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

C16H33ClN2O — CID 18366335

IUPACtrimethyl-[6-methyl-6-(2-methylprop-2-enoylamino)octan-3-yl]azanium chloride
SMILESC=C(C)C(=O)NC(C)(CC)CCC(CC)[N+](C)(C)C.[Cl-]
InChIInChI=1S/C16H32N2O.ClH/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;1H
InChIKeyLTZRESIFELSENM-UHFFFAOYSA-N
MW304.91 g/mol
LogP0.12
Rot. Bonds8

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

trimethyl-[6-methyl-6-(2-methylprop-2-enoylamino)octan-3-yl]azanium chloride (PubChem CID 18366335) has the molecular formula C16H33ClN2O and a molecular weight of 304.91 g/mol. Its IUPAC name is trimethyl-[6-methyl-6-(2-methylprop-2-enoylamino)octan-3-yl]azanium chloride.

Molecular Properties

Compound Nametrimethyl-[6-methyl-6-(2-methylprop-2-enoylamino)octan-3-yl]azanium chloride
PubChem CID18366335
Molecular FormulaC16H33ClN2O
Molecular Weight304.91 g/mol
Exact Mass304.23
IUPAC Nametrimethyl-[6-methyl-6-(2-methylprop-2-enoylamino)octan-3-yl]azanium chloride
SMILESC=C(C)C(=O)NC(C)(CC)CCC(CC)[N+](C)(C)C.[Cl-]
InChIInChI=1S/C16H32N2O.ClH/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;1H
InChIKeyLTZRESIFELSENM-UHFFFAOYSA-N
XLogP0.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.91
LogP ≤ 50.12
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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Frequently Asked Questions

What is the IUPAC name of trimethyl-[6-methyl-6-(2-methylprop-2-enoylamino)octan-3-yl]azanium chloride?
The IUPAC name of trimethyl-[6-methyl-6-(2-methylprop-2-enoylamino)octan-3-yl]azanium chloride (CID 18366335) is trimethyl-[6-methyl-6-(2-methylprop-2-enoylamino)octan-3-yl]azanium chloride.
What is the SMILES notation for trimethyl-[6-methyl-6-(2-methylprop-2-enoylamino)octan-3-yl]azanium chloride?
The canonical SMILES for trimethyl-[6-methyl-6-(2-methylprop-2-enoylamino)octan-3-yl]azanium chloride is C=C(C)C(=O)NC(C)(CC)CCC(CC)[N+](C)(C)C.[Cl-].
What is the InChIKey of trimethyl-[6-methyl-6-(2-methylprop-2-enoylamino)octan-3-yl]azanium chloride?
The InChIKey is LTZRESIFELSENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O.ClH/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;1H.
What are the key properties of trimethyl-[6-methyl-6-(2-methylprop-2-enoylamino)octan-3-yl]azanium chloride?
trimethyl-[6-methyl-6-(2-methylprop-2-enoylamino)octan-3-yl]azanium chloride has a molecular weight of 304.91 g/mol, XLogP of 0.12, 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 chloride is sourced from PubChem (CID 18366335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).