[6-[[1-[3-[(2,2-dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]-3-(2,2-dichloroacetyl)oxypropan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium

C40H45Cl6N3O9P+ — CID 134222915

IUPAC[6-[[1-[3-[(2,2-dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]-3-(2,2-dichloroacetyl)oxypropan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium
SMILESO=C(CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(COC(=O)CCNC(=O)C(Cl)Cl)(COC(=O)CCNC(=O)C(Cl)Cl)COC(=O)C(Cl)Cl
InChIInChI=1S/C40H44Cl6N3O9P/c41-34(42)37(53)47-22-20-32(51)56-25-40(27-58-39(55)36(45)46,26-57-33(52)21-23-48-38(54)35(43)44)49-31(50)19-11-4-12-24-59(28-13-5-1-6-14-28,29-15-7-2-8-16-29)30-17-9-3-10-18-30/h1-3,5-10,13-18,34-36H,4,11-12,19-27H2,(H2-,47,48,49,50,53,54)/p+1
InChIKeyYSSSVCHAGGLNDD-UHFFFAOYSA-O
MW955.50 g/mol
LogP5.45
Rot. Bonds25

About [6-[[1-[3-[(2,2-dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]-3-(2,2-dichloroacetyl)oxypropan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium

[6-[[1-[3-[(2,2-dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]-3-(2,2-dichloroacetyl)oxypropan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium (PubChem CID 134222915) has the molecular formula C40H45Cl6N3O9P+ and a molecular weight of 955.50 g/mol. Its IUPAC name is [6-[[1-[3-[(2,2-dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]-3-(2,2-dichloroacetyl)oxypropan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium.

Molecular Properties

Compound Name[6-[[1-[3-[(2,2-dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]-3-(2,2-dichloroacetyl)oxypropan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium
PubChem CID134222915
Molecular FormulaC40H45Cl6N3O9P+
Molecular Weight955.50 g/mol
Exact Mass952.10
IUPAC Name[6-[[1-[3-[(2,2-dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]-3-(2,2-dichloroacetyl)oxypropan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium
SMILESO=C(CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(COC(=O)CCNC(=O)C(Cl)Cl)(COC(=O)CCNC(=O)C(Cl)Cl)COC(=O)C(Cl)Cl
InChIInChI=1S/C40H44Cl6N3O9P/c41-34(42)37(53)47-22-20-32(51)56-25-40(27-58-39(55)36(45)46,26-57-33(52)21-23-48-38(54)35(43)44)49-31(50)19-11-4-12-24-59(28-13-5-1-6-14-28,29-15-7-2-8-16-29)30-17-9-3-10-18-30/h1-3,5-10,13-18,34-36H,4,11-12,19-27H2,(H2-,47,48,49,50,53,54)/p+1
InChIKeyYSSSVCHAGGLNDD-UHFFFAOYSA-O
XLogP5.45
TPSA166.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.50
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[6-[[1,3-Bis[(2,2-dichloroacetyl)oxy]-2-[(2,2-dichloroacetyl)oxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium
CID 139147147
[6-[[1,3-Bis[(2,2-dichloroacetyl)oxy]-2-[(2,2-dichloroacetyl)oxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium;ethoxyethane;bromide
CID 139147146
[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-[[1-[3-[(2,2-Dichloroacetyl)amino]propanoyloxy]-3-(2,2-dichloroacetyl)oxy-2-[(2,2-dichloroacetyl)oxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium
CID 134222919
[6-[[1,3-Bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium
CID 134222932
[6-[[1-[3-[(2,2-Dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]-3-(2,2-dichloroacetyl)oxypropan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium;bis([6-[[1-[3-[(2,2-dichloroacetyl)amino]propanoyloxy]-3-(2,2-dichloroacetyl)oxy-2-[(2,2-dichloroacetyl)oxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium);tribromide
CID 158131386
[6-[[1,3-Bis[3-[(2,2-dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium bromide
CID 158324378
[6-[[1,3-Bis[3-[(2,2-dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium;3-[(2,2-dichloroacetyl)amino]propanoic acid;[6-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium;methane;dibromide
CID 158917532
[6-[[1-[3-[(2,2-Dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]-3-(2,2-dichloroacetyl)oxypropan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium bromide
CID 162005172
[6-[[1-(2,2-Dichloroacetyl)oxy-2-[(2,2-dichloroacetyl)oxymethyl]-3-[dimethyl(octadecyl)silyl]oxypropan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium
CID 168475860

Frequently Asked Questions

What is the IUPAC name of [6-[[1-[3-[(2,2-dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]-3-(2,2-dichloroacetyl)oxypropan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium?
The IUPAC name of [6-[[1-[3-[(2,2-dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]-3-(2,2-dichloroacetyl)oxypropan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium (CID 134222915) is [6-[[1-[3-[(2,2-dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]-3-(2,2-dichloroacetyl)oxypropan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium.
What is the SMILES notation for [6-[[1-[3-[(2,2-dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]-3-(2,2-dichloroacetyl)oxypropan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium?
The canonical SMILES for [6-[[1-[3-[(2,2-dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]-3-(2,2-dichloroacetyl)oxypropan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium is O=C(CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(COC(=O)CCNC(=O)C(Cl)Cl)(COC(=O)CCNC(=O)C(Cl)Cl)COC(=O)C(Cl)Cl.
What is the InChIKey of [6-[[1-[3-[(2,2-dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]-3-(2,2-dichloroacetyl)oxypropan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium?
The InChIKey is YSSSVCHAGGLNDD-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H44Cl6N3O9P/c41-34(42)37(53)47-22-20-32(51)56-25-40(27-58-39(55)36(45)46,26-57-33(52)21-23-48-38(54)35(43)44)49-31(50)19-11-4-12-24-59(28-13-5-1-6-14-28,29-15-7-2-8-16-29)30-17-9-3-10-18-30/h1-3,5-10,13-18,34-36H,4,11-12,19-27H2,(H2-,47,48,49,50,53,54)/p+1.
What are the key properties of [6-[[1-[3-[(2,2-dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]-3-(2,2-dichloroacetyl)oxypropan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium?
[6-[[1-[3-[(2,2-dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]-3-(2,2-dichloroacetyl)oxypropan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium has a molecular weight of 955.50 g/mol, XLogP of 5.45, 25 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[1-[3-[(2,2-dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]-3-(2,2-dichloroacetyl)oxypropan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium is sourced from PubChem (CID 134222915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).