[6-[[1,3-bis[3-[(2,2-dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium;3-[(2,2-dichloroacetyl)amino]propanoic acid;[6-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium;methane;dibromide

C77H96Br2Cl8N6O17P2 — CID 158917532

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;3-[(2,2-dichloroacetyl)amino]propanoic acid;[6-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium;methane;dibromide
SMILESC.O=C(CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(CO)(CO)CO.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.O=C(O)CCNC(=O)C(Cl)Cl.[Br-].[Br-]
InChIInChI=1S/C43H49Cl6N4O10P.C28H34NO4P.C5H7Cl2NO3.CH4.2BrH/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;30-21-28(22-31,23-32)29-27(33)19-11-4-12-20-34(24-13-5-1-6-14-24,25-15-7-2-8-16-25)26-17-9-3-10-18-26;6-4(7)5(11)8-2-1-3(9)10;;;/h1-3,5-10,13-18,37-39H,4,11-12,19-29H2,(H3-,50,51,52,53,54,58,59,60);1-3,5-10,13-18,30-32H,4,11-12,19-23H2;4H,1-2H2,(H,8,11)(H,9,10);1H4;2*1H
InChIKeyANBPWIFRDPBWPQ-UHFFFAOYSA-N
MW1883.02 g/mol
LogP2.35
Rot. Bonds45

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;3-[(2,2-dichloroacetyl)amino]propanoic acid;[6-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium;methane;dibromide

[6-[[1,3-bis[3-[(2,2-dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium;3-[(2,2-dichloroacetyl)amino]propanoic acid;[6-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium;methane;dibromide (PubChem CID 158917532) has the molecular formula C77H96Br2Cl8N6O17P2 and a molecular weight of 1883.02 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;3-[(2,2-dichloroacetyl)amino]propanoic acid;[6-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium;methane;dibromide.

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;3-[(2,2-dichloroacetyl)amino]propanoic acid;[6-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium;methane;dibromide
PubChem CID158917532
Molecular FormulaC77H96Br2Cl8N6O17P2
Molecular Weight1883.02 g/mol
Exact Mass1876.22
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;3-[(2,2-dichloroacetyl)amino]propanoic acid;[6-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium;methane;dibromide
SMILESC.O=C(CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(CO)(CO)CO.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.O=C(O)CCNC(=O)C(Cl)Cl.[Br-].[Br-]
InChIInChI=1S/C43H49Cl6N4O10P.C28H34NO4P.C5H7Cl2NO3.CH4.2BrH/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;30-21-28(22-31,23-32)29-27(33)19-11-4-12-20-34(24-13-5-1-6-14-24,25-15-7-2-8-16-25)26-17-9-3-10-18-26;6-4(7)5(11)8-2-1-3(9)10;;;/h1-3,5-10,13-18,37-39H,4,11-12,19-29H2,(H3-,50,51,52,53,54,58,59,60);1-3,5-10,13-18,30-32H,4,11-12,19-23H2;4H,1-2H2,(H,8,11)(H,9,10);1H4;2*1H
InChIKeyANBPWIFRDPBWPQ-UHFFFAOYSA-N
XLogP2.35
TPSA351.49 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds45
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001883.02
LogP ≤ 52.35
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

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;3-[(2,2-dichloroacetyl)amino]propanoic acid;[6-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium;methane;dibromide?
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;3-[(2,2-dichloroacetyl)amino]propanoic acid;[6-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium;methane;dibromide (CID 158917532) 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;3-[(2,2-dichloroacetyl)amino]propanoic acid;[6-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium;methane;dibromide.
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;3-[(2,2-dichloroacetyl)amino]propanoic acid;[6-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium;methane;dibromide?
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;3-[(2,2-dichloroacetyl)amino]propanoic acid;[6-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium;methane;dibromide is C.O=C(CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(CO)(CO)CO.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.O=C(O)CCNC(=O)C(Cl)Cl.[Br-].[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;3-[(2,2-dichloroacetyl)amino]propanoic acid;[6-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium;methane;dibromide?
The InChIKey is ANBPWIFRDPBWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49Cl6N4O10P.C28H34NO4P.C5H7Cl2NO3.CH4.2BrH/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;30-21-28(22-31,23-32)29-27(33)19-11-4-12-20-34(24-13-5-1-6-14-24,25-15-7-2-8-16-25)26-17-9-3-10-18-26;6-4(7)5(11)8-2-1-3(9)10;;;/h1-3,5-10,13-18,37-39H,4,11-12,19-29H2,(H3-,50,51,52,53,54,58,59,60);1-3,5-10,13-18,30-32H,4,11-12,19-23H2;4H,1-2H2,(H,8,11)(H,9,10);1H4;2*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;3-[(2,2-dichloroacetyl)amino]propanoic acid;[6-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium;methane;dibromide?
[6-[[1,3-bis[3-[(2,2-dichloroacetyl)amino]propanoyloxy]-2-[3-[(2,2-dichloroacetyl)amino]propanoyloxymethyl]propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium;3-[(2,2-dichloroacetyl)amino]propanoic acid;[6-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium;methane;dibromide has a molecular weight of 1883.02 g/mol, XLogP of 2.35, 45 rotatable bonds, 10 hydrogen bond donors, and 16 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;3-[(2,2-dichloroacetyl)amino]propanoic acid;[6-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxohexyl]-triphenylphosphanium;methane;dibromide is sourced from PubChem (CID 158917532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).