[(2S,5S)-5-(octadecoxymethyl)oxolan-2-yl]methylazanium

C24H50NO2+ — CID 140746023

IUPAC[(2S,5S)-5-(octadecoxymethyl)oxolan-2-yl]methylazanium
SMILESCCCCCCCCCCCCCCCCCCOC[C@@H]1CC[C@@H](C[NH3+])O1
InChIInChI=1S/C24H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22-24-19-18-23(21-25)27-24/h23-24H,2-22,25H2,1H3/p+1/t23-,24-/m0/s1
InChIKeyWUSQURXHPHGWHW-ZEQRLZLVSA-O
MW384.67 g/mol
LogP6.05
Rot. Bonds20

About [(2S,5S)-5-(octadecoxymethyl)oxolan-2-yl]methylazanium

[(2S,5S)-5-(octadecoxymethyl)oxolan-2-yl]methylazanium (PubChem CID 140746023) has the molecular formula C24H50NO2+ and a molecular weight of 384.67 g/mol. Its IUPAC name is [(2S,5S)-5-(octadecoxymethyl)oxolan-2-yl]methylazanium.

Molecular Properties

Compound Name[(2S,5S)-5-(octadecoxymethyl)oxolan-2-yl]methylazanium
PubChem CID140746023
Molecular FormulaC24H50NO2+
Molecular Weight384.67 g/mol
Exact Mass384.38
IUPAC Name[(2S,5S)-5-(octadecoxymethyl)oxolan-2-yl]methylazanium
SMILESCCCCCCCCCCCCCCCCCCOC[C@@H]1CC[C@@H](C[NH3+])O1
InChIInChI=1S/C24H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22-24-19-18-23(21-25)27-24/h23-24H,2-22,25H2,1H3/p+1/t23-,24-/m0/s1
InChIKeyWUSQURXHPHGWHW-ZEQRLZLVSA-O
XLogP6.05
TPSA46.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.67
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(hexadecoxymethyl)-5-methyloxolane
CID 68865458
butane;2-(dodecoxymethyl)-5-methyloxolane
CID 144869881
N-[[5-(hexoxymethyl)oxolan-2-yl]methyl]ethanamine
CID 55077566
2,6-bis(dodecoxymethyl)-1,4-dioxane
CID 102503565
N-[[5-(heptoxymethyl)oxolan-2-yl]methyl]cyclopropanamine
CID 62457537
N-(iodomethyl)-1-[(2S,5R)-5-(octadecoxymethyl)oxolan-2-yl]methanamine
CID 144869857
[(2R,4R)-4-(hexadecoxymethyl)oxetan-2-yl]methanol
CID 139910442
2-(octoxymethyl)oxirane;2-(tetradecoxymethyl)oxirane
CID 174518537
2-(hexoxymethyl)oxirane;2-(pentoxymethyl)oxirane
CID 159895637
2-(tricosoxymethyl)oxirane
CID 57227005
2-(decoxymethyl)oxirane;2-(nonoxymethyl)oxirane;2-(octoxymethyl)oxirane
CID 71311396
(2S)-2-(octoxymethyl)oxirane
CID 87274801

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-5-(octadecoxymethyl)oxolan-2-yl]methylazanium?
The IUPAC name of [(2S,5S)-5-(octadecoxymethyl)oxolan-2-yl]methylazanium (CID 140746023) is [(2S,5S)-5-(octadecoxymethyl)oxolan-2-yl]methylazanium.
What is the SMILES notation for [(2S,5S)-5-(octadecoxymethyl)oxolan-2-yl]methylazanium?
The canonical SMILES for [(2S,5S)-5-(octadecoxymethyl)oxolan-2-yl]methylazanium is CCCCCCCCCCCCCCCCCCOC[C@@H]1CC[C@@H](C[NH3+])O1.
What is the InChIKey of [(2S,5S)-5-(octadecoxymethyl)oxolan-2-yl]methylazanium?
The InChIKey is WUSQURXHPHGWHW-ZEQRLZLVSA-O. The full InChI is InChI=1S/C24H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22-24-19-18-23(21-25)27-24/h23-24H,2-22,25H2,1H3/p+1/t23-,24-/m0/s1.
What are the key properties of [(2S,5S)-5-(octadecoxymethyl)oxolan-2-yl]methylazanium?
[(2S,5S)-5-(octadecoxymethyl)oxolan-2-yl]methylazanium has a molecular weight of 384.67 g/mol, XLogP of 6.05, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-5-(octadecoxymethyl)oxolan-2-yl]methylazanium is sourced from PubChem (CID 140746023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).