3-(4-chlorobutan-2-ylamino)propyl-trimethylazanium;iodide;hydrochloride

C10H25Cl2IN2 — CID 21254481

IUPAC3-(4-chlorobutan-2-ylamino)propyl-trimethylazanium;iodide;hydrochloride
SMILESCC(CCCl)NCCC[N+](C)(C)C.Cl.[I-]
InChIInChI=1S/C10H24ClN2.ClH.HI/c1-10(6-7-11)12-8-5-9-13(2,3)4;;/h10,12H,5-9H2,1-4H3;2*1H/q+1;;/p-1
InChIKeyOEDGHXBBARAKGY-UHFFFAOYSA-M
MW371.13 g/mol
LogP-0.88
Rot. Bonds7

About 3-(4-chlorobutan-2-ylamino)propyl-trimethylazanium;iodide;hydrochloride

3-(4-chlorobutan-2-ylamino)propyl-trimethylazanium;iodide;hydrochloride (PubChem CID 21254481) has the molecular formula C10H25Cl2IN2 and a molecular weight of 371.13 g/mol. Its IUPAC name is 3-(4-chlorobutan-2-ylamino)propyl-trimethylazanium;iodide;hydrochloride.

Molecular Properties

Compound Name3-(4-chlorobutan-2-ylamino)propyl-trimethylazanium;iodide;hydrochloride
PubChem CID21254481
Molecular FormulaC10H25Cl2IN2
Molecular Weight371.13 g/mol
Exact Mass370.04
IUPAC Name3-(4-chlorobutan-2-ylamino)propyl-trimethylazanium;iodide;hydrochloride
SMILESCC(CCCl)NCCC[N+](C)(C)C.Cl.[I-]
InChIInChI=1S/C10H24ClN2.ClH.HI/c1-10(6-7-11)12-8-5-9-13(2,3)4;;/h10,12H,5-9H2,1-4H3;2*1H/q+1;;/p-1
InChIKeyOEDGHXBBARAKGY-UHFFFAOYSA-M
XLogP-0.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.13
LogP ≤ 5-0.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 3-(4-chlorobutan-2-ylamino)propyl-trimethylazanium;iodide;hydrochloride?
The IUPAC name of 3-(4-chlorobutan-2-ylamino)propyl-trimethylazanium;iodide;hydrochloride (CID 21254481) is 3-(4-chlorobutan-2-ylamino)propyl-trimethylazanium;iodide;hydrochloride.
What is the SMILES notation for 3-(4-chlorobutan-2-ylamino)propyl-trimethylazanium;iodide;hydrochloride?
The canonical SMILES for 3-(4-chlorobutan-2-ylamino)propyl-trimethylazanium;iodide;hydrochloride is CC(CCCl)NCCC[N+](C)(C)C.Cl.[I-].
What is the InChIKey of 3-(4-chlorobutan-2-ylamino)propyl-trimethylazanium;iodide;hydrochloride?
The InChIKey is OEDGHXBBARAKGY-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H24ClN2.ClH.HI/c1-10(6-7-11)12-8-5-9-13(2,3)4;;/h10,12H,5-9H2,1-4H3;2*1H/q+1;;/p-1.
What are the key properties of 3-(4-chlorobutan-2-ylamino)propyl-trimethylazanium;iodide;hydrochloride?
3-(4-chlorobutan-2-ylamino)propyl-trimethylazanium;iodide;hydrochloride has a molecular weight of 371.13 g/mol, XLogP of -0.88, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobutan-2-ylamino)propyl-trimethylazanium;iodide;hydrochloride is sourced from PubChem (CID 21254481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).