2-chloro-N-(2-chloroethyl)-N-methylethanamine;dichloronickel(1+);trihydrate

C5H17Cl4NNiO3+ — CID 6333402

IUPAC2-chloro-N-(2-chloroethyl)-N-methylethanamine;dichloronickel(1+);trihydrate
SMILESCN(CCCl)CCCl.Cl[Ni+]Cl.O.O.O
InChIInChI=1S/C5H11Cl2N.2ClH.Ni.3H2O/c1-8(4-2-6)5-3-7;;;;;;/h2-5H2,1H3;2*1H;;3*1H2/q;;;+3;;;/p-2
InChIKeyFWMCPNHHCOITMG-UHFFFAOYSA-L
MW339.70 g/mol
LogP0.30
Rot. Bonds4

About 2-chloro-N-(2-chloroethyl)-N-methylethanamine;dichloronickel(1+);trihydrate

2-chloro-N-(2-chloroethyl)-N-methylethanamine;dichloronickel(1+);trihydrate (PubChem CID 6333402) has the molecular formula C5H17Cl4NNiO3+ and a molecular weight of 339.70 g/mol. Its IUPAC name is 2-chloro-N-(2-chloroethyl)-N-methylethanamine;dichloronickel(1+);trihydrate.

Molecular Properties

Compound Name2-chloro-N-(2-chloroethyl)-N-methylethanamine;dichloronickel(1+);trihydrate
PubChem CID6333402
Molecular FormulaC5H17Cl4NNiO3+
Molecular Weight339.70 g/mol
Exact Mass336.93
IUPAC Name2-chloro-N-(2-chloroethyl)-N-methylethanamine;dichloronickel(1+);trihydrate
SMILESCN(CCCl)CCCl.Cl[Ni+]Cl.O.O.O
InChIInChI=1S/C5H11Cl2N.2ClH.Ni.3H2O/c1-8(4-2-6)5-3-7;;;;;;/h2-5H2,1H3;2*1H;;3*1H2/q;;;+3;;;/p-2
InChIKeyFWMCPNHHCOITMG-UHFFFAOYSA-L
XLogP0.30
TPSA97.74 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.70
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-chloroethyl)-N-methylethanamine;dichloronickel(1+);trihydrate?
The IUPAC name of 2-chloro-N-(2-chloroethyl)-N-methylethanamine;dichloronickel(1+);trihydrate (CID 6333402) is 2-chloro-N-(2-chloroethyl)-N-methylethanamine;dichloronickel(1+);trihydrate.
What is the SMILES notation for 2-chloro-N-(2-chloroethyl)-N-methylethanamine;dichloronickel(1+);trihydrate?
The canonical SMILES for 2-chloro-N-(2-chloroethyl)-N-methylethanamine;dichloronickel(1+);trihydrate is CN(CCCl)CCCl.Cl[Ni+]Cl.O.O.O.
What is the InChIKey of 2-chloro-N-(2-chloroethyl)-N-methylethanamine;dichloronickel(1+);trihydrate?
The InChIKey is FWMCPNHHCOITMG-UHFFFAOYSA-L. The full InChI is InChI=1S/C5H11Cl2N.2ClH.Ni.3H2O/c1-8(4-2-6)5-3-7;;;;;;/h2-5H2,1H3;2*1H;;3*1H2/q;;;+3;;;/p-2.
What are the key properties of 2-chloro-N-(2-chloroethyl)-N-methylethanamine;dichloronickel(1+);trihydrate?
2-chloro-N-(2-chloroethyl)-N-methylethanamine;dichloronickel(1+);trihydrate has a molecular weight of 339.70 g/mol, XLogP of 0.30, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-chloroethyl)-N-methylethanamine;dichloronickel(1+);trihydrate is sourced from PubChem (CID 6333402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).