[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

C37H40Cl6N2O8P+ — CID 134222919

IUPAC[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
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
InChIInChI=1S/C37H39Cl6N2O8P/c38-31(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/h1-3,5-10,13-18,31-33H,4,11-12,19-25H2,(H-,44,45,46,48)/p+1
InChIKeyTXJDADSNVAMYNO-UHFFFAOYSA-O
MW884.42 g/mol
LogP5.94
Rot. Bonds22

About [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

[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 (PubChem CID 134222919) has the molecular formula C37H40Cl6N2O8P+ and a molecular weight of 884.42 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID134222919
Molecular FormulaC37H40Cl6N2O8P+
Molecular Weight884.42 g/mol
Exact Mass881.06
IUPAC Name[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
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
InChIInChI=1S/C37H39Cl6N2O8P/c38-31(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/h1-3,5-10,13-18,31-33H,4,11-12,19-25H2,(H-,44,45,46,48)/p+1
InChIKeyTXJDADSNVAMYNO-UHFFFAOYSA-O
XLogP5.94
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.42
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 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.
What is the InChIKey of [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?
The InChIKey is TXJDADSNVAMYNO-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H39Cl6N2O8P/c38-31(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/h1-3,5-10,13-18,31-33H,4,11-12,19-25H2,(H-,44,45,46,48)/p+1.
What are the key properties of [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?
[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 has a molecular weight of 884.42 g/mol, XLogP of 5.94, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 134222919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).