1,1-dimethyl-4-propylpiperazin-1-ium chloride

C9H21ClN2 — CID 139730617

IUPAC1,1-dimethyl-4-propylpiperazin-1-ium chloride
SMILESCCCN1CC[N+](C)(C)CC1.[Cl-]
InChIInChI=1S/C9H21N2.ClH/c1-4-5-10-6-8-11(2,3)9-7-10;/h4-9H2,1-3H3;1H/q+1;/p-1
InChIKeyLWWIMXVRIOWJJK-UHFFFAOYSA-M
MW192.73 g/mol
LogP-2.21
Rot. Bonds2

About 1,1-dimethyl-4-propylpiperazin-1-ium chloride

1,1-dimethyl-4-propylpiperazin-1-ium chloride (PubChem CID 139730617) has the molecular formula C9H21ClN2 and a molecular weight of 192.73 g/mol. Its IUPAC name is 1,1-dimethyl-4-propylpiperazin-1-ium chloride.

Molecular Properties

Compound Name1,1-dimethyl-4-propylpiperazin-1-ium chloride
PubChem CID139730617
Molecular FormulaC9H21ClN2
Molecular Weight192.73 g/mol
Exact Mass192.14
IUPAC Name1,1-dimethyl-4-propylpiperazin-1-ium chloride
SMILESCCCN1CC[N+](C)(C)CC1.[Cl-]
InChIInChI=1S/C9H21N2.ClH/c1-4-5-10-6-8-11(2,3)9-7-10;/h4-9H2,1-3H3;1H/q+1;/p-1
InChIKeyLWWIMXVRIOWJJK-UHFFFAOYSA-M
XLogP-2.21
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.73
LogP ≤ 5-2.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chloroethyl)-1,1-dimethylpiperazin-1-ium chloride
CID 84819689
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
1-propylpyrrolidine;hydrobromide
CID 173024709
2-(3,3-dimethyl-9-aza-3,6-diazoniaspiro[5.5]undecan-9-yl)ethanol
CID 170732630
1-propyl-4-(2-pyrrolidin-1-ylethyl)piperazine
CID 135208810
methane;1,1,4-trimethylpiperazin-1-ium
CID 160518182
methane;1-methyl-1,4-dioxido-4-propylpiperazine-1,4-diium;1-methyl-1-oxido-4-propylpiperazin-1-ium;4-methyl-1-oxido-1-propylpiperazin-1-ium
CID 158275639
methanol;1-propylpiperidine
CID 171515121
ethane;7-propyl-7-azaspiro[3.5]nonane
CID 176563590
2-(4,4-dimethylpiperazin-4-ium-1-yl)acetic acid
CID 11630800
ethane;4-propylmorpholine
CID 143004992

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-4-propylpiperazin-1-ium chloride?
The IUPAC name of 1,1-dimethyl-4-propylpiperazin-1-ium chloride (CID 139730617) is 1,1-dimethyl-4-propylpiperazin-1-ium chloride.
What is the SMILES notation for 1,1-dimethyl-4-propylpiperazin-1-ium chloride?
The canonical SMILES for 1,1-dimethyl-4-propylpiperazin-1-ium chloride is CCCN1CC[N+](C)(C)CC1.[Cl-].
What is the InChIKey of 1,1-dimethyl-4-propylpiperazin-1-ium chloride?
The InChIKey is LWWIMXVRIOWJJK-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H21N2.ClH/c1-4-5-10-6-8-11(2,3)9-7-10;/h4-9H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1,1-dimethyl-4-propylpiperazin-1-ium chloride?
1,1-dimethyl-4-propylpiperazin-1-ium chloride has a molecular weight of 192.73 g/mol, XLogP of -2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-4-propylpiperazin-1-ium chloride is sourced from PubChem (CID 139730617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).