dimethyl-[13-(oxiran-2-yl)tridecyl]azanium chloride

C17H36ClNO — CID 141216621

IUPACdimethyl-[13-(oxiran-2-yl)tridecyl]azanium chloride
SMILESC[NH+](C)CCCCCCCCCCCCCC1CO1.[Cl-]
InChIInChI=1S/C17H35NO.ClH/c1-18(2)15-13-11-9-7-5-3-4-6-8-10-12-14-17-16-19-17;/h17H,3-16H2,1-2H3;1H
InChIKeyAOAFCYDEIZJXBE-UHFFFAOYSA-N
MW305.93 g/mol
LogP0.21
Rot. Bonds14

About dimethyl-[13-(oxiran-2-yl)tridecyl]azanium chloride

dimethyl-[13-(oxiran-2-yl)tridecyl]azanium chloride (PubChem CID 141216621) has the molecular formula C17H36ClNO and a molecular weight of 305.93 g/mol. Its IUPAC name is dimethyl-[13-(oxiran-2-yl)tridecyl]azanium chloride.

Molecular Properties

Compound Namedimethyl-[13-(oxiran-2-yl)tridecyl]azanium chloride
PubChem CID141216621
Molecular FormulaC17H36ClNO
Molecular Weight305.93 g/mol
Exact Mass305.25
IUPAC Namedimethyl-[13-(oxiran-2-yl)tridecyl]azanium chloride
SMILESC[NH+](C)CCCCCCCCCCCCCC1CO1.[Cl-]
InChIInChI=1S/C17H35NO.ClH/c1-18(2)15-13-11-9-7-5-3-4-6-8-10-12-14-17-16-19-17;/h17H,3-16H2,1-2H3;1H
InChIKeyAOAFCYDEIZJXBE-UHFFFAOYSA-N
XLogP0.21
TPSA16.97 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.93
LogP ≤ 50.21
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

(2R)-2-[14-[(2S)-oxiran-2-yl]tetradecyl]oxirane
CID 92538674
2-tetratetracontyloxirane
CID 102093754
(2R)-2-octadecyloxirane
CID 98043533
2-tetradecyloxirane
CID 23741
(2S)-2-pentadecyloxirane
CID 10706151
2-hexatetracontyloxirane
CID 102093756
2-hexadecyloxirane;2-hexyloxirane
CID 161227178
2-hexadecyloxirane;tetradecane
CID 174899291
acetaldehyde;2-[9-(oxiran-2-yl)nonyl]oxirane
CID 91305808
(2R)-2-pentyloxirane
CID 11147691
ethene;2-hexadecyloxirane
CID 174880180
2-(25-chloropentacosyl)oxirane
CID 89371586

Frequently Asked Questions

What is the IUPAC name of dimethyl-[13-(oxiran-2-yl)tridecyl]azanium chloride?
The IUPAC name of dimethyl-[13-(oxiran-2-yl)tridecyl]azanium chloride (CID 141216621) is dimethyl-[13-(oxiran-2-yl)tridecyl]azanium chloride.
What is the SMILES notation for dimethyl-[13-(oxiran-2-yl)tridecyl]azanium chloride?
The canonical SMILES for dimethyl-[13-(oxiran-2-yl)tridecyl]azanium chloride is C[NH+](C)CCCCCCCCCCCCCC1CO1.[Cl-].
What is the InChIKey of dimethyl-[13-(oxiran-2-yl)tridecyl]azanium chloride?
The InChIKey is AOAFCYDEIZJXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NO.ClH/c1-18(2)15-13-11-9-7-5-3-4-6-8-10-12-14-17-16-19-17;/h17H,3-16H2,1-2H3;1H.
What are the key properties of dimethyl-[13-(oxiran-2-yl)tridecyl]azanium chloride?
dimethyl-[13-(oxiran-2-yl)tridecyl]azanium chloride has a molecular weight of 305.93 g/mol, XLogP of 0.21, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[13-(oxiran-2-yl)tridecyl]azanium chloride is sourced from PubChem (CID 141216621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).