trimethyl-[(2S)-2-(2-methylpropyl)hexyl]azanium

C13H30N+ — CID 170444964

IUPACtrimethyl-[(2S)-2-(2-methylpropyl)hexyl]azanium
SMILESCCCC[C@@H](CC(C)C)C[N+](C)(C)C
InChIInChI=1S/C13H30N/c1-7-8-9-13(10-12(2)3)11-14(4,5)6/h12-13H,7-11H2,1-6H3/q+1/t13-/m0/s1
InChIKeyJKKZYDGFZQEWKQ-ZDUSSCGKSA-N
MW200.39 g/mol
LogP3.55
Rot. Bonds7

About trimethyl-[(2S)-2-(2-methylpropyl)hexyl]azanium

trimethyl-[(2S)-2-(2-methylpropyl)hexyl]azanium (PubChem CID 170444964) has the molecular formula C13H30N+ and a molecular weight of 200.39 g/mol. Its IUPAC name is trimethyl-[(2S)-2-(2-methylpropyl)hexyl]azanium.

Molecular Properties

Compound Nametrimethyl-[(2S)-2-(2-methylpropyl)hexyl]azanium
PubChem CID170444964
Molecular FormulaC13H30N+
Molecular Weight200.39 g/mol
Exact Mass200.24
IUPAC Nametrimethyl-[(2S)-2-(2-methylpropyl)hexyl]azanium
SMILESCCCC[C@@H](CC(C)C)C[N+](C)(C)C
InChIInChI=1S/C13H30N/c1-7-8-9-13(10-12(2)3)11-14(4,5)6/h12-13H,7-11H2,1-6H3/q+1/t13-/m0/s1
InChIKeyJKKZYDGFZQEWKQ-ZDUSSCGKSA-N
XLogP3.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.39
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-(2-methylpropyl)nonane
CID 57492288
5,9-diethyl-7-(2-methylpropyl)tridecane
CID 173141748
trimethyl(2-octyldodecyl)azanium chloride
CID 19068813
2-(2-methylpropyl)heptan-1-ol
CID 66058548
8-ethyl-2-methyl-4-propyldodecane
CID 123360222
2-(2-methylpropyl)undecan-1-ol
CID 66059386
4-ethyl-2-methyldecane
CID 19893744
3-ethyl-2-methyl-5-(2-methylpropyl)nonane
CID 123359342
2-(2-methylpropyl)heptan-1-amine
CID 62505521
5,9-dibutyl-7-methyltridecane
CID 20810653
2,4,5,7-tetramethylundecane
CID 91373064
4-(bromomethyl)-2-methylundecane
CID 66049402

Frequently Asked Questions

What is the IUPAC name of trimethyl-[(2S)-2-(2-methylpropyl)hexyl]azanium?
The IUPAC name of trimethyl-[(2S)-2-(2-methylpropyl)hexyl]azanium (CID 170444964) is trimethyl-[(2S)-2-(2-methylpropyl)hexyl]azanium.
What is the SMILES notation for trimethyl-[(2S)-2-(2-methylpropyl)hexyl]azanium?
The canonical SMILES for trimethyl-[(2S)-2-(2-methylpropyl)hexyl]azanium is CCCC[C@@H](CC(C)C)C[N+](C)(C)C.
What is the InChIKey of trimethyl-[(2S)-2-(2-methylpropyl)hexyl]azanium?
The InChIKey is JKKZYDGFZQEWKQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H30N/c1-7-8-9-13(10-12(2)3)11-14(4,5)6/h12-13H,7-11H2,1-6H3/q+1/t13-/m0/s1.
What are the key properties of trimethyl-[(2S)-2-(2-methylpropyl)hexyl]azanium?
trimethyl-[(2S)-2-(2-methylpropyl)hexyl]azanium has a molecular weight of 200.39 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[(2S)-2-(2-methylpropyl)hexyl]azanium is sourced from PubChem (CID 170444964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).