1-(diethylamino)propyl-dodecyl-dimethylazanium bromide

C21H47BrN2 — CID 19844984

IUPAC1-(diethylamino)propyl-dodecyl-dimethylazanium bromide
SMILESCCCCCCCCCCCC[N+](C)(C)C(CC)N(CC)CC.[Br-]
InChIInChI=1S/C21H47N2.BrH/c1-7-11-12-13-14-15-16-17-18-19-20-23(5,6)21(8-2)22(9-3)10-4;/h21H,7-20H2,1-6H3;1H/q+1;/p-1
InChIKeyPWWOAENDBPZZPN-UHFFFAOYSA-M
MW407.53 g/mol
LogP3.07
Rot. Bonds16

About 1-(diethylamino)propyl-dodecyl-dimethylazanium bromide

1-(diethylamino)propyl-dodecyl-dimethylazanium bromide (PubChem CID 19844984) has the molecular formula C21H47BrN2 and a molecular weight of 407.53 g/mol. Its IUPAC name is 1-(diethylamino)propyl-dodecyl-dimethylazanium bromide.

Molecular Properties

Compound Name1-(diethylamino)propyl-dodecyl-dimethylazanium bromide
PubChem CID19844984
Molecular FormulaC21H47BrN2
Molecular Weight407.53 g/mol
Exact Mass406.29
IUPAC Name1-(diethylamino)propyl-dodecyl-dimethylazanium bromide
SMILESCCCCCCCCCCCC[N+](C)(C)C(CC)N(CC)CC.[Br-]
InChIInChI=1S/C21H47N2.BrH/c1-7-11-12-13-14-15-16-17-18-19-20-23(5,6)21(8-2)22(9-3)10-4;/h21H,7-20H2,1-6H3;1H/q+1;/p-1
InChIKeyPWWOAENDBPZZPN-UHFFFAOYSA-M
XLogP3.07
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 53.07
H-Bond Donors ≤ 50
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

1-aminopropyl-dimethyl-octadecylazanium bromide
CID 175462050
dimethyl-octadecyl-octan-3-ylazanium
CID 22995160
dimethyl-octyl-propan-2-ylazanium chloride
CID 162517722
1-(dimethylamino)ethyl-dimethyl-octylazanium
CID 19845025
1-(diethylamino)ethyl-trioctylazanium
CID 174309337
1,2-dihydroxypropyl-dodecyl-dimethylazanium
CID 170558264
trimethyl(pentacontyl)azanium bromide
CID 118223247
docosyl-dimethyl-octylazanium bromide
CID 71367843
6-[dimethyl(octadecyl)azaniumyl]hexyl-hexyl-dimethylazanium dibromide
CID 175685910
tripropyl(tetracosyl)azanium bromide
CID 153322910
6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium dibromide
CID 154726412
methyl-tri(undecyl)azanium bromide
CID 15066122

Frequently Asked Questions

What is the IUPAC name of 1-(diethylamino)propyl-dodecyl-dimethylazanium bromide?
The IUPAC name of 1-(diethylamino)propyl-dodecyl-dimethylazanium bromide (CID 19844984) is 1-(diethylamino)propyl-dodecyl-dimethylazanium bromide.
What is the SMILES notation for 1-(diethylamino)propyl-dodecyl-dimethylazanium bromide?
The canonical SMILES for 1-(diethylamino)propyl-dodecyl-dimethylazanium bromide is CCCCCCCCCCCC[N+](C)(C)C(CC)N(CC)CC.[Br-].
What is the InChIKey of 1-(diethylamino)propyl-dodecyl-dimethylazanium bromide?
The InChIKey is PWWOAENDBPZZPN-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H47N2.BrH/c1-7-11-12-13-14-15-16-17-18-19-20-23(5,6)21(8-2)22(9-3)10-4;/h21H,7-20H2,1-6H3;1H/q+1;/p-1.
What are the key properties of 1-(diethylamino)propyl-dodecyl-dimethylazanium bromide?
1-(diethylamino)propyl-dodecyl-dimethylazanium bromide has a molecular weight of 407.53 g/mol, XLogP of 3.07, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethylamino)propyl-dodecyl-dimethylazanium bromide is sourced from PubChem (CID 19844984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).