1-(5-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-1-methylazetidin-1-ium-3-amine

C20H25N2O+ — CID 90474945

IUPAC1-(5-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-1-methylazetidin-1-ium-3-amine
SMILESCOc1ccc2c(c1)C([N+]1(C)CC(N)C1)c1ccccc1CC2
InChIInChI=1S/C20H25N2O/c1-22(12-16(21)13-22)20-18-6-4-3-5-14(18)7-8-15-9-10-17(23-2)11-19(15)20/h3-6,9-11,16,20H,7-8,12-13,21H2,1-2H3/q+1
InChIKeyLTBBZNZPWQXFCU-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.67
Rot. Bonds2

About 1-(5-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-1-methylazetidin-1-ium-3-amine

1-(5-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-1-methylazetidin-1-ium-3-amine (PubChem CID 90474945) has the molecular formula C20H25N2O+ and a molecular weight of 309.43 g/mol. Its IUPAC name is 1-(5-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-1-methylazetidin-1-ium-3-amine.

Molecular Properties

Compound Name1-(5-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-1-methylazetidin-1-ium-3-amine
PubChem CID90474945
Molecular FormulaC20H25N2O+
Molecular Weight309.43 g/mol
Exact Mass309.20
IUPAC Name1-(5-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-1-methylazetidin-1-ium-3-amine
SMILESCOc1ccc2c(c1)C([N+]1(C)CC(N)C1)c1ccccc1CC2
InChIInChI=1S/C20H25N2O/c1-22(12-16(21)13-22)20-18-6-4-3-5-14(18)7-8-15-9-10-17(23-2)11-19(15)20/h3-6,9-11,16,20H,7-8,12-13,21H2,1-2H3/q+1
InChIKeyLTBBZNZPWQXFCU-UHFFFAOYSA-N
XLogP2.67
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-(5-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-1-methylazetidin-1-ium-3-amine with MolForge

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Related Compounds

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CID 18627821
(1S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride
CID 71756873
(1R,2S)-1-benzyl-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine
CID 118023139
(1R,2S)-2,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-amine
CID 66798065
(1R)-7-methoxy-1-methyl-3,4-dihydro-1H-naphthalen-2-one
CID 86306624
2-amino-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-ol;hydrochloride
CID 52911309
1-benzyl-8-methoxy-1,2,4,5-tetrahydro-2-benzazepin-3-one
CID 70982269
ethyl 6-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-2-carboxylate
CID 83985310
6-methoxy-2,3-dihydro-1H-indene-1-thiol
CID 79374496
[(1S,2R)-1-(4-methoxyphenyl)-2-methyl-1,3-dihydroisoindol-2-ium-2-yl]methyl-trimethylsilane iodide
CID 10479067
7-methoxy-2-(3-methylbutan-2-ylsulfanyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 107763288

Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-1-methylazetidin-1-ium-3-amine?
The IUPAC name of 1-(5-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-1-methylazetidin-1-ium-3-amine (CID 90474945) is 1-(5-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-1-methylazetidin-1-ium-3-amine.
What is the SMILES notation for 1-(5-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-1-methylazetidin-1-ium-3-amine?
The canonical SMILES for 1-(5-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-1-methylazetidin-1-ium-3-amine is COc1ccc2c(c1)C([N+]1(C)CC(N)C1)c1ccccc1CC2.
What is the InChIKey of 1-(5-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-1-methylazetidin-1-ium-3-amine?
The InChIKey is LTBBZNZPWQXFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N2O/c1-22(12-16(21)13-22)20-18-6-4-3-5-14(18)7-8-15-9-10-17(23-2)11-19(15)20/h3-6,9-11,16,20H,7-8,12-13,21H2,1-2H3/q+1.
What are the key properties of 1-(5-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-1-methylazetidin-1-ium-3-amine?
1-(5-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-1-methylazetidin-1-ium-3-amine has a molecular weight of 309.43 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-1-methylazetidin-1-ium-3-amine is sourced from PubChem (CID 90474945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).