dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]-[(1-oxophenalen-2-yl)methyl]azanium chloride

C22H25ClN2O2 — CID 159355674

IUPACdimethyl-[2-(2-methylprop-2-enoylamino)ethyl]-[(1-oxophenalen-2-yl)methyl]azanium chloride
SMILESC=C(C)C(=O)NCC[N+](C)(C)CC1=Cc2cccc3cccc(c23)C1=O.[Cl-]
InChIInChI=1S/C22H24N2O2.ClH/c1-15(2)22(26)23-11-12-24(3,4)14-18-13-17-9-5-7-16-8-6-10-19(20(16)17)21(18)25;/h5-10,13H,1,11-12,14H2,2-4H3;1H
InChIKeyCFGLMNZFADZBRO-UHFFFAOYSA-N
MW384.91 g/mol
LogP0.19
Rot. Bonds6

About dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]-[(1-oxophenalen-2-yl)methyl]azanium chloride

dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]-[(1-oxophenalen-2-yl)methyl]azanium chloride (PubChem CID 159355674) has the molecular formula C22H25ClN2O2 and a molecular weight of 384.91 g/mol. Its IUPAC name is dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]-[(1-oxophenalen-2-yl)methyl]azanium chloride.

Molecular Properties

Compound Namedimethyl-[2-(2-methylprop-2-enoylamino)ethyl]-[(1-oxophenalen-2-yl)methyl]azanium chloride
PubChem CID159355674
Molecular FormulaC22H25ClN2O2
Molecular Weight384.91 g/mol
Exact Mass384.16
IUPAC Namedimethyl-[2-(2-methylprop-2-enoylamino)ethyl]-[(1-oxophenalen-2-yl)methyl]azanium chloride
SMILESC=C(C)C(=O)NCC[N+](C)(C)CC1=Cc2cccc3cccc(c23)C1=O.[Cl-]
InChIInChI=1S/C22H24N2O2.ClH/c1-15(2)22(26)23-11-12-24(3,4)14-18-13-17-9-5-7-16-8-6-10-19(20(16)17)21(18)25;/h5-10,13H,1,11-12,14H2,2-4H3;1H
InChIKeyCFGLMNZFADZBRO-UHFFFAOYSA-N
XLogP0.19
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-[(1-oxophenalen-2-yl)methyl]azanium;ethane
CID 142428134
methyl-[(1-oxophenalen-2-yl)methyl]-dipropylazanium chloride
CID 169427324
2-[2-[bis(2-aminoethyl)amino]ethyl]phenalen-1-one
CID 146497622
trimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium;hydroiodide
CID 118388931
bis(2-hydroxyethyl)-[(1-oxophenalen-2-yl)methyl]azanium
CID 140633638
2-methylprop-2-enoic acid;phenalen-1-one
CID 138521176
2-aminophenalen-1-one
CID 13013288
benzyl-diethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium bromide
CID 155773845
2-methylphenalen-1-one
CID 15695099
[3-[dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium
CID 138394841
(1,3-dioxoisoindol-2-yl) 3-(2-methylprop-2-enoylamino)propanoate
CID 101388898
trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride
CID 177404233

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]-[(1-oxophenalen-2-yl)methyl]azanium chloride?
The IUPAC name of dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]-[(1-oxophenalen-2-yl)methyl]azanium chloride (CID 159355674) is dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]-[(1-oxophenalen-2-yl)methyl]azanium chloride.
What is the SMILES notation for dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]-[(1-oxophenalen-2-yl)methyl]azanium chloride?
The canonical SMILES for dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]-[(1-oxophenalen-2-yl)methyl]azanium chloride is C=C(C)C(=O)NCC[N+](C)(C)CC1=Cc2cccc3cccc(c23)C1=O.[Cl-].
What is the InChIKey of dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]-[(1-oxophenalen-2-yl)methyl]azanium chloride?
The InChIKey is CFGLMNZFADZBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2.ClH/c1-15(2)22(26)23-11-12-24(3,4)14-18-13-17-9-5-7-16-8-6-10-19(20(16)17)21(18)25;/h5-10,13H,1,11-12,14H2,2-4H3;1H.
What are the key properties of dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]-[(1-oxophenalen-2-yl)methyl]azanium chloride?
dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]-[(1-oxophenalen-2-yl)methyl]azanium chloride has a molecular weight of 384.91 g/mol, XLogP of 0.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]-[(1-oxophenalen-2-yl)methyl]azanium chloride is sourced from PubChem (CID 159355674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).