4-(2-chloroethyl)-1,1-dimethylpiperazin-1-ium chloride

C8H18Cl2N2 — CID 84819689

IUPAC4-(2-chloroethyl)-1,1-dimethylpiperazin-1-ium chloride
SMILESC[N+]1(C)CCN(CCCl)CC1.[Cl-]
InChIInChI=1S/C8H18ClN2.ClH/c1-11(2)7-5-10(4-3-9)6-8-11;/h3-8H2,1-2H3;1H/q+1;/p-1
InChIKeyCHMXVLFZEFVCTC-UHFFFAOYSA-M
MW213.15 g/mol
LogP-2.38
Rot. Bonds2

About 4-(2-chloroethyl)-1,1-dimethylpiperazin-1-ium chloride

4-(2-chloroethyl)-1,1-dimethylpiperazin-1-ium chloride (PubChem CID 84819689) has the molecular formula C8H18Cl2N2 and a molecular weight of 213.15 g/mol. Its IUPAC name is 4-(2-chloroethyl)-1,1-dimethylpiperazin-1-ium chloride.

Molecular Properties

Compound Name4-(2-chloroethyl)-1,1-dimethylpiperazin-1-ium chloride
PubChem CID84819689
Molecular FormulaC8H18Cl2N2
Molecular Weight213.15 g/mol
Exact Mass212.08
IUPAC Name4-(2-chloroethyl)-1,1-dimethylpiperazin-1-ium chloride
SMILESC[N+]1(C)CCN(CCCl)CC1.[Cl-]
InChIInChI=1S/C8H18ClN2.ClH/c1-11(2)7-5-10(4-3-9)6-8-11;/h3-8H2,1-2H3;1H/q+1;/p-1
InChIKeyCHMXVLFZEFVCTC-UHFFFAOYSA-M
XLogP-2.38
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.15
LogP ≤ 5-2.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1,1-dimethyl-4-propylpiperazin-1-ium chloride
CID 139730617
4-(2-chloroethyl)-1,1-diethylpiperazin-1-ium
CID 21254476
4-[6-(4,4-dimethylpiperazin-4-ium-1-yl)hexyl]-1,1-dimethylpiperazin-1-ium diiodide
CID 3065014
2-(4,4-dimethylpiperazin-4-ium-1-yl)-N,N-dimethylethanamine
CID 139156598
2-(3,3-dimethyl-9-aza-3,6-diazoniaspiro[5.5]undecan-9-yl)ethanol
CID 170732630
1-(2-chloroethyl)-4-[3-[4-(2-chloroethyl)piperazin-1-yl]propyl]piperazine;tetrahydrochloride
CID 3042591
methane;1,1,4-trimethylpiperazin-1-ium
CID 160518182
2-(4,4-dimethylpiperazin-4-ium-1-yl)acetic acid
CID 11630800
1-butyl-4-(2-chloroethyl)-1,4-diazepane
CID 63387859
1-(2-chloroethyl)-4-(4-methoxybutyl)piperazine
CID 104649698
1-chloropropane;1,1-dimethylpiperidin-1-ium
CID 159746860
4-(2-chloroethyl)morpholine;1-(2-chloroethyl)piperidine
CID 174525711

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-1,1-dimethylpiperazin-1-ium chloride?
The IUPAC name of 4-(2-chloroethyl)-1,1-dimethylpiperazin-1-ium chloride (CID 84819689) is 4-(2-chloroethyl)-1,1-dimethylpiperazin-1-ium chloride.
What is the SMILES notation for 4-(2-chloroethyl)-1,1-dimethylpiperazin-1-ium chloride?
The canonical SMILES for 4-(2-chloroethyl)-1,1-dimethylpiperazin-1-ium chloride is C[N+]1(C)CCN(CCCl)CC1.[Cl-].
What is the InChIKey of 4-(2-chloroethyl)-1,1-dimethylpiperazin-1-ium chloride?
The InChIKey is CHMXVLFZEFVCTC-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18ClN2.ClH/c1-11(2)7-5-10(4-3-9)6-8-11;/h3-8H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 4-(2-chloroethyl)-1,1-dimethylpiperazin-1-ium chloride?
4-(2-chloroethyl)-1,1-dimethylpiperazin-1-ium chloride has a molecular weight of 213.15 g/mol, XLogP of -2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-1,1-dimethylpiperazin-1-ium chloride is sourced from PubChem (CID 84819689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).