N,N-dimethylmethanamine;trimethyl-[1-(octadecanoylamino)propyl]azanium;hydrochloride

C27H61ClN3O+ — CID 175534210

IUPACN,N-dimethylmethanamine;trimethyl-[1-(octadecanoylamino)propyl]azanium;hydrochloride
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(CC)[N+](C)(C)C.CN(C)C.Cl
InChIInChI=1S/C24H50N2O.C3H9N.ClH/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(27)25-23(7-2)26(3,4)5;1-4(2)3;/h23H,6-22H2,1-5H3;1-3H3;1H/p+1
InChIKeyRUTGUOMMEMVMOA-UHFFFAOYSA-O
MW479.26 g/mol
LogP7.41
Rot. Bonds19

About N,N-dimethylmethanamine;trimethyl-[1-(octadecanoylamino)propyl]azanium;hydrochloride

N,N-dimethylmethanamine;trimethyl-[1-(octadecanoylamino)propyl]azanium;hydrochloride (PubChem CID 175534210) has the molecular formula C27H61ClN3O+ and a molecular weight of 479.26 g/mol. Its IUPAC name is N,N-dimethylmethanamine;trimethyl-[1-(octadecanoylamino)propyl]azanium;hydrochloride.

Molecular Properties

Compound NameN,N-dimethylmethanamine;trimethyl-[1-(octadecanoylamino)propyl]azanium;hydrochloride
PubChem CID175534210
Molecular FormulaC27H61ClN3O+
Molecular Weight479.26 g/mol
Exact Mass478.45
IUPAC NameN,N-dimethylmethanamine;trimethyl-[1-(octadecanoylamino)propyl]azanium;hydrochloride
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(CC)[N+](C)(C)C.CN(C)C.Cl
InChIInChI=1S/C24H50N2O.C3H9N.ClH/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(27)25-23(7-2)26(3,4)5;1-4(2)3;/h23H,6-22H2,1-5H3;1-3H3;1H/p+1
InChIKeyRUTGUOMMEMVMOA-UHFFFAOYSA-O
XLogP7.41
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.26
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

trimethyl-[1-(octadecanoylamino)propyl]azanium chloride
CID 3015842
1-(dodecanoylamino)propyl-trimethylazanium;methyl sulfate
CID 22989050
diethyl-methyl-[1-(octadecanoylamino)propyl]azanium
CID 19831619
ethyl-dimethyl-[1-(nonanoylamino)propyl]azanium
CID 175120674
1-(dodecanoylamino)propyl-(1-hydroxyethyl)-dimethylazanium
CID 87078241
N-pentan-3-yldocosanamide
CID 123339332
azane;N-[1-(dimethylamino)propyl]octadecanamide
CID 175326640
N-[2-(dimethylamino)-1-(octadecanoylamino)ethyl]octadecanamide;hydrochloride
CID 173388520
N-[1-(octanoylamino)propyl]octanamide
CID 175099053
N-butan-2-ylhexacosanamide
CID 163047877
N-butan-2-ylnonanamide
CID 4188803
N-(1-aminopropyl)hexadecanamide;azane;trihydrochloride
CID 175045491

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylmethanamine;trimethyl-[1-(octadecanoylamino)propyl]azanium;hydrochloride?
The IUPAC name of N,N-dimethylmethanamine;trimethyl-[1-(octadecanoylamino)propyl]azanium;hydrochloride (CID 175534210) is N,N-dimethylmethanamine;trimethyl-[1-(octadecanoylamino)propyl]azanium;hydrochloride.
What is the SMILES notation for N,N-dimethylmethanamine;trimethyl-[1-(octadecanoylamino)propyl]azanium;hydrochloride?
The canonical SMILES for N,N-dimethylmethanamine;trimethyl-[1-(octadecanoylamino)propyl]azanium;hydrochloride is CCCCCCCCCCCCCCCCCC(=O)NC(CC)[N+](C)(C)C.CN(C)C.Cl.
What is the InChIKey of N,N-dimethylmethanamine;trimethyl-[1-(octadecanoylamino)propyl]azanium;hydrochloride?
The InChIKey is RUTGUOMMEMVMOA-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H50N2O.C3H9N.ClH/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(27)25-23(7-2)26(3,4)5;1-4(2)3;/h23H,6-22H2,1-5H3;1-3H3;1H/p+1.
What are the key properties of N,N-dimethylmethanamine;trimethyl-[1-(octadecanoylamino)propyl]azanium;hydrochloride?
N,N-dimethylmethanamine;trimethyl-[1-(octadecanoylamino)propyl]azanium;hydrochloride has a molecular weight of 479.26 g/mol, XLogP of 7.41, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylmethanamine;trimethyl-[1-(octadecanoylamino)propyl]azanium;hydrochloride is sourced from PubChem (CID 175534210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).