trimethyl-[6-methyl-6-(2-methylprop-2-enoylamino)octan-3-yl]azanium

C16H33N2O+ — CID 18366336

IUPACtrimethyl-[6-methyl-6-(2-methylprop-2-enoylamino)octan-3-yl]azanium
SMILESC=C(C)C(=O)NC(C)(CC)CCC(CC)[N+](C)(C)C
InChIInChI=1S/C16H32N2O/c1-9-14(18(6,7)8)11-12-16(5,10-2)17-15(19)13(3)4/h14H,3,9-12H2,1-2,4-8H3/p+1
InChIKeyZVUPDYUWSWCEKA-UHFFFAOYSA-O
MW269.45 g/mol
LogP3.11
Rot. Bonds8

About trimethyl-[6-methyl-6-(2-methylprop-2-enoylamino)octan-3-yl]azanium

trimethyl-[6-methyl-6-(2-methylprop-2-enoylamino)octan-3-yl]azanium (PubChem CID 18366336) has the molecular formula C16H33N2O+ and a molecular weight of 269.45 g/mol. Its IUPAC name is trimethyl-[6-methyl-6-(2-methylprop-2-enoylamino)octan-3-yl]azanium.

Molecular Properties

Compound Nametrimethyl-[6-methyl-6-(2-methylprop-2-enoylamino)octan-3-yl]azanium
PubChem CID18366336
Molecular FormulaC16H33N2O+
Molecular Weight269.45 g/mol
Exact Mass269.26
IUPAC Nametrimethyl-[6-methyl-6-(2-methylprop-2-enoylamino)octan-3-yl]azanium
SMILESC=C(C)C(=O)NC(C)(CC)CCC(CC)[N+](C)(C)C
InChIInChI=1S/C16H32N2O/c1-9-14(18(6,7)8)11-12-16(5,10-2)17-15(19)13(3)4/h14H,3,9-12H2,1-2,4-8H3/p+1
InChIKeyZVUPDYUWSWCEKA-UHFFFAOYSA-O
XLogP3.11
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.45
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[1-hydroxy-1-(2-methylprop-2-enoylamino)propyl]-trimethylazanium
CID 87578261
[1-hydroxy-1-(2-methylprop-2-enoylamino)propyl]-trimethylazanium chloride
CID 87578260
2-methylidene-N-(3-methylpentan-3-yl)but-3-enamide
CID 134386849
N-[3-(aminomethyl)pentan-3-yl]-2-methylprop-2-enamide
CID 87432428
N'-ethyl-2-methylprop-2-enehydrazide
CID 18424014
[3-(ethylamino)-3-oxopropyl]-dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]azanium
CID 134926939
2-amino-3-hydroxy-2-methyl-3-(2-methylprop-2-enoylamino)pentanoic acid
CID 54086447
[3-methyl-3-(2-methylprop-2-enoylamino)butyl]phosphonic acid
CID 87771282
ethyl-dimethyl-[3-(2-methylprop-2-enoylamino)pentyl]azanium
CID 87943234
N-(3-ethyl-1-oxopentan-3-yl)-2-methylprop-2-enamide;hydrochloride
CID 173326551
dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]-[3-oxo-3-(propan-2-ylamino)propyl]azanium chloride
CID 134927050
2,3-dihydroxy-2-(2-methylprop-2-enoylamino)propanoic acid
CID 150718291

Frequently Asked Questions

What is the IUPAC name of trimethyl-[6-methyl-6-(2-methylprop-2-enoylamino)octan-3-yl]azanium?
The IUPAC name of trimethyl-[6-methyl-6-(2-methylprop-2-enoylamino)octan-3-yl]azanium (CID 18366336) is trimethyl-[6-methyl-6-(2-methylprop-2-enoylamino)octan-3-yl]azanium.
What is the SMILES notation for trimethyl-[6-methyl-6-(2-methylprop-2-enoylamino)octan-3-yl]azanium?
The canonical SMILES for trimethyl-[6-methyl-6-(2-methylprop-2-enoylamino)octan-3-yl]azanium is C=C(C)C(=O)NC(C)(CC)CCC(CC)[N+](C)(C)C.
What is the InChIKey of trimethyl-[6-methyl-6-(2-methylprop-2-enoylamino)octan-3-yl]azanium?
The InChIKey is ZVUPDYUWSWCEKA-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H32N2O/c1-9-14(18(6,7)8)11-12-16(5,10-2)17-15(19)13(3)4/h14H,3,9-12H2,1-2,4-8H3/p+1.
What are the key properties of trimethyl-[6-methyl-6-(2-methylprop-2-enoylamino)octan-3-yl]azanium?
trimethyl-[6-methyl-6-(2-methylprop-2-enoylamino)octan-3-yl]azanium has a molecular weight of 269.45 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[6-methyl-6-(2-methylprop-2-enoylamino)octan-3-yl]azanium is sourced from PubChem (CID 18366336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).