sodium;bis(4-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole);methane;nitric acid;hydroxide;hydrate

C40H46Cl4N7NaO11 — CID 161252761

IUPACsodium;bis(4-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole);methane;nitric acid;hydroxide;hydrate
SMILESC.C.CC1COC(Cn2cnnc2)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1.CC1COC(Cn2cnnc2)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1.O.O=[N+]([O-])O.[Na+].[OH-]
InChIInChI=1S/2C19H17Cl2N3O3.2CH4.HNO3.Na.2H2O/c2*1-13-9-25-19(27-13,10-24-11-22-23-12-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15;;;2-1(3)4;;;/h2*2-8,11-13H,9-10H2,1H3;2*1H4;(H,2,3,4);;2*1H2/q;;;;;+1;;/p-1
InChIKeyBSOHMSYWUWGFJL-UHFFFAOYSA-M
MW965.65 g/mol
LogP6.26
Rot. Bonds10

About sodium;bis(4-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole);methane;nitric acid;hydroxide;hydrate

sodium;bis(4-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole);methane;nitric acid;hydroxide;hydrate (PubChem CID 161252761) has the molecular formula C40H46Cl4N7NaO11 and a molecular weight of 965.65 g/mol. Its IUPAC name is sodium;bis(4-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole);methane;nitric acid;hydroxide;hydrate.

Molecular Properties

Compound Namesodium;bis(4-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole);methane;nitric acid;hydroxide;hydrate
PubChem CID161252761
Molecular FormulaC40H46Cl4N7NaO11
Molecular Weight965.65 g/mol
Exact Mass963.19
IUPAC Namesodium;bis(4-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole);methane;nitric acid;hydroxide;hydrate
SMILESC.C.CC1COC(Cn2cnnc2)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1.CC1COC(Cn2cnnc2)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1.O.O=[N+]([O-])O.[Na+].[OH-]
InChIInChI=1S/2C19H17Cl2N3O3.2CH4.HNO3.Na.2H2O/c2*1-13-9-25-19(27-13,10-24-11-22-23-12-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15;;;2-1(3)4;;;/h2*2-8,11-13H,9-10H2,1H3;2*1H4;(H,2,3,4);;2*1H2/q;;;;;+1;;/p-1
InChIKeyBSOHMSYWUWGFJL-UHFFFAOYSA-M
XLogP6.26
TPSA241.67 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500965.65
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;bis(4-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole);methane;nitric acid;hydroxide;hydrate?
The IUPAC name of sodium;bis(4-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole);methane;nitric acid;hydroxide;hydrate (CID 161252761) is sodium;bis(4-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole);methane;nitric acid;hydroxide;hydrate.
What is the SMILES notation for sodium;bis(4-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole);methane;nitric acid;hydroxide;hydrate?
The canonical SMILES for sodium;bis(4-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole);methane;nitric acid;hydroxide;hydrate is C.C.CC1COC(Cn2cnnc2)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1.CC1COC(Cn2cnnc2)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1.O.O=[N+]([O-])O.[Na+].[OH-].
What is the InChIKey of sodium;bis(4-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole);methane;nitric acid;hydroxide;hydrate?
The InChIKey is BSOHMSYWUWGFJL-UHFFFAOYSA-M. The full InChI is InChI=1S/2C19H17Cl2N3O3.2CH4.HNO3.Na.2H2O/c2*1-13-9-25-19(27-13,10-24-11-22-23-12-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15;;;2-1(3)4;;;/h2*2-8,11-13H,9-10H2,1H3;2*1H4;(H,2,3,4);;2*1H2/q;;;;;+1;;/p-1.
What are the key properties of sodium;bis(4-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole);methane;nitric acid;hydroxide;hydrate?
sodium;bis(4-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole);methane;nitric acid;hydroxide;hydrate has a molecular weight of 965.65 g/mol, XLogP of 6.26, 10 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;bis(4-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole);methane;nitric acid;hydroxide;hydrate is sourced from PubChem (CID 161252761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).