trimethyl-[1-(trimethylazaniumyl)hexan-3-yl]azanium dichloride

C12H30Cl2N2 — CID 87755334

IUPACtrimethyl-[1-(trimethylazaniumyl)hexan-3-yl]azanium dichloride
SMILESCCCC(CC[N+](C)(C)C)[N+](C)(C)C.[Cl-].[Cl-]
InChIInChI=1S/C12H30N2.2ClH/c1-8-9-12(14(5,6)7)10-11-13(2,3)4;;/h12H,8-11H2,1-7H3;2*1H/q+2;;/p-2
InChIKeyNVZWHDOIWOXCJO-UHFFFAOYSA-L
MW273.29 g/mol
LogP-4.03
Rot. Bonds6

About trimethyl-[1-(trimethylazaniumyl)hexan-3-yl]azanium dichloride

trimethyl-[1-(trimethylazaniumyl)hexan-3-yl]azanium dichloride (PubChem CID 87755334) has the molecular formula C12H30Cl2N2 and a molecular weight of 273.29 g/mol. Its IUPAC name is trimethyl-[1-(trimethylazaniumyl)hexan-3-yl]azanium dichloride.

Molecular Properties

Compound Nametrimethyl-[1-(trimethylazaniumyl)hexan-3-yl]azanium dichloride
PubChem CID87755334
Molecular FormulaC12H30Cl2N2
Molecular Weight273.29 g/mol
Exact Mass272.18
IUPAC Nametrimethyl-[1-(trimethylazaniumyl)hexan-3-yl]azanium dichloride
SMILESCCCC(CC[N+](C)(C)C)[N+](C)(C)C.[Cl-].[Cl-]
InChIInChI=1S/C12H30N2.2ClH/c1-8-9-12(14(5,6)7)10-11-13(2,3)4;;/h12H,8-11H2,1-7H3;2*1H/q+2;;/p-2
InChIKeyNVZWHDOIWOXCJO-UHFFFAOYSA-L
XLogP-4.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 5-4.03
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

1-aminopentan-2-yl(trimethyl)azanium;hydrochloride
CID 174688160
trimethyl(nonan-5-yl)azanium
CID 14113823
trimethyl(1-nitrosohexan-3-yl)azanium
CID 91385086
trimethyl(octadecan-9-yl)azanium chloride
CID 86184812
docosan-3-yl(trimethyl)azanium chloride
CID 87279743
decan-5-yl(trimethyl)azanium
CID 71390285
3-bromopentyl(trimethyl)azanium bromide
CID 22252045
fluoroform;trimethyl(propyl)azanium
CID 87248213
trimethyl-[4-methyl-3-(sulfanylmethyl)hexyl]azanium
CID 91488198
bis(trimethyl(octadecyl)azanium) dichloride
CID 139683023
3,3-dihydroxypropyl(trimethyl)azanium bromide
CID 174814493
3,4-dimethylpentyl(trimethyl)azanium
CID 175623518

Frequently Asked Questions

What is the IUPAC name of trimethyl-[1-(trimethylazaniumyl)hexan-3-yl]azanium dichloride?
The IUPAC name of trimethyl-[1-(trimethylazaniumyl)hexan-3-yl]azanium dichloride (CID 87755334) is trimethyl-[1-(trimethylazaniumyl)hexan-3-yl]azanium dichloride.
What is the SMILES notation for trimethyl-[1-(trimethylazaniumyl)hexan-3-yl]azanium dichloride?
The canonical SMILES for trimethyl-[1-(trimethylazaniumyl)hexan-3-yl]azanium dichloride is CCCC(CC[N+](C)(C)C)[N+](C)(C)C.[Cl-].[Cl-].
What is the InChIKey of trimethyl-[1-(trimethylazaniumyl)hexan-3-yl]azanium dichloride?
The InChIKey is NVZWHDOIWOXCJO-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H30N2.2ClH/c1-8-9-12(14(5,6)7)10-11-13(2,3)4;;/h12H,8-11H2,1-7H3;2*1H/q+2;;/p-2.
What are the key properties of trimethyl-[1-(trimethylazaniumyl)hexan-3-yl]azanium dichloride?
trimethyl-[1-(trimethylazaniumyl)hexan-3-yl]azanium dichloride has a molecular weight of 273.29 g/mol, XLogP of -4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[1-(trimethylazaniumyl)hexan-3-yl]azanium dichloride is sourced from PubChem (CID 87755334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).