[6-[[1,3-bis[(2,2-dichloroacetyl)oxy]-2-[(2,2-dichloroacetyl)oxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium;ethoxyethane;bromide

C38H45BrCl6NO8P — CID 139147146

IUPAC[6-[[1,3-bis[(2,2-dichloroacetyl)oxy]-2-[(2,2-dichloroacetyl)oxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium;ethoxyethane;bromide
SMILESCCOCC.O=C(CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(COC(=O)C(Cl)Cl)(COC(=O)C(Cl)Cl)COC(=O)C(Cl)Cl.[Br-]
InChIInChI=1S/C34H34Cl6NO7P.C4H10O.BrH/c35-28(36)31(43)46-21-34(22-47-32(44)29(37)38,23-48-33(45)30(39)40)41-27(42)19-11-4-12-20-49(24-13-5-1-6-14-24,25-15-7-2-8-16-25)26-17-9-3-10-18-26;1-3-5-4-2;/h1-3,5-10,13-18,28-30H,4,11-12,19-23H2;3-4H2,1-2H3;1H
InChIKeyOYSCHSSLQGZPIH-UHFFFAOYSA-N
MW967.37 g/mol
LogP4.48
Rot. Bonds21

About [6-[[1,3-bis[(2,2-dichloroacetyl)oxy]-2-[(2,2-dichloroacetyl)oxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium;ethoxyethane;bromide

[6-[[1,3-bis[(2,2-dichloroacetyl)oxy]-2-[(2,2-dichloroacetyl)oxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium;ethoxyethane;bromide (PubChem CID 139147146) has the molecular formula C38H45BrCl6NO8P and a molecular weight of 967.37 g/mol. Its IUPAC name is [6-[[1,3-bis[(2,2-dichloroacetyl)oxy]-2-[(2,2-dichloroacetyl)oxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium;ethoxyethane;bromide.

Molecular Properties

Compound Name[6-[[1,3-bis[(2,2-dichloroacetyl)oxy]-2-[(2,2-dichloroacetyl)oxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium;ethoxyethane;bromide
PubChem CID139147146
Molecular FormulaC38H45BrCl6NO8P
Molecular Weight967.37 g/mol
Exact Mass963.02
IUPAC Name[6-[[1,3-bis[(2,2-dichloroacetyl)oxy]-2-[(2,2-dichloroacetyl)oxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium;ethoxyethane;bromide
SMILESCCOCC.O=C(CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(COC(=O)C(Cl)Cl)(COC(=O)C(Cl)Cl)COC(=O)C(Cl)Cl.[Br-]
InChIInChI=1S/C34H34Cl6NO7P.C4H10O.BrH/c35-28(36)31(43)46-21-34(22-47-32(44)29(37)38,23-48-33(45)30(39)40)41-27(42)19-11-4-12-20-49(24-13-5-1-6-14-24,25-15-7-2-8-16-25)26-17-9-3-10-18-26;1-3-5-4-2;/h1-3,5-10,13-18,28-30H,4,11-12,19-23H2;3-4H2,1-2H3;1H
InChIKeyOYSCHSSLQGZPIH-UHFFFAOYSA-N
XLogP4.48
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500967.37
LogP ≤ 54.48
H-Bond Donors ≤ 51
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-bis[(2,2-dichloroacetyl)oxy]-2-[(2,2-dichloroacetyl)oxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium;ethoxyethane;bromide?
The IUPAC name of [6-[[1,3-bis[(2,2-dichloroacetyl)oxy]-2-[(2,2-dichloroacetyl)oxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium;ethoxyethane;bromide (CID 139147146) is [6-[[1,3-bis[(2,2-dichloroacetyl)oxy]-2-[(2,2-dichloroacetyl)oxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium;ethoxyethane;bromide.
What is the SMILES notation for [6-[[1,3-bis[(2,2-dichloroacetyl)oxy]-2-[(2,2-dichloroacetyl)oxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium;ethoxyethane;bromide?
The canonical SMILES for [6-[[1,3-bis[(2,2-dichloroacetyl)oxy]-2-[(2,2-dichloroacetyl)oxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium;ethoxyethane;bromide is CCOCC.O=C(CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(COC(=O)C(Cl)Cl)(COC(=O)C(Cl)Cl)COC(=O)C(Cl)Cl.[Br-].
What is the InChIKey of [6-[[1,3-bis[(2,2-dichloroacetyl)oxy]-2-[(2,2-dichloroacetyl)oxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium;ethoxyethane;bromide?
The InChIKey is OYSCHSSLQGZPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34Cl6NO7P.C4H10O.BrH/c35-28(36)31(43)46-21-34(22-47-32(44)29(37)38,23-48-33(45)30(39)40)41-27(42)19-11-4-12-20-49(24-13-5-1-6-14-24,25-15-7-2-8-16-25)26-17-9-3-10-18-26;1-3-5-4-2;/h1-3,5-10,13-18,28-30H,4,11-12,19-23H2;3-4H2,1-2H3;1H.
What are the key properties of [6-[[1,3-bis[(2,2-dichloroacetyl)oxy]-2-[(2,2-dichloroacetyl)oxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium;ethoxyethane;bromide?
[6-[[1,3-bis[(2,2-dichloroacetyl)oxy]-2-[(2,2-dichloroacetyl)oxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium;ethoxyethane;bromide has a molecular weight of 967.37 g/mol, XLogP of 4.48, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[1,3-bis[(2,2-dichloroacetyl)oxy]-2-[(2,2-dichloroacetyl)oxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium;ethoxyethane;bromide is sourced from PubChem (CID 139147146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).