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

C43H50Cl6N4O10P+ — CID 134222917

IUPAC[6-[[1,3-bis[3-[(2,2-dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]propan-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)CCNC(=O)C(Cl)Cl
InChIInChI=1S/C43H49Cl6N4O10P/c44-37(45)40(58)50-23-20-34(55)61-27-43(28-62-35(56)21-24-51-41(59)38(46)47,29-63-36(57)22-25-52-42(60)39(48)49)53-33(54)19-11-4-12-26-64(30-13-5-1-6-14-30,31-15-7-2-8-16-31)32-17-9-3-10-18-32/h1-3,5-10,13-18,37-39H,4,11-12,19-29H2,(H3-,50,51,52,53,54,58,59,60)/p+1
InChIKeyGPFROOLYFYUVQS-UHFFFAOYSA-O
MW1026.58 g/mol
LogP4.96
Rot. Bonds28

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

[6-[[1,3-bis[3-[(2,2-dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium (PubChem CID 134222917) has the molecular formula C43H50Cl6N4O10P+ and a molecular weight of 1026.58 g/mol. Its IUPAC name is [6-[[1,3-bis[3-[(2,2-dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium.

Molecular Properties

Compound Name[6-[[1,3-bis[3-[(2,2-dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium
PubChem CID134222917
Molecular FormulaC43H50Cl6N4O10P+
Molecular Weight1026.58 g/mol
Exact Mass1023.14
IUPAC Name[6-[[1,3-bis[3-[(2,2-dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]propan-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)CCNC(=O)C(Cl)Cl
InChIInChI=1S/C43H49Cl6N4O10P/c44-37(45)40(58)50-23-20-34(55)61-27-43(28-62-35(56)21-24-51-41(59)38(46)47,29-63-36(57)22-25-52-42(60)39(48)49)53-33(54)19-11-4-12-26-64(30-13-5-1-6-14-30,31-15-7-2-8-16-31)32-17-9-3-10-18-32/h1-3,5-10,13-18,37-39H,4,11-12,19-29H2,(H3-,50,51,52,53,54,58,59,60)/p+1
InChIKeyGPFROOLYFYUVQS-UHFFFAOYSA-O
XLogP4.96
TPSA195.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms64
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001026.58
LogP ≤ 54.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-bis[3-[(2,2-dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium with MolForge

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Related Compounds

[6-oxo-6-[tris[(2,2-dichloroacetyl)oxy]methylamino]hexyl]-triphenylphosphanium
CID 86582947
[6-(ethylamino)-6-oxohexyl]-triphenylphosphanium
CID 118603839
(6-ethoxy-6-oxohexyl)-triphenylphosphanium
CID 10345272
(15-methoxy-15-oxopentadecyl)-triphenylphosphanium
CID 10508386
(8-ethoxy-8-oxooctyl)-triphenylphosphanium bromide
CID 20534497
(5-methoxy-5-oxopentyl)-triphenylphosphanium
CID 3630851
(4-methoxy-4-oxobutyl)-triphenylphosphanium
CID 11015715
(5-benzamido-5-oxopentyl)-triphenylphosphanium
CID 19608851
[4-[2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]ethylamino]-4-oxobutyl]-triphenylphosphanium chloride
CID 131745686
bromomethane;6-carboxyhexyl(triphenyl)phosphanium
CID 177012688
8-(carboxyamino)octyl-triphenylphosphanium
CID 158859185
(1Z)-6-triphenylphosphaniumyl-N-[tris[(2,2-dichloroacetyl)oxy]methyl]hexanimidate
CID 86582946

Frequently Asked Questions

What is the IUPAC name of [6-[[1,3-bis[3-[(2,2-dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium?
The IUPAC name of [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) is [6-[[1,3-bis[3-[(2,2-dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium.
What is the SMILES notation for [6-[[1,3-bis[3-[(2,2-dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium?
The canonical SMILES for [6-[[1,3-bis[3-[(2,2-dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]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)CCNC(=O)C(Cl)Cl)COC(=O)CCNC(=O)C(Cl)Cl.
What is the InChIKey of [6-[[1,3-bis[3-[(2,2-dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium?
The InChIKey is GPFROOLYFYUVQS-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H49Cl6N4O10P/c44-37(45)40(58)50-23-20-34(55)61-27-43(28-62-35(56)21-24-51-41(59)38(46)47,29-63-36(57)22-25-52-42(60)39(48)49)53-33(54)19-11-4-12-26-64(30-13-5-1-6-14-30,31-15-7-2-8-16-31)32-17-9-3-10-18-32/h1-3,5-10,13-18,37-39H,4,11-12,19-29H2,(H3-,50,51,52,53,54,58,59,60)/p+1.
What are the key properties of [6-[[1,3-bis[3-[(2,2-dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium?
[6-[[1,3-bis[3-[(2,2-dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium has a molecular weight of 1026.58 g/mol, XLogP of 4.96, 28 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[1,3-bis[3-[(2,2-dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium is sourced from PubChem (CID 134222917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).