(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-phenylbutyl]azanium

C22H26NO2+ — CID 9437001

IUPAC(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-phenylbutyl]azanium
SMILESCCC[C@H]([NH2+]Cc1cc(=O)oc2cc(C)c(C)cc12)c1ccccc1
InChIInChI=1S/C22H25NO2/c1-4-8-20(17-9-6-5-7-10-17)23-14-18-13-22(24)25-21-12-16(3)15(2)11-19(18)21/h5-7,9-13,20,23H,4,8,14H2,1-3H3/p+1/t20-/m0/s1
InChIKeyZQBXMOIWFBRQRT-FQEVSTJZSA-O
MW336.46 g/mol
LogP4.01
Rot. Bonds6

About (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-phenylbutyl]azanium

(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-phenylbutyl]azanium (PubChem CID 9437001) has the molecular formula C22H26NO2+ and a molecular weight of 336.46 g/mol. Its IUPAC name is (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-phenylbutyl]azanium.

Molecular Properties

Compound Name(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-phenylbutyl]azanium
PubChem CID9437001
Molecular FormulaC22H26NO2+
Molecular Weight336.46 g/mol
Exact Mass336.20
IUPAC Name(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-phenylbutyl]azanium
SMILESCCC[C@H]([NH2+]Cc1cc(=O)oc2cc(C)c(C)cc12)c1ccccc1
InChIInChI=1S/C22H25NO2/c1-4-8-20(17-9-6-5-7-10-17)23-14-18-13-22(24)25-21-12-16(3)15(2)11-19(18)21/h5-7,9-13,20,23H,4,8,14H2,1-3H3/p+1/t20-/m0/s1
InChIKeyZQBXMOIWFBRQRT-FQEVSTJZSA-O
XLogP4.01
TPSA46.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(7,8-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-phenylbutyl]azanium
CID 9436997
benzhydryl-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]azanium
CID 7516039
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]azanium
CID 9266043
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9133852
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-2-methyl-1-thiophen-2-ylpropyl]azanium
CID 9134835
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9052419
6,7-dimethyl-4-[[[(2S)-2-phenylpropyl]amino]methyl]chromen-2-one
CID 9264108
4-[(2-fluorophenyl)sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 4819967
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3,3-diphenylpropanoate
CID 7795348
6,7-dimethyl-4-[[[(1S)-1-phenyl-2-pyrazol-1-ylethyl]amino]methyl]chromen-2-one
CID 95129155
[(1R)-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium
CID 9256697
6,7-dimethyl-4-[[[(S)-phenyl(thiophen-2-yl)methyl]amino]methyl]chromen-2-one
CID 9051367

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-phenylbutyl]azanium?
The IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-phenylbutyl]azanium (CID 9437001) is (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-phenylbutyl]azanium.
What is the SMILES notation for (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-phenylbutyl]azanium?
The canonical SMILES for (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-phenylbutyl]azanium is CCC[C@H]([NH2+]Cc1cc(=O)oc2cc(C)c(C)cc12)c1ccccc1.
What is the InChIKey of (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-phenylbutyl]azanium?
The InChIKey is ZQBXMOIWFBRQRT-FQEVSTJZSA-O. The full InChI is InChI=1S/C22H25NO2/c1-4-8-20(17-9-6-5-7-10-17)23-14-18-13-22(24)25-21-12-16(3)15(2)11-19(18)21/h5-7,9-13,20,23H,4,8,14H2,1-3H3/p+1/t20-/m0/s1.
What are the key properties of (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-phenylbutyl]azanium?
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-phenylbutyl]azanium has a molecular weight of 336.46 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-phenylbutyl]azanium is sourced from PubChem (CID 9437001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).