(4-chloro-4-methylpentyl)-trimethylazanium iodide

C9H21ClIN — CID 2780482

IUPAC(4-chloro-4-methylpentyl)-trimethylazanium iodide
SMILESCC(C)(Cl)CCC[N+](C)(C)C.[I-]
InChIInChI=1S/C9H21ClN.HI/c1-9(2,10)7-6-8-11(3,4)5;/h6-8H2,1-5H3;1H/q+1;/p-1
InChIKeyUQFCSWMXYJRHJK-UHFFFAOYSA-M
MW305.63 g/mol
LogP-0.51
Rot. Bonds4

About (4-chloro-4-methylpentyl)-trimethylazanium iodide

(4-chloro-4-methylpentyl)-trimethylazanium iodide (PubChem CID 2780482) has the molecular formula C9H21ClIN and a molecular weight of 305.63 g/mol. Its IUPAC name is (4-chloro-4-methylpentyl)-trimethylazanium iodide.

Molecular Properties

Compound Name(4-chloro-4-methylpentyl)-trimethylazanium iodide
PubChem CID2780482
Molecular FormulaC9H21ClIN
Molecular Weight305.63 g/mol
Exact Mass305.04
IUPAC Name(4-chloro-4-methylpentyl)-trimethylazanium iodide
SMILESCC(C)(Cl)CCC[N+](C)(C)C.[I-]
InChIInChI=1S/C9H21ClN.HI/c1-9(2,10)7-6-8-11(3,4)5;/h6-8H2,1-5H3;1H/q+1;/p-1
InChIKeyUQFCSWMXYJRHJK-UHFFFAOYSA-M
XLogP-0.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.63
LogP ≤ 5-0.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

6-chloro-N,N,5-trimethylhexan-1-amine
CID 88740864
(2R)-4-chloro-N,N,2-trimethylpentan-1-amine
CID 163765576
4-chloro-N,N,4-triethylhexan-1-amine
CID 175353632
N-(4-chloro-4-methylpentyl)-N,N-dimethylamine hydrochloride
CID 2780459
4-chloro-N,N,4-trimethylpentan-1-amine
CID 2780460
(4-Chloro-4-methylpentyl)-trimethylazanium
CID 2780483
N-(5-chloropentyl)-N,4-dimethylpentan-1-amine
CID 107204984
N-(5-chloropentyl)-N,2-dimethylpentan-1-amine
CID 107205098
4-chloro-N,N,2-trimethylpentan-1-amine
CID 129922191
(2S,3R)-3-chloro-N,N,2-trimethylpentan-1-amine
CID 143616689
3-chloro-N,N,2-trimethylpentan-1-amine
CID 144213954

Frequently Asked Questions

What is the IUPAC name of (4-chloro-4-methylpentyl)-trimethylazanium iodide?
The IUPAC name of (4-chloro-4-methylpentyl)-trimethylazanium iodide (CID 2780482) is (4-chloro-4-methylpentyl)-trimethylazanium iodide.
What is the SMILES notation for (4-chloro-4-methylpentyl)-trimethylazanium iodide?
The canonical SMILES for (4-chloro-4-methylpentyl)-trimethylazanium iodide is CC(C)(Cl)CCC[N+](C)(C)C.[I-].
What is the InChIKey of (4-chloro-4-methylpentyl)-trimethylazanium iodide?
The InChIKey is UQFCSWMXYJRHJK-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H21ClN.HI/c1-9(2,10)7-6-8-11(3,4)5;/h6-8H2,1-5H3;1H/q+1;/p-1.
What are the key properties of (4-chloro-4-methylpentyl)-trimethylazanium iodide?
(4-chloro-4-methylpentyl)-trimethylazanium iodide has a molecular weight of 305.63 g/mol, XLogP of -0.51, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-4-methylpentyl)-trimethylazanium iodide is sourced from PubChem (CID 2780482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).