dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-octylazanium

C17H35N2O+ — CID 87318996

IUPACdimethyl-[3-(2-methylprop-2-enoylamino)propyl]-octylazanium
SMILESC=C(C)C(=O)NCCC[N+](C)(C)CCCCCCCC
InChIInChI=1S/C17H34N2O/c1-6-7-8-9-10-11-14-19(4,5)15-12-13-18-17(20)16(2)3/h2,6-15H2,1,3-5H3/p+1
InChIKeyQTPBXRDPGAFYHO-UHFFFAOYSA-O
MW283.48 g/mol
LogP3.51
Rot. Bonds12

About dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-octylazanium

dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-octylazanium (PubChem CID 87318996) has the molecular formula C17H35N2O+ and a molecular weight of 283.48 g/mol. Its IUPAC name is dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-octylazanium.

Molecular Properties

Compound Namedimethyl-[3-(2-methylprop-2-enoylamino)propyl]-octylazanium
PubChem CID87318996
Molecular FormulaC17H35N2O+
Molecular Weight283.48 g/mol
Exact Mass283.27
IUPAC Namedimethyl-[3-(2-methylprop-2-enoylamino)propyl]-octylazanium
SMILESC=C(C)C(=O)NCCC[N+](C)(C)CCCCCCCC
InChIInChI=1S/C17H34N2O/c1-6-7-8-9-10-11-14-19(4,5)15-12-13-18-17(20)16(2)3/h2,6-15H2,1,3-5H3/p+1
InChIKeyQTPBXRDPGAFYHO-UHFFFAOYSA-O
XLogP3.51
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.48
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

dodecyl-diethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium bromide
CID 139629172
N-icosyl-2-methylprop-2-enamide
CID 22336363
12-[dimethyl-(6-methyl-5-oxohept-6-enyl)azaniumyl]dodecyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium dibromide
CID 167613154
8-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]octane-1-sulfonate
CID 122622583
dimethyl-[8-(2-methylprop-2-enoylamino)octyl]-(3-sulfopropyl)azanium
CID 122622475
carboxymethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 3019214
trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride
CID 177404233
2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]ethanesulfonate
CID 118856655
3-[4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butylsulfonyloxysulfonyl]propyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 146236857
dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium
CID 22757067
2-methyl-N-[3-(pentylamino)propyl]prop-2-enamide
CID 87504173
azanium;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;dichloride
CID 172822274

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-octylazanium?
The IUPAC name of dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-octylazanium (CID 87318996) is dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-octylazanium.
What is the SMILES notation for dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-octylazanium?
The canonical SMILES for dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-octylazanium is C=C(C)C(=O)NCCC[N+](C)(C)CCCCCCCC.
What is the InChIKey of dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-octylazanium?
The InChIKey is QTPBXRDPGAFYHO-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H34N2O/c1-6-7-8-9-10-11-14-19(4,5)15-12-13-18-17(20)16(2)3/h2,6-15H2,1,3-5H3/p+1.
What are the key properties of dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-octylazanium?
dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-octylazanium has a molecular weight of 283.48 g/mol, XLogP of 3.51, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-octylazanium is sourced from PubChem (CID 87318996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).