dibutyl-(chloromethyl)-pentylazanium

C14H31ClN+ — CID 139954044

IUPACdibutyl-(chloromethyl)-pentylazanium
SMILESCCCCC[N+](CCl)(CCCC)CCCC
InChIInChI=1S/C14H31ClN/c1-4-7-10-13-16(14-15,11-8-5-2)12-9-6-3/h4-14H2,1-3H3/q+1
InChIKeyGXMVTQLCEJPEPP-UHFFFAOYSA-N
MW248.86 g/mol
LogP4.79
Rot. Bonds11

About dibutyl-(chloromethyl)-pentylazanium

dibutyl-(chloromethyl)-pentylazanium (PubChem CID 139954044) has the molecular formula C14H31ClN+ and a molecular weight of 248.86 g/mol. Its IUPAC name is dibutyl-(chloromethyl)-pentylazanium.

Molecular Properties

Compound Namedibutyl-(chloromethyl)-pentylazanium
PubChem CID139954044
Molecular FormulaC14H31ClN+
Molecular Weight248.86 g/mol
Exact Mass248.21
IUPAC Namedibutyl-(chloromethyl)-pentylazanium
SMILESCCCCC[N+](CCl)(CCCC)CCCC
InChIInChI=1S/C14H31ClN/c1-4-7-10-13-16(14-15,11-8-5-2)12-9-6-3/h4-14H2,1-3H3/q+1
InChIKeyGXMVTQLCEJPEPP-UHFFFAOYSA-N
XLogP4.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.86
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

butyl(tripentyl)azanium
CID 14022644
dichloromethane;tetrabutylazanium;bromide
CID 159516193
tributyl(triacontyl)azanium
CID 153322884
dibutyl(diheptyl)azanium
CID 87534229
tributyl(hexadecyl)azanium
CID 3083031
tributyl(heptyl)azanium
CID 5003685
tributyl(2-chloroethyl)azanium
CID 22114472
1,2-dichloroethane;tetrabutylazanium;trihydrobromide
CID 175073173
tributyl(dodecyl)azanium bromide
CID 19858509
tributyl-[6-(tributylazaniumyl)hexyl]azanium dihydroxide
CID 15376281
butyl-heptyl-hexyl-pentylazanium iodide
CID 71382087
dibutyl(dihexadecyl)azanium chloride
CID 87778770

Frequently Asked Questions

What is the IUPAC name of dibutyl-(chloromethyl)-pentylazanium?
The IUPAC name of dibutyl-(chloromethyl)-pentylazanium (CID 139954044) is dibutyl-(chloromethyl)-pentylazanium.
What is the SMILES notation for dibutyl-(chloromethyl)-pentylazanium?
The canonical SMILES for dibutyl-(chloromethyl)-pentylazanium is CCCCC[N+](CCl)(CCCC)CCCC.
What is the InChIKey of dibutyl-(chloromethyl)-pentylazanium?
The InChIKey is GXMVTQLCEJPEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31ClN/c1-4-7-10-13-16(14-15,11-8-5-2)12-9-6-3/h4-14H2,1-3H3/q+1.
What are the key properties of dibutyl-(chloromethyl)-pentylazanium?
dibutyl-(chloromethyl)-pentylazanium has a molecular weight of 248.86 g/mol, XLogP of 4.79, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-(chloromethyl)-pentylazanium is sourced from PubChem (CID 139954044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).