1-aminopropyl-dimethyl-octadecylazanium bromide

C23H51BrN2 — CID 175462050

IUPAC1-aminopropyl-dimethyl-octadecylazanium bromide
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)C(N)CC.[Br-]
InChIInChI=1S/C23H51N2.BrH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(3,4)23(24)6-2;/h23H,5-22,24H2,1-4H3;1H/q+1;/p-1
InChIKeyBDXVNMWBVGGXEQ-UHFFFAOYSA-M
MW435.58 g/mol
LogP4.02
Rot. Bonds19

About 1-aminopropyl-dimethyl-octadecylazanium bromide

1-aminopropyl-dimethyl-octadecylazanium bromide (PubChem CID 175462050) has the molecular formula C23H51BrN2 and a molecular weight of 435.58 g/mol. Its IUPAC name is 1-aminopropyl-dimethyl-octadecylazanium bromide.

Molecular Properties

Compound Name1-aminopropyl-dimethyl-octadecylazanium bromide
PubChem CID175462050
Molecular FormulaC23H51BrN2
Molecular Weight435.58 g/mol
Exact Mass434.32
IUPAC Name1-aminopropyl-dimethyl-octadecylazanium bromide
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)C(N)CC.[Br-]
InChIInChI=1S/C23H51N2.BrH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(3,4)23(24)6-2;/h23H,5-22,24H2,1-4H3;1H/q+1;/p-1
InChIKeyBDXVNMWBVGGXEQ-UHFFFAOYSA-M
XLogP4.02
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.58
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

dimethyl-octadecyl-octan-3-ylazanium
CID 22995160
amino-dodecyl-dimethylazanium
CID 10422957
dimethyl-octyl-propan-2-ylazanium chloride
CID 162517722
1-(diethylamino)propyl-dodecyl-dimethylazanium bromide
CID 19844984
1-aminopropyl(trimethyl)azanium;1-chlorohexadecane
CID 175032385
docosyl-dimethyl-octylazanium bromide
CID 71367843
trimethyl(pentacontyl)azanium bromide
CID 118223247
6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium dibromide
CID 154726412
6-[dimethyl(octadecyl)azaniumyl]hexyl-hexyl-dimethylazanium dibromide
CID 175685910
tripropyl(tetracosyl)azanium bromide
CID 153322910
amino-dimethyl-pentylazanium
CID 86026537
methyl-tri(undecyl)azanium bromide
CID 15066122

Frequently Asked Questions

What is the IUPAC name of 1-aminopropyl-dimethyl-octadecylazanium bromide?
The IUPAC name of 1-aminopropyl-dimethyl-octadecylazanium bromide (CID 175462050) is 1-aminopropyl-dimethyl-octadecylazanium bromide.
What is the SMILES notation for 1-aminopropyl-dimethyl-octadecylazanium bromide?
The canonical SMILES for 1-aminopropyl-dimethyl-octadecylazanium bromide is CCCCCCCCCCCCCCCCCC[N+](C)(C)C(N)CC.[Br-].
What is the InChIKey of 1-aminopropyl-dimethyl-octadecylazanium bromide?
The InChIKey is BDXVNMWBVGGXEQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H51N2.BrH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(3,4)23(24)6-2;/h23H,5-22,24H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 1-aminopropyl-dimethyl-octadecylazanium bromide?
1-aminopropyl-dimethyl-octadecylazanium bromide has a molecular weight of 435.58 g/mol, XLogP of 4.02, 19 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminopropyl-dimethyl-octadecylazanium bromide is sourced from PubChem (CID 175462050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).