N-(iodomethyl)-1-[(2S,5R)-5-(octadecoxymethyl)oxolan-2-yl]methanamine

C25H50INO2 — CID 144869857

IUPACN-(iodomethyl)-1-[(2S,5R)-5-(octadecoxymethyl)oxolan-2-yl]methanamine
SMILESCCCCCCCCCCCCCCCCCCOC[C@H]1CC[C@@H](CNCI)O1
InChIInChI=1S/C25H50INO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28-22-25-19-18-24(29-25)21-27-23-26/h24-25,27H,2-23H2,1H3/t24-,25+/m0/s1
InChIKeyARXSVAKXBDMOMI-LOSJGSFVSA-N
MW523.58 g/mol
LogP7.79
Rot. Bonds22

About N-(iodomethyl)-1-[(2S,5R)-5-(octadecoxymethyl)oxolan-2-yl]methanamine

N-(iodomethyl)-1-[(2S,5R)-5-(octadecoxymethyl)oxolan-2-yl]methanamine (PubChem CID 144869857) has the molecular formula C25H50INO2 and a molecular weight of 523.58 g/mol. Its IUPAC name is N-(iodomethyl)-1-[(2S,5R)-5-(octadecoxymethyl)oxolan-2-yl]methanamine.

Molecular Properties

Compound NameN-(iodomethyl)-1-[(2S,5R)-5-(octadecoxymethyl)oxolan-2-yl]methanamine
PubChem CID144869857
Molecular FormulaC25H50INO2
Molecular Weight523.58 g/mol
Exact Mass523.29
IUPAC NameN-(iodomethyl)-1-[(2S,5R)-5-(octadecoxymethyl)oxolan-2-yl]methanamine
SMILESCCCCCCCCCCCCCCCCCCOC[C@H]1CC[C@@H](CNCI)O1
InChIInChI=1S/C25H50INO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28-22-25-19-18-24(29-25)21-27-23-26/h24-25,27H,2-23H2,1H3/t24-,25+/m0/s1
InChIKeyARXSVAKXBDMOMI-LOSJGSFVSA-N
XLogP7.79
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.58
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-[[5-(hexoxymethyl)oxolan-2-yl]methyl]ethanamine
CID 55077566
N-[[5-(butoxymethyl)oxolan-2-yl]methyl]propan-1-amine
CID 62450434
2-[2-[[(2S,5S)-5-(dodecoxymethyl)oxolan-2-yl]methylamino]ethoxy]ethanol
CID 118173215
N-[[5-(heptoxymethyl)oxolan-2-yl]methyl]cyclopropanamine
CID 62457537
N-[[5-(2-butoxyethoxymethyl)oxolan-2-yl]methyl]propan-1-amine
CID 62457736
[(2S,5S)-5-(octadecoxymethyl)oxolan-2-yl]methylazanium
CID 140746023
2-(hexadecoxymethyl)-5-methyloxolane
CID 68865458
N-[[5-(2-propoxyethoxymethyl)oxolan-2-yl]methyl]ethanamine
CID 55232861
butane;2-(dodecoxymethyl)-5-methyloxolane
CID 144869881
2,6-bis(dodecoxymethyl)-1,4-dioxane
CID 102503565
N-[[5-(but-3-enoxymethyl)oxolan-2-yl]methyl]propan-1-amine
CID 62443251
N-[[5-(3,3,3-trifluoropropoxymethyl)oxolan-2-yl]methyl]propan-1-amine
CID 82959151

Frequently Asked Questions

What is the IUPAC name of N-(iodomethyl)-1-[(2S,5R)-5-(octadecoxymethyl)oxolan-2-yl]methanamine?
The IUPAC name of N-(iodomethyl)-1-[(2S,5R)-5-(octadecoxymethyl)oxolan-2-yl]methanamine (CID 144869857) is N-(iodomethyl)-1-[(2S,5R)-5-(octadecoxymethyl)oxolan-2-yl]methanamine.
What is the SMILES notation for N-(iodomethyl)-1-[(2S,5R)-5-(octadecoxymethyl)oxolan-2-yl]methanamine?
The canonical SMILES for N-(iodomethyl)-1-[(2S,5R)-5-(octadecoxymethyl)oxolan-2-yl]methanamine is CCCCCCCCCCCCCCCCCCOC[C@H]1CC[C@@H](CNCI)O1.
What is the InChIKey of N-(iodomethyl)-1-[(2S,5R)-5-(octadecoxymethyl)oxolan-2-yl]methanamine?
The InChIKey is ARXSVAKXBDMOMI-LOSJGSFVSA-N. The full InChI is InChI=1S/C25H50INO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28-22-25-19-18-24(29-25)21-27-23-26/h24-25,27H,2-23H2,1H3/t24-,25+/m0/s1.
What are the key properties of N-(iodomethyl)-1-[(2S,5R)-5-(octadecoxymethyl)oxolan-2-yl]methanamine?
N-(iodomethyl)-1-[(2S,5R)-5-(octadecoxymethyl)oxolan-2-yl]methanamine has a molecular weight of 523.58 g/mol, XLogP of 7.79, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(iodomethyl)-1-[(2S,5R)-5-(octadecoxymethyl)oxolan-2-yl]methanamine is sourced from PubChem (CID 144869857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).