methyl-tris(2-prop-2-enoxyethyl)azanium bromide

C16H30BrNO3 — CID 87315597

IUPACmethyl-tris(2-prop-2-enoxyethyl)azanium bromide
SMILESC=CCOCC[N+](C)(CCOCC=C)CCOCC=C.[Br-]
InChIInChI=1S/C16H30NO3.BrH/c1-5-11-18-14-8-17(4,9-15-19-12-6-2)10-16-20-13-7-3;/h5-7H,1-3,8-16H2,4H3;1H/q+1;/p-1
InChIKeyZFSBIGGNXAEPDN-UHFFFAOYSA-M
MW364.32 g/mol
LogP-0.96
Rot. Bonds15

About methyl-tris(2-prop-2-enoxyethyl)azanium bromide

methyl-tris(2-prop-2-enoxyethyl)azanium bromide (PubChem CID 87315597) has the molecular formula C16H30BrNO3 and a molecular weight of 364.32 g/mol. Its IUPAC name is methyl-tris(2-prop-2-enoxyethyl)azanium bromide.

Molecular Properties

Compound Namemethyl-tris(2-prop-2-enoxyethyl)azanium bromide
PubChem CID87315597
Molecular FormulaC16H30BrNO3
Molecular Weight364.32 g/mol
Exact Mass363.14
IUPAC Namemethyl-tris(2-prop-2-enoxyethyl)azanium bromide
SMILESC=CCOCC[N+](C)(CCOCC=C)CCOCC=C.[Br-]
InChIInChI=1S/C16H30NO3.BrH/c1-5-11-18-14-8-17(4,9-15-19-12-6-2)10-16-20-13-7-3;/h5-7H,1-3,8-16H2,4H3;1H/q+1;/p-1
InChIKeyZFSBIGGNXAEPDN-UHFFFAOYSA-M
XLogP-0.96
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 5-0.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of methyl-tris(2-prop-2-enoxyethyl)azanium bromide?
The IUPAC name of methyl-tris(2-prop-2-enoxyethyl)azanium bromide (CID 87315597) is methyl-tris(2-prop-2-enoxyethyl)azanium bromide.
What is the SMILES notation for methyl-tris(2-prop-2-enoxyethyl)azanium bromide?
The canonical SMILES for methyl-tris(2-prop-2-enoxyethyl)azanium bromide is C=CCOCC[N+](C)(CCOCC=C)CCOCC=C.[Br-].
What is the InChIKey of methyl-tris(2-prop-2-enoxyethyl)azanium bromide?
The InChIKey is ZFSBIGGNXAEPDN-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H30NO3.BrH/c1-5-11-18-14-8-17(4,9-15-19-12-6-2)10-16-20-13-7-3;/h5-7H,1-3,8-16H2,4H3;1H/q+1;/p-1.
What are the key properties of methyl-tris(2-prop-2-enoxyethyl)azanium bromide?
methyl-tris(2-prop-2-enoxyethyl)azanium bromide has a molecular weight of 364.32 g/mol, XLogP of -0.96, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-tris(2-prop-2-enoxyethyl)azanium bromide is sourced from PubChem (CID 87315597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).