dichloromethane;tetrabutylazanium;bromide

C17H38BrCl2N — CID 159516193

IUPACdichloromethane;tetrabutylazanium;bromide
SMILESCCCC[N+](CCCC)(CCCC)CCCC.ClCCl.[Br-]
InChIInChI=1S/C16H36N.CH2Cl2.BrH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2-1-3;/h5-16H2,1-4H3;1H2;1H/q+1;;/p-1
InChIKeyMBFMVPAHIMFBPL-UHFFFAOYSA-M
MW407.31 g/mol
LogP3.43
Rot. Bonds12

About dichloromethane;tetrabutylazanium;bromide

dichloromethane;tetrabutylazanium;bromide (PubChem CID 159516193) has the molecular formula C17H38BrCl2N and a molecular weight of 407.31 g/mol. Its IUPAC name is dichloromethane;tetrabutylazanium;bromide.

Molecular Properties

Compound Namedichloromethane;tetrabutylazanium;bromide
PubChem CID159516193
Molecular FormulaC17H38BrCl2N
Molecular Weight407.31 g/mol
Exact Mass405.16
IUPAC Namedichloromethane;tetrabutylazanium;bromide
SMILESCCCC[N+](CCCC)(CCCC)CCCC.ClCCl.[Br-]
InChIInChI=1S/C16H36N.CH2Cl2.BrH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2-1-3;/h5-16H2,1-4H3;1H2;1H/q+1;;/p-1
InChIKeyMBFMVPAHIMFBPL-UHFFFAOYSA-M
XLogP3.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.31
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2-dichloroethane;tetrabutylazanium;trihydrobromide
CID 175073173
tributyl(2-chloroethyl)azanium
CID 22114472
dibutyl(dihexadecyl)azanium bromide
CID 87776722
tributyl(dodecyl)azanium bromide
CID 19858509
tributyl(octacosyl)azanium bromide
CID 153322850
butyl(tripentyl)azanium
CID 14022644
dodecane;tetrabutylazanium
CID 173225937
tetrabutylazanium hydroxide
CID 2723671
tetrabutylazanium;pentahydrate
CID 173386676
dibutyl-(chloromethyl)-pentylazanium
CID 139954044
bis(tetrabutylazanium);tetrachloroplatinum(2-)
CID 87982663
silane;tetrabutylazanium;fluoride
CID 174896730

Frequently Asked Questions

What is the IUPAC name of dichloromethane;tetrabutylazanium;bromide?
The IUPAC name of dichloromethane;tetrabutylazanium;bromide (CID 159516193) is dichloromethane;tetrabutylazanium;bromide.
What is the SMILES notation for dichloromethane;tetrabutylazanium;bromide?
The canonical SMILES for dichloromethane;tetrabutylazanium;bromide is CCCC[N+](CCCC)(CCCC)CCCC.ClCCl.[Br-].
What is the InChIKey of dichloromethane;tetrabutylazanium;bromide?
The InChIKey is MBFMVPAHIMFBPL-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.CH2Cl2.BrH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2-1-3;/h5-16H2,1-4H3;1H2;1H/q+1;;/p-1.
What are the key properties of dichloromethane;tetrabutylazanium;bromide?
dichloromethane;tetrabutylazanium;bromide has a molecular weight of 407.31 g/mol, XLogP of 3.43, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;tetrabutylazanium;bromide is sourced from PubChem (CID 159516193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).