2-[2-aminododecanoyl(phenylmethoxy)amino]ethyl-trimethylazanium;chloride;hydrochloride

C24H45Cl2N3O2 — CID 118705559

IUPAC2-[2-aminododecanoyl(phenylmethoxy)amino]ethyl-trimethylazanium;chloride;hydrochloride
SMILESCCCCCCCCCCC(N)C(=O)N(CC[N+](C)(C)C)OCc1ccccc1.Cl.[Cl-]
InChIInChI=1S/C24H44N3O2.2ClH/c1-5-6-7-8-9-10-11-15-18-23(25)24(28)26(19-20-27(2,3)4)29-21-22-16-13-12-14-17-22;;/h12-14,16-17,23H,5-11,15,18-21,25H2,1-4H3;2*1H/q+1;;/p-1
InChIKeyWRZGPSMITAFDCB-UHFFFAOYSA-M
MW478.55 g/mol
LogP1.94
Rot. Bonds16

About 2-[2-aminododecanoyl(phenylmethoxy)amino]ethyl-trimethylazanium;chloride;hydrochloride

2-[2-aminododecanoyl(phenylmethoxy)amino]ethyl-trimethylazanium;chloride;hydrochloride (PubChem CID 118705559) has the molecular formula C24H45Cl2N3O2 and a molecular weight of 478.55 g/mol. Its IUPAC name is 2-[2-aminododecanoyl(phenylmethoxy)amino]ethyl-trimethylazanium;chloride;hydrochloride.

Molecular Properties

Compound Name2-[2-aminododecanoyl(phenylmethoxy)amino]ethyl-trimethylazanium;chloride;hydrochloride
PubChem CID118705559
Molecular FormulaC24H45Cl2N3O2
Molecular Weight478.55 g/mol
Exact Mass477.29
IUPAC Name2-[2-aminododecanoyl(phenylmethoxy)amino]ethyl-trimethylazanium;chloride;hydrochloride
SMILESCCCCCCCCCCC(N)C(=O)N(CC[N+](C)(C)C)OCc1ccccc1.Cl.[Cl-]
InChIInChI=1S/C24H44N3O2.2ClH/c1-5-6-7-8-9-10-11-15-18-23(25)24(28)26(19-20-27(2,3)4)29-21-22-16-13-12-14-17-22;;/h12-14,16-17,23H,5-11,15,18-21,25H2,1-4H3;2*1H/q+1;;/p-1
InChIKeyWRZGPSMITAFDCB-UHFFFAOYSA-M
XLogP1.94
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-azaniumylhexadecanoyl(phenylmethoxy)amino]ethyl-trimethylazanium
CID 91933613
trimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl-phenylmethoxyamino]propyl]azanium
CID 52947307
1,1-dimethyl-3-octyl-3-phenylmethoxyurea
CID 14227207
benzyl 2-decyldodecanoate
CID 129279401
benzyl (5S)-5-amino-6-[[(3S)-hexadecan-3-yl]-(2-phenylethyl)amino]-6-oxohexanoate
CID 139915479
benzyl 2-hydroxydecanoate
CID 139390218
2-amino-N-butyl-N-methyl-4-phenylbutanamide
CID 114924840
benzyl 2-propyldecanoate
CID 175305414
N-(4-amino-4-oxobutyl)-4-hexyl-N-phenylmethoxytetradec-5-enamide
CID 54080612
2-decyldodecyl 2-phenylacetate
CID 129279320
benzyl (2R,3S)-3-hydroxy-2-methylundecanoate
CID 101265644
2-heptylundecyl 2-phenylacetate
CID 129279288

Frequently Asked Questions

What is the IUPAC name of 2-[2-aminododecanoyl(phenylmethoxy)amino]ethyl-trimethylazanium;chloride;hydrochloride?
The IUPAC name of 2-[2-aminododecanoyl(phenylmethoxy)amino]ethyl-trimethylazanium;chloride;hydrochloride (CID 118705559) is 2-[2-aminododecanoyl(phenylmethoxy)amino]ethyl-trimethylazanium;chloride;hydrochloride.
What is the SMILES notation for 2-[2-aminododecanoyl(phenylmethoxy)amino]ethyl-trimethylazanium;chloride;hydrochloride?
The canonical SMILES for 2-[2-aminododecanoyl(phenylmethoxy)amino]ethyl-trimethylazanium;chloride;hydrochloride is CCCCCCCCCCC(N)C(=O)N(CC[N+](C)(C)C)OCc1ccccc1.Cl.[Cl-].
What is the InChIKey of 2-[2-aminododecanoyl(phenylmethoxy)amino]ethyl-trimethylazanium;chloride;hydrochloride?
The InChIKey is WRZGPSMITAFDCB-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H44N3O2.2ClH/c1-5-6-7-8-9-10-11-15-18-23(25)24(28)26(19-20-27(2,3)4)29-21-22-16-13-12-14-17-22;;/h12-14,16-17,23H,5-11,15,18-21,25H2,1-4H3;2*1H/q+1;;/p-1.
What are the key properties of 2-[2-aminododecanoyl(phenylmethoxy)amino]ethyl-trimethylazanium;chloride;hydrochloride?
2-[2-aminododecanoyl(phenylmethoxy)amino]ethyl-trimethylazanium;chloride;hydrochloride has a molecular weight of 478.55 g/mol, XLogP of 1.94, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-aminododecanoyl(phenylmethoxy)amino]ethyl-trimethylazanium;chloride;hydrochloride is sourced from PubChem (CID 118705559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).