heptyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium;methane;dichloride

C18H48Cl2N2 — CID 169424335

IUPACheptyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium;methane;dichloride
SMILESC.C.C.CCCCCCC[N+](C)(C)CCC[N+](C)(C)C.[Cl-].[Cl-]
InChIInChI=1S/C15H36N2.3CH4.2ClH/c1-7-8-9-10-11-14-17(5,6)15-12-13-16(2,3)4;;;;;/h7-15H2,1-6H3;3*1H4;2*1H/q+2;;;;;/p-2
InChIKeyAQFXBHJRIQWHBU-UHFFFAOYSA-L
MW363.50 g/mol
LogP-0.95
Rot. Bonds10

About heptyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium;methane;dichloride

heptyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium;methane;dichloride (PubChem CID 169424335) has the molecular formula C18H48Cl2N2 and a molecular weight of 363.50 g/mol. Its IUPAC name is heptyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium;methane;dichloride.

Molecular Properties

Compound Nameheptyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium;methane;dichloride
PubChem CID169424335
Molecular FormulaC18H48Cl2N2
Molecular Weight363.50 g/mol
Exact Mass362.32
IUPAC Nameheptyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium;methane;dichloride
SMILESC.C.C.CCCCCCC[N+](C)(C)CCC[N+](C)(C)C.[Cl-].[Cl-]
InChIInChI=1S/C15H36N2.3CH4.2ClH/c1-7-8-9-10-11-14-17(5,6)15-12-13-16(2,3)4;;;;;/h7-15H2,1-6H3;3*1H4;2*1H/q+2;;;;;/p-2
InChIKeyAQFXBHJRIQWHBU-UHFFFAOYSA-L
XLogP-0.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 5-0.95
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

dimethyl-octadecyl-[3-(trimethylazaniumyl)propyl]azanium chloride
CID 167995923
didodecyl(dimethyl)azanium;dimethyl-di(tetradecyl)azanium;dodecyl(trimethyl)azanium;trimethyl(pentadecyl)azanium;trimethyl(tetradecyl)azanium;pentachloride
CID 157131807
dimethyl(dioctadecyl)azanium;trimethyl(octadecyl)azanium;dichloride
CID 140520120
hexyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium dibromide
CID 71341601
dimethyl(dioctyl)azanium;trimethyl(octadecyl)azanium;dibromide
CID 158508954
pentakis(decyl(trimethyl)azanium);pentachloride
CID 158242115
dodecyl(trimethyl)azanium;trimethyl(tetradecyl)azanium;dichloride
CID 156699611
hexyl-icosyl-dimethylazanium chloride
CID 141083999
docosyl(trimethyl)azanium;hexadecyl(trimethyl)azanium;trimethyl(octadecyl)azanium;trichloride
CID 160555820
dopentacontyl(trimethyl)azanium chloride
CID 118223354
bis(hexadecyl-dimethyl-octadecylazanium) dichloride
CID 141075415
dotetracontyl(trimethyl)azanium chloride
CID 141323567

Frequently Asked Questions

What is the IUPAC name of heptyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium;methane;dichloride?
The IUPAC name of heptyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium;methane;dichloride (CID 169424335) is heptyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium;methane;dichloride.
What is the SMILES notation for heptyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium;methane;dichloride?
The canonical SMILES for heptyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium;methane;dichloride is C.C.C.CCCCCCC[N+](C)(C)CCC[N+](C)(C)C.[Cl-].[Cl-].
What is the InChIKey of heptyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium;methane;dichloride?
The InChIKey is AQFXBHJRIQWHBU-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H36N2.3CH4.2ClH/c1-7-8-9-10-11-14-17(5,6)15-12-13-16(2,3)4;;;;;/h7-15H2,1-6H3;3*1H4;2*1H/q+2;;;;;/p-2.
What are the key properties of heptyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium;methane;dichloride?
heptyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium;methane;dichloride has a molecular weight of 363.50 g/mol, XLogP of -0.95, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium;methane;dichloride is sourced from PubChem (CID 169424335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).