(3,3-dimethyl-2-undecyloxiran-2-yl)azanium bromide

C15H32BrNO — CID 141364234

IUPAC(3,3-dimethyl-2-undecyloxiran-2-yl)azanium bromide
SMILESCCCCCCCCCCCC1([NH3+])OC1(C)C.[Br-]
InChIInChI=1S/C15H31NO.BrH/c1-4-5-6-7-8-9-10-11-12-13-15(16)14(2,3)17-15;/h4-13,16H2,1-3H3;1H
InChIKeyXZQMPEXGRFCCBM-UHFFFAOYSA-N
MW322.33 g/mol
LogP0.66
Rot. Bonds10

About (3,3-dimethyl-2-undecyloxiran-2-yl)azanium bromide

(3,3-dimethyl-2-undecyloxiran-2-yl)azanium bromide (PubChem CID 141364234) has the molecular formula C15H32BrNO and a molecular weight of 322.33 g/mol. Its IUPAC name is (3,3-dimethyl-2-undecyloxiran-2-yl)azanium bromide.

Molecular Properties

Compound Name(3,3-dimethyl-2-undecyloxiran-2-yl)azanium bromide
PubChem CID141364234
Molecular FormulaC15H32BrNO
Molecular Weight322.33 g/mol
Exact Mass321.17
IUPAC Name(3,3-dimethyl-2-undecyloxiran-2-yl)azanium bromide
SMILESCCCCCCCCCCCC1([NH3+])OC1(C)C.[Br-]
InChIInChI=1S/C15H31NO.BrH/c1-4-5-6-7-8-9-10-11-12-13-15(16)14(2,3)17-15;/h4-13,16H2,1-3H3;1H
InChIKeyXZQMPEXGRFCCBM-UHFFFAOYSA-N
XLogP0.66
TPSA40.17 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-heptyl-2,3,3-trimethyloxirane
CID 19373807
(3-docosyl-2-ethyl-3-methyloxiran-2-yl)azanium chloride
CID 141357759
azanium;2,2,3-trimethyl-3-octadecyloxirane;chloride
CID 160540589
3-hexyl-2,2,5,5-tetramethyloxolan-3-ol
CID 79928233
2-hexadecyl-2-methyloxirane
CID 87444144
2-methyl-2-nonadecyloxirane
CID 87754306
2-icosyl-2-methyloxirane
CID 87753382
acetylene;heptane;hexane
CID 173326274
3-methyl-3-octyloxetane
CID 162658167
3-hexyl-3,6,6,9,9-pentamethyl-1,2,4,5,7,8-hexaoxonane
CID 123140797
2-heptadecyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 146165208
2-methyl-2-nonyl-1,3-dioxolane
CID 10013506

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-undecyloxiran-2-yl)azanium bromide?
The IUPAC name of (3,3-dimethyl-2-undecyloxiran-2-yl)azanium bromide (CID 141364234) is (3,3-dimethyl-2-undecyloxiran-2-yl)azanium bromide.
What is the SMILES notation for (3,3-dimethyl-2-undecyloxiran-2-yl)azanium bromide?
The canonical SMILES for (3,3-dimethyl-2-undecyloxiran-2-yl)azanium bromide is CCCCCCCCCCCC1([NH3+])OC1(C)C.[Br-].
What is the InChIKey of (3,3-dimethyl-2-undecyloxiran-2-yl)azanium bromide?
The InChIKey is XZQMPEXGRFCCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO.BrH/c1-4-5-6-7-8-9-10-11-12-13-15(16)14(2,3)17-15;/h4-13,16H2,1-3H3;1H.
What are the key properties of (3,3-dimethyl-2-undecyloxiran-2-yl)azanium bromide?
(3,3-dimethyl-2-undecyloxiran-2-yl)azanium bromide has a molecular weight of 322.33 g/mol, XLogP of 0.66, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-undecyloxiran-2-yl)azanium bromide is sourced from PubChem (CID 141364234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).