[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

C114H125Br3Cl18N7O25P3 — CID 158131386

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;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
SMILESO=C(CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(COC(=O)CCNC(=O)C(Cl)Cl)(COC(=O)C(Cl)Cl)COC(=O)C(Cl)Cl.O=C(CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(COC(=O)CCNC(=O)C(Cl)Cl)(COC(=O)C(Cl)Cl)COC(=O)C(Cl)Cl.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.[Br-].[Br-].[Br-]
InChIInChI=1S/C40H44Cl6N3O9P.2C37H39Cl6N2O8P.3BrH/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;2*38-31(39)34(48)44-21-20-30(47)51-23-37(24-52-35(49)32(40)41,25-53-36(50)33(42)43)45-29(46)19-11-4-12-22-54(26-13-5-1-6-14-26,27-15-7-2-8-16-27)28-17-9-3-10-18-28;;;/h1-3,5-10,13-18,34-36H,4,11-12,19-27H2,(H2-,47,48,49,50,53,54);2*1-3,5-10,13-18,31-33H,4,11-12,19-25H2,(H-,44,45,46,48);3*1H
InChIKeyRVHGWNXQORCIOO-UHFFFAOYSA-N
MW2964.07 g/mol
LogP8.35
Rot. Bonds69

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;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

[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 (PubChem CID 158131386) has the molecular formula C114H125Br3Cl18N7O25P3 and a molecular weight of 2964.07 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;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.

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;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
PubChem CID158131386
Molecular FormulaC114H125Br3Cl18N7O25P3
Molecular Weight2964.07 g/mol
Exact Mass2950.99
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;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
SMILESO=C(CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(COC(=O)CCNC(=O)C(Cl)Cl)(COC(=O)C(Cl)Cl)COC(=O)C(Cl)Cl.O=C(CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(COC(=O)CCNC(=O)C(Cl)Cl)(COC(=O)C(Cl)Cl)COC(=O)C(Cl)Cl.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.[Br-].[Br-].[Br-]
InChIInChI=1S/C40H44Cl6N3O9P.2C37H39Cl6N2O8P.3BrH/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;2*38-31(39)34(48)44-21-20-30(47)51-23-37(24-52-35(49)32(40)41,25-53-36(50)33(42)43)45-29(46)19-11-4-12-22-54(26-13-5-1-6-14-26,27-15-7-2-8-16-27)28-17-9-3-10-18-28;;;/h1-3,5-10,13-18,34-36H,4,11-12,19-27H2,(H2-,47,48,49,50,53,54);2*1-3,5-10,13-18,31-33H,4,11-12,19-25H2,(H-,44,45,46,48);3*1H
InChIKeyRVHGWNXQORCIOO-UHFFFAOYSA-N
XLogP8.35
TPSA440.40 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds69
Heavy Atoms170
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002964.07
LogP ≤ 58.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

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'}

Analyze [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 with MolForge

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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;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?
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;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) 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;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.
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;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?
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;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 is O=C(CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(COC(=O)CCNC(=O)C(Cl)Cl)(COC(=O)C(Cl)Cl)COC(=O)C(Cl)Cl.O=C(CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(COC(=O)CCNC(=O)C(Cl)Cl)(COC(=O)C(Cl)Cl)COC(=O)C(Cl)Cl.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.[Br-].[Br-].[Br-].
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;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?
The InChIKey is RVHGWNXQORCIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44Cl6N3O9P.2C37H39Cl6N2O8P.3BrH/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;2*38-31(39)34(48)44-21-20-30(47)51-23-37(24-52-35(49)32(40)41,25-53-36(50)33(42)43)45-29(46)19-11-4-12-22-54(26-13-5-1-6-14-26,27-15-7-2-8-16-27)28-17-9-3-10-18-28;;;/h1-3,5-10,13-18,34-36H,4,11-12,19-27H2,(H2-,47,48,49,50,53,54);2*1-3,5-10,13-18,31-33H,4,11-12,19-25H2,(H-,44,45,46,48);3*1H.
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;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?
[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 has a molecular weight of 2964.07 g/mol, XLogP of 8.35, 69 rotatable bonds, 7 hydrogen bond donors, and 25 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;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 is sourced from PubChem (CID 158131386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).