[2-chloro-5-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)phenyl]-ethylphosphanyl-methyl-propylazanium

C20H27ClN2O2P+ — CID 54109770

IUPAC[2-chloro-5-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)phenyl]-ethylphosphanyl-methyl-propylazanium
SMILESCCC[N+](C)(PCC)c1cc(N2C(=O)C3C=CCCC3C2=O)ccc1Cl
InChIInChI=1S/C20H27ClN2O2P/c1-4-12-23(3,26-5-2)18-13-14(10-11-17(18)21)22-19(24)15-8-6-7-9-16(15)20(22)25/h6,8,10-11,13,15-16,26H,4-5,7,9,12H2,1-3H3/q+1
InChIKeyJWJFIYLSAFJSDG-UHFFFAOYSA-N
MW393.88 g/mol
LogP4.76
Rot. Bonds6

About [2-chloro-5-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)phenyl]-ethylphosphanyl-methyl-propylazanium

[2-chloro-5-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)phenyl]-ethylphosphanyl-methyl-propylazanium (PubChem CID 54109770) has the molecular formula C20H27ClN2O2P+ and a molecular weight of 393.88 g/mol. Its IUPAC name is [2-chloro-5-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)phenyl]-ethylphosphanyl-methyl-propylazanium.

Molecular Properties

Compound Name[2-chloro-5-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)phenyl]-ethylphosphanyl-methyl-propylazanium
PubChem CID54109770
Molecular FormulaC20H27ClN2O2P+
Molecular Weight393.88 g/mol
Exact Mass393.15
IUPAC Name[2-chloro-5-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)phenyl]-ethylphosphanyl-methyl-propylazanium
SMILESCCC[N+](C)(PCC)c1cc(N2C(=O)C3C=CCCC3C2=O)ccc1Cl
InChIInChI=1S/C20H27ClN2O2P/c1-4-12-23(3,26-5-2)18-13-14(10-11-17(18)21)22-19(24)15-8-6-7-9-16(15)20(22)25/h6,8,10-11,13,15-16,26H,4-5,7,9,12H2,1-3H3/q+1
InChIKeyJWJFIYLSAFJSDG-UHFFFAOYSA-N
XLogP4.76
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.88
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)phenyl]-ethylphosphanyl-methyl-propylazanium?
The IUPAC name of [2-chloro-5-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)phenyl]-ethylphosphanyl-methyl-propylazanium (CID 54109770) is [2-chloro-5-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)phenyl]-ethylphosphanyl-methyl-propylazanium.
What is the SMILES notation for [2-chloro-5-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)phenyl]-ethylphosphanyl-methyl-propylazanium?
The canonical SMILES for [2-chloro-5-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)phenyl]-ethylphosphanyl-methyl-propylazanium is CCC[N+](C)(PCC)c1cc(N2C(=O)C3C=CCCC3C2=O)ccc1Cl.
What is the InChIKey of [2-chloro-5-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)phenyl]-ethylphosphanyl-methyl-propylazanium?
The InChIKey is JWJFIYLSAFJSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O2P/c1-4-12-23(3,26-5-2)18-13-14(10-11-17(18)21)22-19(24)15-8-6-7-9-16(15)20(22)25/h6,8,10-11,13,15-16,26H,4-5,7,9,12H2,1-3H3/q+1.
What are the key properties of [2-chloro-5-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)phenyl]-ethylphosphanyl-methyl-propylazanium?
[2-chloro-5-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)phenyl]-ethylphosphanyl-methyl-propylazanium has a molecular weight of 393.88 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)phenyl]-ethylphosphanyl-methyl-propylazanium is sourced from PubChem (CID 54109770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).