chloro(chloromethoxy)methane;1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide;pyridine-4-carboxamide;(NE)-N-(pyridin-2-ylmethylidene)hydroxylamine;dichloride

C28H32Cl4N8O6 — CID 172966368

IUPACchloro(chloromethoxy)methane;1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide;pyridine-4-carboxamide;(NE)-N-(pyridin-2-ylmethylidene)hydroxylamine;dichloride
SMILESClCOCCl.NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1.NC(=O)c1ccncc1.O/N=C/c1ccccn1.[Cl-].[Cl-]
InChIInChI=1S/C14H14N4O3.2C6H6N2O.C2H4Cl2O.2ClH/c15-14(19)12-4-7-17(8-5-12)10-21-11-18-6-2-1-3-13(18)9-16-20;7-6(9)5-1-3-8-4-2-5;9-8-5-6-3-1-2-4-7-6;3-1-5-2-4;;/h1-9H,10-11H2,(H-,15,19);1-4H,(H2,7,9);1-5,9H;1-2H2;2*1H/b;;8-5+;;;
InChIKeyHCEIGNGAGOKBEG-SZTWBEMGSA-N
MW718.43 g/mol
LogP-3.73
Rot. Bonds10

About chloro(chloromethoxy)methane;1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide;pyridine-4-carboxamide;(NE)-N-(pyridin-2-ylmethylidene)hydroxylamine;dichloride

chloro(chloromethoxy)methane;1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide;pyridine-4-carboxamide;(NE)-N-(pyridin-2-ylmethylidene)hydroxylamine;dichloride (PubChem CID 172966368) has the molecular formula C28H32Cl4N8O6 and a molecular weight of 718.43 g/mol. Its IUPAC name is chloro(chloromethoxy)methane;1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide;pyridine-4-carboxamide;(NE)-N-(pyridin-2-ylmethylidene)hydroxylamine;dichloride.

Molecular Properties

Compound Namechloro(chloromethoxy)methane;1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide;pyridine-4-carboxamide;(NE)-N-(pyridin-2-ylmethylidene)hydroxylamine;dichloride
PubChem CID172966368
Molecular FormulaC28H32Cl4N8O6
Molecular Weight718.43 g/mol
Exact Mass716.12
IUPAC Namechloro(chloromethoxy)methane;1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide;pyridine-4-carboxamide;(NE)-N-(pyridin-2-ylmethylidene)hydroxylamine;dichloride
SMILESClCOCCl.NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1.NC(=O)c1ccncc1.O/N=C/c1ccccn1.[Cl-].[Cl-]
InChIInChI=1S/C14H14N4O3.2C6H6N2O.C2H4Cl2O.2ClH/c15-14(19)12-4-7-17(8-5-12)10-21-11-18-6-2-1-3-13(18)9-16-20;7-6(9)5-1-3-8-4-2-5;9-8-5-6-3-1-2-4-7-6;3-1-5-2-4;;/h1-9H,10-11H2,(H-,15,19);1-4H,(H2,7,9);1-5,9H;1-2H2;2*1H/b;;8-5+;;;
InChIKeyHCEIGNGAGOKBEG-SZTWBEMGSA-N
XLogP-3.73
TPSA203.36 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500718.43
LogP ≤ 5-3.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chloro(chloromethoxy)methane;1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide;pyridine-4-carboxamide;(NE)-N-(pyridin-2-ylmethylidene)hydroxylamine;dichloride?
The IUPAC name of chloro(chloromethoxy)methane;1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide;pyridine-4-carboxamide;(NE)-N-(pyridin-2-ylmethylidene)hydroxylamine;dichloride (CID 172966368) is chloro(chloromethoxy)methane;1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide;pyridine-4-carboxamide;(NE)-N-(pyridin-2-ylmethylidene)hydroxylamine;dichloride.
What is the SMILES notation for chloro(chloromethoxy)methane;1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide;pyridine-4-carboxamide;(NE)-N-(pyridin-2-ylmethylidene)hydroxylamine;dichloride?
The canonical SMILES for chloro(chloromethoxy)methane;1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide;pyridine-4-carboxamide;(NE)-N-(pyridin-2-ylmethylidene)hydroxylamine;dichloride is ClCOCCl.NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1.NC(=O)c1ccncc1.O/N=C/c1ccccn1.[Cl-].[Cl-].
What is the InChIKey of chloro(chloromethoxy)methane;1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide;pyridine-4-carboxamide;(NE)-N-(pyridin-2-ylmethylidene)hydroxylamine;dichloride?
The InChIKey is HCEIGNGAGOKBEG-SZTWBEMGSA-N. The full InChI is InChI=1S/C14H14N4O3.2C6H6N2O.C2H4Cl2O.2ClH/c15-14(19)12-4-7-17(8-5-12)10-21-11-18-6-2-1-3-13(18)9-16-20;7-6(9)5-1-3-8-4-2-5;9-8-5-6-3-1-2-4-7-6;3-1-5-2-4;;/h1-9H,10-11H2,(H-,15,19);1-4H,(H2,7,9);1-5,9H;1-2H2;2*1H/b;;8-5+;;;.
What are the key properties of chloro(chloromethoxy)methane;1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide;pyridine-4-carboxamide;(NE)-N-(pyridin-2-ylmethylidene)hydroxylamine;dichloride?
chloro(chloromethoxy)methane;1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide;pyridine-4-carboxamide;(NE)-N-(pyridin-2-ylmethylidene)hydroxylamine;dichloride has a molecular weight of 718.43 g/mol, XLogP of -3.73, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for chloro(chloromethoxy)methane;1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide;pyridine-4-carboxamide;(NE)-N-(pyridin-2-ylmethylidene)hydroxylamine;dichloride is sourced from PubChem (CID 172966368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).