dimethyl-[2-(1-methyl-1-propylpiperidin-1-ium-4-yl)ethyl]-propylazanium diiodide

C16H36I2N2 — CID 3048556

IUPACdimethyl-[2-(1-methyl-1-propylpiperidin-1-ium-4-yl)ethyl]-propylazanium diiodide
SMILESCCC[N+](C)(C)CCC1CC[N+](C)(CCC)CC1.[I-].[I-]
InChIInChI=1S/C16H36N2.2HI/c1-6-11-17(3,4)13-8-16-9-14-18(5,12-7-2)15-10-16;;/h16H,6-15H2,1-5H3;2*1H/q+2;;/p-2
InChIKeyMKJDHGYSDAFVSZ-UHFFFAOYSA-L
MW510.29 g/mol
LogP-2.86
Rot. Bonds7

About dimethyl-[2-(1-methyl-1-propylpiperidin-1-ium-4-yl)ethyl]-propylazanium diiodide

dimethyl-[2-(1-methyl-1-propylpiperidin-1-ium-4-yl)ethyl]-propylazanium diiodide (PubChem CID 3048556) has the molecular formula C16H36I2N2 and a molecular weight of 510.29 g/mol. Its IUPAC name is dimethyl-[2-(1-methyl-1-propylpiperidin-1-ium-4-yl)ethyl]-propylazanium diiodide.

Molecular Properties

Compound Namedimethyl-[2-(1-methyl-1-propylpiperidin-1-ium-4-yl)ethyl]-propylazanium diiodide
PubChem CID3048556
Molecular FormulaC16H36I2N2
Molecular Weight510.29 g/mol
Exact Mass510.10
IUPAC Namedimethyl-[2-(1-methyl-1-propylpiperidin-1-ium-4-yl)ethyl]-propylazanium diiodide
SMILESCCC[N+](C)(C)CCC1CC[N+](C)(CCC)CC1.[I-].[I-]
InChIInChI=1S/C16H36N2.2HI/c1-6-11-17(3,4)13-8-16-9-14-18(5,12-7-2)15-10-16;;/h16H,6-15H2,1-5H3;2*1H/q+2;;/p-2
InChIKeyMKJDHGYSDAFVSZ-UHFFFAOYSA-L
XLogP-2.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.29
LogP ≤ 5-2.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-(1-methyl-1-propylpiperidin-1-ium-4-yl)ethyl]-propylazanium diiodide?
The IUPAC name of dimethyl-[2-(1-methyl-1-propylpiperidin-1-ium-4-yl)ethyl]-propylazanium diiodide (CID 3048556) is dimethyl-[2-(1-methyl-1-propylpiperidin-1-ium-4-yl)ethyl]-propylazanium diiodide.
What is the SMILES notation for dimethyl-[2-(1-methyl-1-propylpiperidin-1-ium-4-yl)ethyl]-propylazanium diiodide?
The canonical SMILES for dimethyl-[2-(1-methyl-1-propylpiperidin-1-ium-4-yl)ethyl]-propylazanium diiodide is CCC[N+](C)(C)CCC1CC[N+](C)(CCC)CC1.[I-].[I-].
What is the InChIKey of dimethyl-[2-(1-methyl-1-propylpiperidin-1-ium-4-yl)ethyl]-propylazanium diiodide?
The InChIKey is MKJDHGYSDAFVSZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H36N2.2HI/c1-6-11-17(3,4)13-8-16-9-14-18(5,12-7-2)15-10-16;;/h16H,6-15H2,1-5H3;2*1H/q+2;;/p-2.
What are the key properties of dimethyl-[2-(1-methyl-1-propylpiperidin-1-ium-4-yl)ethyl]-propylazanium diiodide?
dimethyl-[2-(1-methyl-1-propylpiperidin-1-ium-4-yl)ethyl]-propylazanium diiodide has a molecular weight of 510.29 g/mol, XLogP of -2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-(1-methyl-1-propylpiperidin-1-ium-4-yl)ethyl]-propylazanium diiodide is sourced from PubChem (CID 3048556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).