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

C43H50BrCl6N4O10P — CID 158324378

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 bromide
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.[Br-]
InChIInChI=1S/C43H49Cl6N4O10P.BrH/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);1H
InChIKeyQFKOLICWGNZDMU-UHFFFAOYSA-N
MW1106.49 g/mol
LogP1.96
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 bromide

[6-[[1,3-bis[3-[(2,2-dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium bromide (PubChem CID 158324378) has the molecular formula C43H50BrCl6N4O10P and a molecular weight of 1106.49 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 bromide.

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 bromide
PubChem CID158324378
Molecular FormulaC43H50BrCl6N4O10P
Molecular Weight1106.49 g/mol
Exact Mass1102.06
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 bromide
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.[Br-]
InChIInChI=1S/C43H49Cl6N4O10P.BrH/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);1H
InChIKeyQFKOLICWGNZDMU-UHFFFAOYSA-N
XLogP1.96
TPSA195.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms65
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001106.49
LogP ≤ 51.96
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'}

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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 bromide?
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 bromide (CID 158324378) 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 bromide.
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 bromide?
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 bromide 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.[Br-].
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 bromide?
The InChIKey is QFKOLICWGNZDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49Cl6N4O10P.BrH/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);1H.
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 bromide?
[6-[[1,3-bis[3-[(2,2-dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium bromide has a molecular weight of 1106.49 g/mol, XLogP of 1.96, 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 bromide is sourced from PubChem (CID 158324378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).