl]-7-methyl-2-oxochromen-6-olate?
4-[[bis(2-methylpropyl)azaniumyl]methyl]-7-methyl-2-oxochromen-6-olate has a molecular weight of 317.43 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[bis(2-methylpropyl)azaniumyl]methyl]-7-methyl-2-oxochromen-6-olate is sourced from PubChem (CID 44666248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).