(7,8-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-phenylbutyl]azanium

C22H26NO2+ — CID 9436997

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-phenylbutyl]azanium
SMILESCCC[C@H]([NH2+]Cc1cc(=O)oc2c(C)c(C)ccc12)c1ccccc1
InChIInChI=1S/C22H25NO2/c1-4-8-20(17-9-6-5-7-10-17)23-14-18-13-21(24)25-22-16(3)15(2)11-12-19(18)22/h5-7,9-13,20,23H,4,8,14H2,1-3H3/p+1/t20-/m0/s1
InChIKeyRXXVTWYLYYAAHN-FQEVSTJZSA-O
MW336.46 g/mol
LogP4.01
Rot. Bonds6

About (7,8-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-phenylbutyl]azanium

(7,8-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-phenylbutyl]azanium (PubChem CID 9436997) has the molecular formula C22H26NO2+ and a molecular weight of 336.46 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-phenylbutyl]azanium.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-phenylbutyl]azanium
PubChem CID9436997
Molecular FormulaC22H26NO2+
Molecular Weight336.46 g/mol
Exact Mass336.20
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-phenylbutyl]azanium
SMILESCCC[C@H]([NH2+]Cc1cc(=O)oc2c(C)c(C)ccc12)c1ccccc1
InChIInChI=1S/C22H25NO2/c1-4-8-20(17-9-6-5-7-10-17)23-14-18-13-21(24)25-22-16(3)15(2)11-12-19(18)22/h5-7,9-13,20,23H,4,8,14H2,1-3H3/p+1/t20-/m0/s1
InChIKeyRXXVTWYLYYAAHN-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

(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-phenylbutyl]azanium
CID 9437001
7,8-dimethyl-4-[[[(1S)-1-phenylbutyl]amino]methyl]chromen-2-one
CID 9436998
[(1S)-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium
CID 9256720
(7,8-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9133757
(7,8-dimethyl-2-oxochromen-4-yl)methyl-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8769250
4-[[benzyl(propyl)amino]methyl]-7,8-dimethylchromen-2-one
CID 46269071
4-[(4-benzhydrylpiperazin-1-yl)methyl]-7,8-dimethylchromen-2-one
CID 2450878
7,8-dimethyl-4-(phenoxymethyl)chromen-2-one
CID 7818186
4-(bromomethyl)-7,8-dimethylchromen-2-one
CID 91484430
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 9051499
4-[[benzyl(methyl)amino]methyl]-7,8-dimethylchromen-2-one
CID 943563
4-ethyl-8-methyl-7-[(1R)-1-phenylethoxy]chromen-2-one
CID 799848

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-phenylbutyl]azanium?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-phenylbutyl]azanium (CID 9436997) is (7,8-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-phenylbutyl]azanium.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-phenylbutyl]azanium?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-phenylbutyl]azanium is CCC[C@H]([NH2+]Cc1cc(=O)oc2c(C)c(C)ccc12)c1ccccc1.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-phenylbutyl]azanium?
The InChIKey is RXXVTWYLYYAAHN-FQEVSTJZSA-O. The full InChI is InChI=1S/C22H25NO2/c1-4-8-20(17-9-6-5-7-10-17)23-14-18-13-21(24)25-22-16(3)15(2)11-12-19(18)22/h5-7,9-13,20,23H,4,8,14H2,1-3H3/p+1/t20-/m0/s1.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-phenylbutyl]azanium?
(7,8-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 (7,8-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-phenylbutyl]azanium is sourced from PubChem (CID 9436997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).