bis(butanedioic acid);ethane-1,2-diamine;hydroxy-[[hydroxy(oxo)phosphaniumyl]oxymethoxy]-oxophosphanium;2,3,4,5,6-pentachlorophenol

C17H25Cl5N2O15P2+2 — CID 173288791

IUPACbis(butanedioic acid);ethane-1,2-diamine;hydroxy-[[hydroxy(oxo)phosphaniumyl]oxymethoxy]-oxophosphanium;2,3,4,5,6-pentachlorophenol
SMILESNCCN.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O.O=[P+](O)OCO[P+](=O)O.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C6HCl5O.2C4H6O4.C2H8N2.CH2O6P2/c7-1-2(8)4(10)6(12)5(11)3(1)9;2*5-3(6)1-2-4(7)8;3-1-2-4;2-8(3)6-1-7-9(4)5/h12H;2*1-2H2,(H,5,6)(H,7,8);1-4H2;1H2/p+2
InChIKeyJSFLLBWWNMWGAO-UHFFFAOYSA-P
MW736.60 g/mol
LogP3.71
Rot. Bonds11

About bis(butanedioic acid);ethane-1,2-diamine;hydroxy-[[hydroxy(oxo)phosphaniumyl]oxymethoxy]-oxophosphanium;2,3,4,5,6-pentachlorophenol

bis(butanedioic acid);ethane-1,2-diamine;hydroxy-[[hydroxy(oxo)phosphaniumyl]oxymethoxy]-oxophosphanium;2,3,4,5,6-pentachlorophenol (PubChem CID 173288791) has the molecular formula C17H25Cl5N2O15P2+2 and a molecular weight of 736.60 g/mol. Its IUPAC name is bis(butanedioic acid);ethane-1,2-diamine;hydroxy-[[hydroxy(oxo)phosphaniumyl]oxymethoxy]-oxophosphanium;2,3,4,5,6-pentachlorophenol.

Molecular Properties

Compound Namebis(butanedioic acid);ethane-1,2-diamine;hydroxy-[[hydroxy(oxo)phosphaniumyl]oxymethoxy]-oxophosphanium;2,3,4,5,6-pentachlorophenol
PubChem CID173288791
Molecular FormulaC17H25Cl5N2O15P2+2
Molecular Weight736.60 g/mol
Exact Mass733.92
IUPAC Namebis(butanedioic acid);ethane-1,2-diamine;hydroxy-[[hydroxy(oxo)phosphaniumyl]oxymethoxy]-oxophosphanium;2,3,4,5,6-pentachlorophenol
SMILESNCCN.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O.O=[P+](O)OCO[P+](=O)O.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C6HCl5O.2C4H6O4.C2H8N2.CH2O6P2/c7-1-2(8)4(10)6(12)5(11)3(1)9;2*5-3(6)1-2-4(7)8;3-1-2-4;2-8(3)6-1-7-9(4)5/h12H;2*1-2H2,(H,5,6)(H,7,8);1-4H2;1H2/p+2
InChIKeyJSFLLBWWNMWGAO-UHFFFAOYSA-P
XLogP3.71
TPSA314.53 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.60
LogP ≤ 53.71
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(butanedioic acid);ethane-1,2-diamine;hydroxy-[[hydroxy(oxo)phosphaniumyl]oxymethoxy]-oxophosphanium;2,3,4,5,6-pentachlorophenol?
The IUPAC name of bis(butanedioic acid);ethane-1,2-diamine;hydroxy-[[hydroxy(oxo)phosphaniumyl]oxymethoxy]-oxophosphanium;2,3,4,5,6-pentachlorophenol (CID 173288791) is bis(butanedioic acid);ethane-1,2-diamine;hydroxy-[[hydroxy(oxo)phosphaniumyl]oxymethoxy]-oxophosphanium;2,3,4,5,6-pentachlorophenol.
What is the SMILES notation for bis(butanedioic acid);ethane-1,2-diamine;hydroxy-[[hydroxy(oxo)phosphaniumyl]oxymethoxy]-oxophosphanium;2,3,4,5,6-pentachlorophenol?
The canonical SMILES for bis(butanedioic acid);ethane-1,2-diamine;hydroxy-[[hydroxy(oxo)phosphaniumyl]oxymethoxy]-oxophosphanium;2,3,4,5,6-pentachlorophenol is NCCN.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O.O=[P+](O)OCO[P+](=O)O.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of bis(butanedioic acid);ethane-1,2-diamine;hydroxy-[[hydroxy(oxo)phosphaniumyl]oxymethoxy]-oxophosphanium;2,3,4,5,6-pentachlorophenol?
The InChIKey is JSFLLBWWNMWGAO-UHFFFAOYSA-P. The full InChI is InChI=1S/C6HCl5O.2C4H6O4.C2H8N2.CH2O6P2/c7-1-2(8)4(10)6(12)5(11)3(1)9;2*5-3(6)1-2-4(7)8;3-1-2-4;2-8(3)6-1-7-9(4)5/h12H;2*1-2H2,(H,5,6)(H,7,8);1-4H2;1H2/p+2.
What are the key properties of bis(butanedioic acid);ethane-1,2-diamine;hydroxy-[[hydroxy(oxo)phosphaniumyl]oxymethoxy]-oxophosphanium;2,3,4,5,6-pentachlorophenol?
bis(butanedioic acid);ethane-1,2-diamine;hydroxy-[[hydroxy(oxo)phosphaniumyl]oxymethoxy]-oxophosphanium;2,3,4,5,6-pentachlorophenol has a molecular weight of 736.60 g/mol, XLogP of 3.71, 11 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(butanedioic acid);ethane-1,2-diamine;hydroxy-[[hydroxy(oxo)phosphaniumyl]oxymethoxy]-oxophosphanium;2,3,4,5,6-pentachlorophenol is sourced from PubChem (CID 173288791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).