cycloheptyl-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]azanium

C19H26NO2+ — CID 9265963

IUPACcycloheptyl-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]azanium
SMILESCc1cc2oc(=O)cc(C[NH2+]C3CCCCCC3)c2cc1C
InChIInChI=1S/C19H25NO2/c1-13-9-17-15(11-19(21)22-18(17)10-14(13)2)12-20-16-7-5-3-4-6-8-16/h9-11,16,20H,3-8,12H2,1-2H3/p+1
InChIKeyUJUFJLJNRZTBAR-UHFFFAOYSA-O
MW300.42 g/mol
LogP3.20
Rot. Bonds3

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

cycloheptyl-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]azanium (PubChem CID 9265963) has the molecular formula C19H26NO2+ and a molecular weight of 300.42 g/mol. Its IUPAC name is cycloheptyl-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]azanium.

Molecular Properties

Compound Namecycloheptyl-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]azanium
PubChem CID9265963
Molecular FormulaC19H26NO2+
Molecular Weight300.42 g/mol
Exact Mass300.20
IUPAC Namecycloheptyl-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]azanium
SMILESCc1cc2oc(=O)cc(C[NH2+]C3CCCCCC3)c2cc1C
InChIInChI=1S/C19H25NO2/c1-13-9-17-15(11-19(21)22-18(17)10-14(13)2)12-20-16-7-5-3-4-6-8-16/h9-11,16,20H,3-8,12H2,1-2H3/p+1
InChIKeyUJUFJLJNRZTBAR-UHFFFAOYSA-O
XLogP3.20
TPSA46.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 53.20
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

cyclopentyl-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-dimethylazanium
CID 8875827
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-(4-hydroxycyclohexyl)azanium
CID 9265667
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[3-(2-oxoazepan-1-yl)propyl]azanium
CID 9264194
4-[[(2-hydroxycyclopentyl)methyl-methylamino]methyl]-6,7-dimethylchromen-2-one
CID 109397687
methyl (2S)-1-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperidine-2-carboxylate
CID 34923696
4-[[1,3-benzodioxol-5-ylmethyl(cyclopentyl)amino]methyl]-6,7-dimethylchromen-2-one
CID 34941219
6,7-dimethyl-4-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]chromen-2-one
CID 50983259
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055500
(4-hydroxycyclohexyl)-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium
CID 9265670
6,7-dimethyl-4-[[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one
CID 36900963
6,7-dimethyl-4-[[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]chromen-2-one
CID 9260416
(3S)-1-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperidin-1-ium-3-carboxamide
CID 9304739

Frequently Asked Questions

What is the IUPAC name of cycloheptyl-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]azanium?
The IUPAC name of cycloheptyl-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]azanium (CID 9265963) is cycloheptyl-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]azanium.
What is the SMILES notation for cycloheptyl-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]azanium?
The canonical SMILES for cycloheptyl-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]azanium is Cc1cc2oc(=O)cc(C[NH2+]C3CCCCCC3)c2cc1C.
What is the InChIKey of cycloheptyl-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]azanium?
The InChIKey is UJUFJLJNRZTBAR-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H25NO2/c1-13-9-17-15(11-19(21)22-18(17)10-14(13)2)12-20-16-7-5-3-4-6-8-16/h9-11,16,20H,3-8,12H2,1-2H3/p+1.
What are the key properties of cycloheptyl-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]azanium?
cycloheptyl-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]azanium has a molecular weight of 300.42 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptyl-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]azanium is sourced from PubChem (CID 9265963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).