[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]-2-methylphenyl]-methoxy-oxoazanium

C19H19N2O5+ — CID 91136842

IUPAC[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]-2-methylphenyl]-methoxy-oxoazanium
SMILESCO[N+](=O)c1ccc(OCCCN2C(=O)c3ccccc3C2=O)cc1C
InChIInChI=1S/C19H19N2O5/c1-13-12-14(8-9-17(13)21(24)25-2)26-11-5-10-20-18(22)15-6-3-4-7-16(15)19(20)23/h3-4,6-9,12H,5,10-11H2,1-2H3/q+1
InChIKeyROIXXEFUHVLSAC-UHFFFAOYSA-N
MW355.37 g/mol
LogP3.03
Rot. Bonds7

About [4-[3-(1,3-dioxoisoindol-2-yl)propoxy]-2-methylphenyl]-methoxy-oxoazanium

[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]-2-methylphenyl]-methoxy-oxoazanium (PubChem CID 91136842) has the molecular formula C19H19N2O5+ and a molecular weight of 355.37 g/mol. Its IUPAC name is [4-[3-(1,3-dioxoisoindol-2-yl)propoxy]-2-methylphenyl]-methoxy-oxoazanium.

Molecular Properties

Compound Name[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]-2-methylphenyl]-methoxy-oxoazanium
PubChem CID91136842
Molecular FormulaC19H19N2O5+
Molecular Weight355.37 g/mol
Exact Mass355.13
IUPAC Name[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]-2-methylphenyl]-methoxy-oxoazanium
SMILESCO[N+](=O)c1ccc(OCCCN2C(=O)c3ccccc3C2=O)cc1C
InChIInChI=1S/C19H19N2O5/c1-13-12-14(8-9-17(13)21(24)25-2)26-11-5-10-20-18(22)15-6-3-4-7-16(15)19(20)23/h3-4,6-9,12H,5,10-11H2,1-2H3/q+1
InChIKeyROIXXEFUHVLSAC-UHFFFAOYSA-N
XLogP3.03
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[8-[4-(2,6-dimethylphenyl)-3-methylphenoxy]octyl]isoindole-1,3-dione
CID 21281160
2-[2-(4-chloro-3-methylphenoxy)ethyl]isoindole-1,3-dione
CID 7542719
2-[3-(4-nitrophenoxy)propyl]isoindole-1,3-dione
CID 11151533
2-[6-[4-(2,6-dimethylphenyl)-3,5-dimethylphenoxy]hexyl]isoindole-1,3-dione
CID 21281146
2-[8-(3-methoxyphenoxy)octyl]isoindole-1,3-dione
CID 90319094
2-[3-(3-bromophenoxy)propyl]isoindole-1,3-dione
CID 68968338
3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(3-methyl-4-nitrophenoxy)acetate
CID 2072660
N-methylmethanamine;2-[4-(3-methylphenoxy)butyl]isoindole-1,3-dione
CID 19830935
2-[[2-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methyl]isoindole-1,3-dione
CID 139959535
4-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzonitrile
CID 18960990
2-[3-(4-ethynylphenoxy)propyl]isoindole-1,3-dione
CID 155919875
2-[6-[3-(4-phenylphenyl)phenoxy]hexyl]isoindole-1,3-dione
CID 21281216

Frequently Asked Questions

What is the IUPAC name of [4-[3-(1,3-dioxoisoindol-2-yl)propoxy]-2-methylphenyl]-methoxy-oxoazanium?
The IUPAC name of [4-[3-(1,3-dioxoisoindol-2-yl)propoxy]-2-methylphenyl]-methoxy-oxoazanium (CID 91136842) is [4-[3-(1,3-dioxoisoindol-2-yl)propoxy]-2-methylphenyl]-methoxy-oxoazanium.
What is the SMILES notation for [4-[3-(1,3-dioxoisoindol-2-yl)propoxy]-2-methylphenyl]-methoxy-oxoazanium?
The canonical SMILES for [4-[3-(1,3-dioxoisoindol-2-yl)propoxy]-2-methylphenyl]-methoxy-oxoazanium is CO[N+](=O)c1ccc(OCCCN2C(=O)c3ccccc3C2=O)cc1C.
What is the InChIKey of [4-[3-(1,3-dioxoisoindol-2-yl)propoxy]-2-methylphenyl]-methoxy-oxoazanium?
The InChIKey is ROIXXEFUHVLSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N2O5/c1-13-12-14(8-9-17(13)21(24)25-2)26-11-5-10-20-18(22)15-6-3-4-7-16(15)19(20)23/h3-4,6-9,12H,5,10-11H2,1-2H3/q+1.
What are the key properties of [4-[3-(1,3-dioxoisoindol-2-yl)propoxy]-2-methylphenyl]-methoxy-oxoazanium?
[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]-2-methylphenyl]-methoxy-oxoazanium has a molecular weight of 355.37 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(1,3-dioxoisoindol-2-yl)propoxy]-2-methylphenyl]-methoxy-oxoazanium is sourced from PubChem (CID 91136842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).