methyl-[(1-oxophenalen-2-yl)methyl]-dipropylazanium chloride

C21H26ClNO — CID 169427324

IUPACmethyl-[(1-oxophenalen-2-yl)methyl]-dipropylazanium chloride
SMILESCCC[N+](C)(CCC)CC1=Cc2cccc3cccc(c23)C1=O.[Cl-]
InChIInChI=1S/C21H26NO.ClH/c1-4-12-22(3,13-5-2)15-18-14-17-10-6-8-16-9-7-11-19(20(16)17)21(18)23;/h6-11,14H,4-5,12-13,15H2,1-3H3;1H/q+1;/p-1
InChIKeyUEBFJCNOWYJHDE-UHFFFAOYSA-M
MW343.90 g/mol
LogP1.69
Rot. Bonds6

About methyl-[(1-oxophenalen-2-yl)methyl]-dipropylazanium chloride

methyl-[(1-oxophenalen-2-yl)methyl]-dipropylazanium chloride (PubChem CID 169427324) has the molecular formula C21H26ClNO and a molecular weight of 343.90 g/mol. Its IUPAC name is methyl-[(1-oxophenalen-2-yl)methyl]-dipropylazanium chloride.

Molecular Properties

Compound Namemethyl-[(1-oxophenalen-2-yl)methyl]-dipropylazanium chloride
PubChem CID169427324
Molecular FormulaC21H26ClNO
Molecular Weight343.90 g/mol
Exact Mass343.17
IUPAC Namemethyl-[(1-oxophenalen-2-yl)methyl]-dipropylazanium chloride
SMILESCCC[N+](C)(CCC)CC1=Cc2cccc3cccc(c23)C1=O.[Cl-]
InChIInChI=1S/C21H26NO.ClH/c1-4-12-22(3,13-5-2)15-18-14-17-10-6-8-16-9-7-11-19(20(16)17)21(18)23;/h6-11,14H,4-5,12-13,15H2,1-3H3;1H/q+1;/p-1
InChIKeyUEBFJCNOWYJHDE-UHFFFAOYSA-M
XLogP1.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.90
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]-[(1-oxophenalen-2-yl)methyl]azanium chloride
CID 159355674
dimethyl-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-[(1-oxophenalen-2-yl)methyl]azanium;ethane
CID 142428134
2-aminophenalen-1-one
CID 13013288
2-methylphenalen-1-one
CID 15695099
bis(2-hydroxyethyl)-[(1-oxophenalen-2-yl)methyl]azanium
CID 140633638
diethoxy-[ethoxy-[(1-oxophenalen-2-yl)methoxy]methyl]sulfanium
CID 142428092
2-[2-[bis(2-aminoethyl)amino]ethyl]phenalen-1-one
CID 146497622
2-(piperazine-1,4-diium-1-ylmethyl)phenalen-1-one
CID 140633643
chloromethane;2-[[4-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]phenalen-1-one
CID 142428100
2-[2,2-bis(prop-2-enoxymethyl)butoxymethyl]phenalen-1-one
CID 142428073
2-[[4-(hydroxymethyl)phenoxy]methyl]phenalen-1-one
CID 142428167
2-(pent-4-enoxymethyl)phenalen-1-one
CID 142428102

Frequently Asked Questions

What is the IUPAC name of methyl-[(1-oxophenalen-2-yl)methyl]-dipropylazanium chloride?
The IUPAC name of methyl-[(1-oxophenalen-2-yl)methyl]-dipropylazanium chloride (CID 169427324) is methyl-[(1-oxophenalen-2-yl)methyl]-dipropylazanium chloride.
What is the SMILES notation for methyl-[(1-oxophenalen-2-yl)methyl]-dipropylazanium chloride?
The canonical SMILES for methyl-[(1-oxophenalen-2-yl)methyl]-dipropylazanium chloride is CCC[N+](C)(CCC)CC1=Cc2cccc3cccc(c23)C1=O.[Cl-].
What is the InChIKey of methyl-[(1-oxophenalen-2-yl)methyl]-dipropylazanium chloride?
The InChIKey is UEBFJCNOWYJHDE-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H26NO.ClH/c1-4-12-22(3,13-5-2)15-18-14-17-10-6-8-16-9-7-11-19(20(16)17)21(18)23;/h6-11,14H,4-5,12-13,15H2,1-3H3;1H/q+1;/p-1.
What are the key properties of methyl-[(1-oxophenalen-2-yl)methyl]-dipropylazanium chloride?
methyl-[(1-oxophenalen-2-yl)methyl]-dipropylazanium chloride has a molecular weight of 343.90 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(1-oxophenalen-2-yl)methyl]-dipropylazanium chloride is sourced from PubChem (CID 169427324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).