trimethyl-[6-[(E)-4-octoxy-4-oxobut-2-enoyl]oxyhexyl]azanium bromide

C21H40BrNO4 — CID 11091616

IUPACtrimethyl-[6-[(E)-4-octoxy-4-oxobut-2-enoyl]oxyhexyl]azanium bromide
SMILESCCCCCCCCOC(=O)/C=C/C(=O)OCCCCCC[N+](C)(C)C.[Br-]
InChIInChI=1S/C21H40NO4.BrH/c1-5-6-7-8-10-13-18-25-20(23)15-16-21(24)26-19-14-11-9-12-17-22(2,3)4;/h15-16H,5-14,17-19H2,1-4H3;1H/q+1;/p-1/b16-15+;
InChIKeyLGYMHETVRHZPRO-GEEYTBSJSA-M
MW450.46 g/mol
LogP1.26
Rot. Bonds16

About trimethyl-[6-[(E)-4-octoxy-4-oxobut-2-enoyl]oxyhexyl]azanium bromide

trimethyl-[6-[(E)-4-octoxy-4-oxobut-2-enoyl]oxyhexyl]azanium bromide (PubChem CID 11091616) has the molecular formula C21H40BrNO4 and a molecular weight of 450.46 g/mol. Its IUPAC name is trimethyl-[6-[(E)-4-octoxy-4-oxobut-2-enoyl]oxyhexyl]azanium bromide.

Molecular Properties

Compound Nametrimethyl-[6-[(E)-4-octoxy-4-oxobut-2-enoyl]oxyhexyl]azanium bromide
PubChem CID11091616
Molecular FormulaC21H40BrNO4
Molecular Weight450.46 g/mol
Exact Mass449.21
IUPAC Nametrimethyl-[6-[(E)-4-octoxy-4-oxobut-2-enoyl]oxyhexyl]azanium bromide
SMILESCCCCCCCCOC(=O)/C=C/C(=O)OCCCCCC[N+](C)(C)C.[Br-]
InChIInChI=1S/C21H40NO4.BrH/c1-5-6-7-8-10-13-18-25-20(23)15-16-21(24)26-19-14-11-9-12-17-22(2,3)4;/h15-16H,5-14,17-19H2,1-4H3;1H/q+1;/p-1/b16-15+;
InChIKeyLGYMHETVRHZPRO-GEEYTBSJSA-M
XLogP1.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of trimethyl-[6-[(E)-4-octoxy-4-oxobut-2-enoyl]oxyhexyl]azanium bromide?
The IUPAC name of trimethyl-[6-[(E)-4-octoxy-4-oxobut-2-enoyl]oxyhexyl]azanium bromide (CID 11091616) is trimethyl-[6-[(E)-4-octoxy-4-oxobut-2-enoyl]oxyhexyl]azanium bromide.
What is the SMILES notation for trimethyl-[6-[(E)-4-octoxy-4-oxobut-2-enoyl]oxyhexyl]azanium bromide?
The canonical SMILES for trimethyl-[6-[(E)-4-octoxy-4-oxobut-2-enoyl]oxyhexyl]azanium bromide is CCCCCCCCOC(=O)/C=C/C(=O)OCCCCCC[N+](C)(C)C.[Br-].
What is the InChIKey of trimethyl-[6-[(E)-4-octoxy-4-oxobut-2-enoyl]oxyhexyl]azanium bromide?
The InChIKey is LGYMHETVRHZPRO-GEEYTBSJSA-M. The full InChI is InChI=1S/C21H40NO4.BrH/c1-5-6-7-8-10-13-18-25-20(23)15-16-21(24)26-19-14-11-9-12-17-22(2,3)4;/h15-16H,5-14,17-19H2,1-4H3;1H/q+1;/p-1/b16-15+;.
What are the key properties of trimethyl-[6-[(E)-4-octoxy-4-oxobut-2-enoyl]oxyhexyl]azanium bromide?
trimethyl-[6-[(E)-4-octoxy-4-oxobut-2-enoyl]oxyhexyl]azanium bromide has a molecular weight of 450.46 g/mol, XLogP of 1.26, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[6-[(E)-4-octoxy-4-oxobut-2-enoyl]oxyhexyl]azanium bromide is sourced from PubChem (CID 11091616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).