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

C34H35Cl6NO7P+ — CID 139147147

IUPAC[6-[[1,3-bis[(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)C(Cl)Cl)(COC(=O)C(Cl)Cl)COC(=O)C(Cl)Cl
InChIInChI=1S/C34H34Cl6NO7P/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/h1-3,5-10,13-18,28-30H,4,11-12,19-23H2/p+1
InChIKeyGUQAFTCMFFISDE-UHFFFAOYSA-O
MW813.35 g/mol
LogP6.44
Rot. Bonds19

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

[6-[[1,3-bis[(2,2-dichloroacetyl)oxy]-2-[(2,2-dichloroacetyl)oxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium (PubChem CID 139147147) has the molecular formula C34H35Cl6NO7P+ and a molecular weight of 813.35 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.

Molecular Properties

Compound Name[6-[[1,3-bis[(2,2-dichloroacetyl)oxy]-2-[(2,2-dichloroacetyl)oxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium
PubChem CID139147147
Molecular FormulaC34H35Cl6NO7P+
Molecular Weight813.35 g/mol
Exact Mass810.03
IUPAC Name[6-[[1,3-bis[(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)C(Cl)Cl)(COC(=O)C(Cl)Cl)COC(=O)C(Cl)Cl
InChIInChI=1S/C34H34Cl6NO7P/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/h1-3,5-10,13-18,28-30H,4,11-12,19-23H2/p+1
InChIKeyGUQAFTCMFFISDE-UHFFFAOYSA-O
XLogP6.44
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.35
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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?
The IUPAC name of [6-[[1,3-bis[(2,2-dichloroacetyl)oxy]-2-[(2,2-dichloroacetyl)oxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium (CID 139147147) is [6-[[1,3-bis[(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-bis[(2,2-dichloroacetyl)oxy]-2-[(2,2-dichloroacetyl)oxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium?
The canonical SMILES for [6-[[1,3-bis[(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)C(Cl)Cl)(COC(=O)C(Cl)Cl)COC(=O)C(Cl)Cl.
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?
The InChIKey is GUQAFTCMFFISDE-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H34Cl6NO7P/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/h1-3,5-10,13-18,28-30H,4,11-12,19-23H2/p+1.
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?
[6-[[1,3-bis[(2,2-dichloroacetyl)oxy]-2-[(2,2-dichloroacetyl)oxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium has a molecular weight of 813.35 g/mol, XLogP of 6.44, 19 rotatable bonds, 1 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 139147147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).