(1Z)-6-triphenylphosphaniumyl-N-[tris[(2,2-dichloroacetyl)oxy]methyl]hexanimidate

C31H28Cl6NO7P — CID 86582946

IUPAC(1Z)-6-triphenylphosphaniumyl-N-[tris[(2,2-dichloroacetyl)oxy]methyl]hexanimidate
SMILESO=C(OC(/N=C(\[O-])CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(OC(=O)C(Cl)Cl)OC(=O)C(Cl)Cl)C(Cl)Cl
InChIInChI=1S/C31H28Cl6NO7P/c32-25(33)28(40)43-31(44-29(41)26(34)35,45-30(42)27(36)37)38-24(39)19-11-4-12-20-46(21-13-5-1-6-14-21,22-15-7-2-8-16-22)23-17-9-3-10-18-23/h1-3,5-10,13-18,25-27H,4,11-12,19-20H2
InChIKeyNKQOWIKUTZAYLB-UHFFFAOYSA-N
MW770.26 g/mol
LogP5.95
Rot. Bonds16

About (1Z)-6-triphenylphosphaniumyl-N-[tris[(2,2-dichloroacetyl)oxy]methyl]hexanimidate

(1Z)-6-triphenylphosphaniumyl-N-[tris[(2,2-dichloroacetyl)oxy]methyl]hexanimidate (PubChem CID 86582946) has the molecular formula C31H28Cl6NO7P and a molecular weight of 770.26 g/mol. Its IUPAC name is (1Z)-6-triphenylphosphaniumyl-N-[tris[(2,2-dichloroacetyl)oxy]methyl]hexanimidate.

Molecular Properties

Compound Name(1Z)-6-triphenylphosphaniumyl-N-[tris[(2,2-dichloroacetyl)oxy]methyl]hexanimidate
PubChem CID86582946
Molecular FormulaC31H28Cl6NO7P
Molecular Weight770.26 g/mol
Exact Mass766.97
IUPAC Name(1Z)-6-triphenylphosphaniumyl-N-[tris[(2,2-dichloroacetyl)oxy]methyl]hexanimidate
SMILESO=C(OC(/N=C(\[O-])CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(OC(=O)C(Cl)Cl)OC(=O)C(Cl)Cl)C(Cl)Cl
InChIInChI=1S/C31H28Cl6NO7P/c32-25(33)28(40)43-31(44-29(41)26(34)35,45-30(42)27(36)37)38-24(39)19-11-4-12-20-46(21-13-5-1-6-14-21,22-15-7-2-8-16-22)23-17-9-3-10-18-23/h1-3,5-10,13-18,25-27H,4,11-12,19-20H2
InChIKeyNKQOWIKUTZAYLB-UHFFFAOYSA-N
XLogP5.95
TPSA114.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.26
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[6-oxo-6-[tris[(2,2-dichloroacetyl)oxy]methylamino]hexyl]-triphenylphosphanium
CID 86582947
9-carboxynonyl(triphenyl)phosphanium iodide
CID 126698035
(6-ethoxy-6-oxohexyl)-triphenylphosphanium
CID 10345272
(15-methoxy-15-oxopentadecyl)-triphenylphosphanium
CID 10508386
(8-ethoxy-8-oxooctyl)-triphenylphosphanium bromide
CID 20534497
bromomethane;6-carboxyhexyl(triphenyl)phosphanium
CID 177012688
(5-methoxy-5-oxopentyl)-triphenylphosphanium
CID 3630851
12-methyltridec-12-enyl(triphenyl)phosphanium
CID 172616044
triphenyl(7-triphenylphosphaniumylheptyl)phosphanium dibromide
CID 19082496
3-triphenylphosphaniumylpropanoate;hydrobromide
CID 131665697
[6-[[1,3-bis[3-[(2,2-dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium
CID 134222917
[12-(4-carbamothioylphenoxy)-12-oxododecyl]-triphenylphosphanium
CID 102514686

Frequently Asked Questions

What is the IUPAC name of (1Z)-6-triphenylphosphaniumyl-N-[tris[(2,2-dichloroacetyl)oxy]methyl]hexanimidate?
The IUPAC name of (1Z)-6-triphenylphosphaniumyl-N-[tris[(2,2-dichloroacetyl)oxy]methyl]hexanimidate (CID 86582946) is (1Z)-6-triphenylphosphaniumyl-N-[tris[(2,2-dichloroacetyl)oxy]methyl]hexanimidate.
What is the SMILES notation for (1Z)-6-triphenylphosphaniumyl-N-[tris[(2,2-dichloroacetyl)oxy]methyl]hexanimidate?
The canonical SMILES for (1Z)-6-triphenylphosphaniumyl-N-[tris[(2,2-dichloroacetyl)oxy]methyl]hexanimidate is O=C(OC(/N=C(\[O-])CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(OC(=O)C(Cl)Cl)OC(=O)C(Cl)Cl)C(Cl)Cl.
What is the InChIKey of (1Z)-6-triphenylphosphaniumyl-N-[tris[(2,2-dichloroacetyl)oxy]methyl]hexanimidate?
The InChIKey is NKQOWIKUTZAYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28Cl6NO7P/c32-25(33)28(40)43-31(44-29(41)26(34)35,45-30(42)27(36)37)38-24(39)19-11-4-12-20-46(21-13-5-1-6-14-21,22-15-7-2-8-16-22)23-17-9-3-10-18-23/h1-3,5-10,13-18,25-27H,4,11-12,19-20H2.
What are the key properties of (1Z)-6-triphenylphosphaniumyl-N-[tris[(2,2-dichloroacetyl)oxy]methyl]hexanimidate?
(1Z)-6-triphenylphosphaniumyl-N-[tris[(2,2-dichloroacetyl)oxy]methyl]hexanimidate has a molecular weight of 770.26 g/mol, XLogP of 5.95, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-6-triphenylphosphaniumyl-N-[tris[(2,2-dichloroacetyl)oxy]methyl]hexanimidate is sourced from PubChem (CID 86582946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).