dimethyl-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-[(1-oxophenalen-2-yl)methyl]azanium;ethane

C25H32NO2+ — CID 142428134

IUPACdimethyl-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-[(1-oxophenalen-2-yl)methyl]azanium;ethane
SMILESC=C(C)C(=C)OCC[N+](C)(C)CC1=Cc2cccc3cccc(c23)C1=O.CC
InChIInChI=1S/C23H26NO2.C2H6/c1-16(2)17(3)26-13-12-24(4,5)15-20-14-19-10-6-8-18-9-7-11-21(22(18)19)23(20)25;1-2/h6-11,14H,1,3,12-13,15H2,2,4-5H3;1-2H3/q+1;
InChIKeyIRERRXDSWAWQRT-UHFFFAOYSA-N
MW378.54 g/mol
LogP5.63
Rot. Bonds7

About dimethyl-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-[(1-oxophenalen-2-yl)methyl]azanium;ethane

dimethyl-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-[(1-oxophenalen-2-yl)methyl]azanium;ethane (PubChem CID 142428134) has the molecular formula C25H32NO2+ and a molecular weight of 378.54 g/mol. Its IUPAC name is dimethyl-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-[(1-oxophenalen-2-yl)methyl]azanium;ethane.

Molecular Properties

Compound Namedimethyl-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-[(1-oxophenalen-2-yl)methyl]azanium;ethane
PubChem CID142428134
Molecular FormulaC25H32NO2+
Molecular Weight378.54 g/mol
Exact Mass378.24
IUPAC Namedimethyl-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-[(1-oxophenalen-2-yl)methyl]azanium;ethane
SMILESC=C(C)C(=C)OCC[N+](C)(C)CC1=Cc2cccc3cccc(c23)C1=O.CC
InChIInChI=1S/C23H26NO2.C2H6/c1-16(2)17(3)26-13-12-24(4,5)15-20-14-19-10-6-8-18-9-7-11-21(22(18)19)23(20)25;1-2/h6-11,14H,1,3,12-13,15H2,2,4-5H3;1-2H3/q+1;
InChIKeyIRERRXDSWAWQRT-UHFFFAOYSA-N
XLogP5.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.54
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze dimethyl-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-[(1-oxophenalen-2-yl)methyl]azanium;ethane with MolForge

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Related Compounds

dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]-[(1-oxophenalen-2-yl)methyl]azanium chloride
CID 159355674
methyl-[(1-oxophenalen-2-yl)methyl]-dipropylazanium chloride
CID 169427324
2-aminophenalen-1-one
CID 13013288
2-[2-[bis(2-aminoethyl)amino]ethyl]phenalen-1-one
CID 146497622
2-[[4-(hydroxymethyl)phenoxy]methyl]phenalen-1-one
CID 142428167
2-(pent-4-enoxymethyl)phenalen-1-one
CID 142428102
bis(2-hydroxyethyl)-[(1-oxophenalen-2-yl)methyl]azanium
CID 140633638
2-methylphenalen-1-one
CID 15695099
2-hydroxyethyl acenaphthylene-1-carboxylate
CID 59547499
chloromethane;2-[[4-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]phenalen-1-one
CID 142428100
benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium iodide
CID 87361071
2-[2,2-bis(prop-2-enoxymethyl)butoxymethyl]phenalen-1-one
CID 142428073

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-[(1-oxophenalen-2-yl)methyl]azanium;ethane?
The IUPAC name of dimethyl-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-[(1-oxophenalen-2-yl)methyl]azanium;ethane (CID 142428134) is dimethyl-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-[(1-oxophenalen-2-yl)methyl]azanium;ethane.
What is the SMILES notation for dimethyl-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-[(1-oxophenalen-2-yl)methyl]azanium;ethane?
The canonical SMILES for dimethyl-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-[(1-oxophenalen-2-yl)methyl]azanium;ethane is C=C(C)C(=C)OCC[N+](C)(C)CC1=Cc2cccc3cccc(c23)C1=O.CC.
What is the InChIKey of dimethyl-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-[(1-oxophenalen-2-yl)methyl]azanium;ethane?
The InChIKey is IRERRXDSWAWQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26NO2.C2H6/c1-16(2)17(3)26-13-12-24(4,5)15-20-14-19-10-6-8-18-9-7-11-21(22(18)19)23(20)25;1-2/h6-11,14H,1,3,12-13,15H2,2,4-5H3;1-2H3/q+1;.
What are the key properties of dimethyl-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-[(1-oxophenalen-2-yl)methyl]azanium;ethane?
dimethyl-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-[(1-oxophenalen-2-yl)methyl]azanium;ethane has a molecular weight of 378.54 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-[(1-oxophenalen-2-yl)methyl]azanium;ethane is sourced from PubChem (CID 142428134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).