dimethyl-di(octan-3-yl)azanium

C18H40N+ — CID 155126039

IUPACdimethyl-di(octan-3-yl)azanium
SMILESCCCCCC(CC)[N+](C)(C)C(CC)CCCCC
InChIInChI=1S/C18H40N/c1-7-11-13-15-17(9-3)19(5,6)18(10-4)16-14-12-8-2/h17-18H,7-16H2,1-6H3/q+1
InChIKeyYOHMCCZBBFGKNL-UHFFFAOYSA-N
MW270.52 g/mol
LogP5.78
Rot. Bonds12

About dimethyl-di(octan-3-yl)azanium

dimethyl-di(octan-3-yl)azanium (PubChem CID 155126039) has the molecular formula C18H40N+ and a molecular weight of 270.52 g/mol. Its IUPAC name is dimethyl-di(octan-3-yl)azanium.

Molecular Properties

Compound Namedimethyl-di(octan-3-yl)azanium
PubChem CID155126039
Molecular FormulaC18H40N+
Molecular Weight270.52 g/mol
Exact Mass270.32
IUPAC Namedimethyl-di(octan-3-yl)azanium
SMILESCCCCCC(CC)[N+](C)(C)C(CC)CCCCC
InChIInChI=1S/C18H40N/c1-7-11-13-15-17(9-3)19(5,6)18(10-4)16-14-12-8-2/h17-18H,7-16H2,1-6H3/q+1
InChIKeyYOHMCCZBBFGKNL-UHFFFAOYSA-N
XLogP5.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.52
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

docosan-3-yl(trimethyl)azanium chloride
CID 87279743
N,N-dimethyltetradecan-3-amine oxide
CID 88695896
dimethyl-octadecyl-octan-3-ylazanium
CID 22995160
hydroxy-dimethyl-tetradecan-3-ylazanium
CID 87744782
decan-5-yl(trimethyl)azanium
CID 71390285
trimethyl(octadecan-9-yl)azanium chloride
CID 86184812
tris-decyl(dodecan-3-yl)azanium
CID 157450387
2-hydroxyethyl-methyl-di(octadecan-3-yl)azanium
CID 22993215
ethyl-dimethyl-octadecan-9-ylazanium
CID 21324513
dodecan-3-yl-diethyl-hydroxyazanium
CID 87744020
henicosan-3-yl-dimethyl-(3,3,3-trimethoxypropyl)azanium
CID 160833252
diethyl-hydroxy-tetradecan-3-ylazanium chloride
CID 87744694

Frequently Asked Questions

What is the IUPAC name of dimethyl-di(octan-3-yl)azanium?
The IUPAC name of dimethyl-di(octan-3-yl)azanium (CID 155126039) is dimethyl-di(octan-3-yl)azanium.
What is the SMILES notation for dimethyl-di(octan-3-yl)azanium?
The canonical SMILES for dimethyl-di(octan-3-yl)azanium is CCCCCC(CC)[N+](C)(C)C(CC)CCCCC.
What is the InChIKey of dimethyl-di(octan-3-yl)azanium?
The InChIKey is YOHMCCZBBFGKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H40N/c1-7-11-13-15-17(9-3)19(5,6)18(10-4)16-14-12-8-2/h17-18H,7-16H2,1-6H3/q+1.
What are the key properties of dimethyl-di(octan-3-yl)azanium?
dimethyl-di(octan-3-yl)azanium has a molecular weight of 270.52 g/mol, XLogP of 5.78, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-di(octan-3-yl)azanium is sourced from PubChem (CID 155126039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).