dimethyl-[2-[methyl(tetradecanoyl)amino]ethyl]-prop-2-enylazanium bromide

C22H45BrN2O — CID 73346465

IUPACdimethyl-[2-[methyl(tetradecanoyl)amino]ethyl]-prop-2-enylazanium bromide
SMILESC=CC[N+](C)(C)CCN(C)C(=O)CCCCCCCCCCCCC.[Br-]
InChIInChI=1S/C22H45N2O.BrH/c1-6-8-9-10-11-12-13-14-15-16-17-18-22(25)23(3)19-21-24(4,5)20-7-2;/h7H,2,6,8-21H2,1,3-5H3;1H/q+1;/p-1
InChIKeyYLXWEPASSDPRPG-UHFFFAOYSA-M
MW433.52 g/mol
LogP2.41
Rot. Bonds17

About dimethyl-[2-[methyl(tetradecanoyl)amino]ethyl]-prop-2-enylazanium bromide

dimethyl-[2-[methyl(tetradecanoyl)amino]ethyl]-prop-2-enylazanium bromide (PubChem CID 73346465) has the molecular formula C22H45BrN2O and a molecular weight of 433.52 g/mol. Its IUPAC name is dimethyl-[2-[methyl(tetradecanoyl)amino]ethyl]-prop-2-enylazanium bromide.

Molecular Properties

Compound Namedimethyl-[2-[methyl(tetradecanoyl)amino]ethyl]-prop-2-enylazanium bromide
PubChem CID73346465
Molecular FormulaC22H45BrN2O
Molecular Weight433.52 g/mol
Exact Mass432.27
IUPAC Namedimethyl-[2-[methyl(tetradecanoyl)amino]ethyl]-prop-2-enylazanium bromide
SMILESC=CC[N+](C)(C)CCN(C)C(=O)CCCCCCCCCCCCC.[Br-]
InChIInChI=1S/C22H45N2O.BrH/c1-6-8-9-10-11-12-13-14-15-16-17-18-22(25)23(3)19-21-24(4,5)20-7-2;/h7H,2,6,8-21H2,1,3-5H3;1H/q+1;/p-1
InChIKeyYLXWEPASSDPRPG-UHFFFAOYSA-M
XLogP2.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-Ethyl-4-prop-2-enylpiperazin-4-ium-1-yl)hexadecan-1-one bromide
CID 24944583
1-(4-Methyl-4-prop-2-enylpiperazin-4-ium-1-yl)docosan-1-one bromide
CID 24944739
1-(4-Methyl-4-prop-2-enyl-1,4-diazepan-4-ium-1-yl)tetradecan-1-one bromide
CID 68602468
Diethyl-[2-[methyl(tetradecanoyl)amino]ethyl]-prop-2-enylazanium bromide
CID 72196399
Dimethyl-[3-[methyl(tetradecanoyl)amino]propyl]-prop-2-enylazanium bromide
CID 72196406
Diethyl-[2-[hexadecanoyl(methyl)amino]ethyl]-prop-2-enylazanium bromide
CID 72196572
3-[Hexadecanoyl(methyl)amino]propyl-dimethyl-prop-2-enylazanium bromide
CID 72196580
1-(4-Ethyl-4-prop-2-enylpiperazin-4-ium-1-yl)docosan-1-one bromide
CID 24944818
1-(4-Methyl-4-prop-2-enylpiperazin-4-ium-1-yl)hexadecan-1-one bromide
CID 24945822
1-(2,5-Dihydropyrrol-1-yl)octan-1-one
CID 10535857
N,N-bis(prop-2-enyl)octanamide
CID 85639550
N,N-Dimethyl-N-(2-(undec-10-enamido)ethyl)pentan-1-aminium bromide
CID 45048298

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-[methyl(tetradecanoyl)amino]ethyl]-prop-2-enylazanium bromide?
The IUPAC name of dimethyl-[2-[methyl(tetradecanoyl)amino]ethyl]-prop-2-enylazanium bromide (CID 73346465) is dimethyl-[2-[methyl(tetradecanoyl)amino]ethyl]-prop-2-enylazanium bromide.
What is the SMILES notation for dimethyl-[2-[methyl(tetradecanoyl)amino]ethyl]-prop-2-enylazanium bromide?
The canonical SMILES for dimethyl-[2-[methyl(tetradecanoyl)amino]ethyl]-prop-2-enylazanium bromide is C=CC[N+](C)(C)CCN(C)C(=O)CCCCCCCCCCCCC.[Br-].
What is the InChIKey of dimethyl-[2-[methyl(tetradecanoyl)amino]ethyl]-prop-2-enylazanium bromide?
The InChIKey is YLXWEPASSDPRPG-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H45N2O.BrH/c1-6-8-9-10-11-12-13-14-15-16-17-18-22(25)23(3)19-21-24(4,5)20-7-2;/h7H,2,6,8-21H2,1,3-5H3;1H/q+1;/p-1.
What are the key properties of dimethyl-[2-[methyl(tetradecanoyl)amino]ethyl]-prop-2-enylazanium bromide?
dimethyl-[2-[methyl(tetradecanoyl)amino]ethyl]-prop-2-enylazanium bromide has a molecular weight of 433.52 g/mol, XLogP of 2.41, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-[methyl(tetradecanoyl)amino]ethyl]-prop-2-enylazanium bromide is sourced from PubChem (CID 73346465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).