[6-oxo-6-[tris[(2,2-dichloroacetyl)oxy]methylamino]hexyl]-triphenylphosphanium

C31H29Cl6NO7P+ — CID 86582947

IUPAC[6-oxo-6-[tris[(2,2-dichloroacetyl)oxy]methylamino]hexyl]-triphenylphosphanium
SMILESO=C(CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(OC(=O)C(Cl)Cl)(OC(=O)C(Cl)Cl)OC(=O)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/p+1
InChIKeyNKQOWIKUTZAYLB-UHFFFAOYSA-O
MW771.27 g/mol
LogP6.31
Rot. Bonds16

About [6-oxo-6-[tris[(2,2-dichloroacetyl)oxy]methylamino]hexyl]-triphenylphosphanium

[6-oxo-6-[tris[(2,2-dichloroacetyl)oxy]methylamino]hexyl]-triphenylphosphanium (PubChem CID 86582947) has the molecular formula C31H29Cl6NO7P+ and a molecular weight of 771.27 g/mol. Its IUPAC name is [6-oxo-6-[tris[(2,2-dichloroacetyl)oxy]methylamino]hexyl]-triphenylphosphanium.

Molecular Properties

Compound Name[6-oxo-6-[tris[(2,2-dichloroacetyl)oxy]methylamino]hexyl]-triphenylphosphanium
PubChem CID86582947
Molecular FormulaC31H29Cl6NO7P+
Molecular Weight771.27 g/mol
Exact Mass767.98
IUPAC Name[6-oxo-6-[tris[(2,2-dichloroacetyl)oxy]methylamino]hexyl]-triphenylphosphanium
SMILESO=C(CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(OC(=O)C(Cl)Cl)(OC(=O)C(Cl)Cl)OC(=O)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/p+1
InChIKeyNKQOWIKUTZAYLB-UHFFFAOYSA-O
XLogP6.31
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.27
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(1Z)-6-triphenylphosphaniumyl-N-[tris[(2,2-dichloroacetyl)oxy]methyl]hexanimidate
CID 86582946
[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
[6-(ethylamino)-6-oxohexyl]-triphenylphosphanium
CID 118603839
(15-methoxy-15-oxopentadecyl)-triphenylphosphanium
CID 10508386
9-carboxynonyl(triphenyl)phosphanium iodide
CID 126698035
(5-methoxy-5-oxopentyl)-triphenylphosphanium
CID 3630851
(6-ethoxy-6-oxohexyl)-triphenylphosphanium
CID 10345272
(5-benzamido-5-oxopentyl)-triphenylphosphanium
CID 19608851
(8-ethoxy-8-oxooctyl)-triphenylphosphanium bromide
CID 20534497
bromomethane;6-carboxyhexyl(triphenyl)phosphanium
CID 177012688
(4-methoxy-4-oxobutyl)-triphenylphosphanium
CID 11015715
10-(carbamoylamino)oxydecyl-triphenylphosphanium
CID 174155032

Frequently Asked Questions

What is the IUPAC name of [6-oxo-6-[tris[(2,2-dichloroacetyl)oxy]methylamino]hexyl]-triphenylphosphanium?
The IUPAC name of [6-oxo-6-[tris[(2,2-dichloroacetyl)oxy]methylamino]hexyl]-triphenylphosphanium (CID 86582947) is [6-oxo-6-[tris[(2,2-dichloroacetyl)oxy]methylamino]hexyl]-triphenylphosphanium.
What is the SMILES notation for [6-oxo-6-[tris[(2,2-dichloroacetyl)oxy]methylamino]hexyl]-triphenylphosphanium?
The canonical SMILES for [6-oxo-6-[tris[(2,2-dichloroacetyl)oxy]methylamino]hexyl]-triphenylphosphanium is O=C(CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(OC(=O)C(Cl)Cl)(OC(=O)C(Cl)Cl)OC(=O)C(Cl)Cl.
What is the InChIKey of [6-oxo-6-[tris[(2,2-dichloroacetyl)oxy]methylamino]hexyl]-triphenylphosphanium?
The InChIKey is NKQOWIKUTZAYLB-UHFFFAOYSA-O. 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/p+1.
What are the key properties of [6-oxo-6-[tris[(2,2-dichloroacetyl)oxy]methylamino]hexyl]-triphenylphosphanium?
[6-oxo-6-[tris[(2,2-dichloroacetyl)oxy]methylamino]hexyl]-triphenylphosphanium has a molecular weight of 771.27 g/mol, XLogP of 6.31, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-oxo-6-[tris[(2,2-dichloroacetyl)oxy]methylamino]hexyl]-triphenylphosphanium is sourced from PubChem (CID 86582947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).