3-[7-[heptadecyl(dimethyl)-λ4-sulfanyl]heptyl]oxetan-3-amine

C29H61NOS — CID 174183046

IUPAC3-[7-[heptadecyl(dimethyl)-λ4-sulfanyl]heptyl]oxetan-3-amine
SMILESCCCCCCCCCCCCCCCCCS(C)(C)CCCCCCCC1(N)COC1
InChIInChI=1S/C29H61NOS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25-32(2,3)26-23-20-17-18-21-24-29(30)27-31-28-29/h4-28,30H2,1-3H3
InChIKeyTXURUNWZJRRSIM-UHFFFAOYSA-N
MW471.88 g/mol
LogP8.99
Rot. Bonds24

About 3-[7-[heptadecyl(dimethyl)-λ4-sulfanyl]heptyl]oxetan-3-amine

3-[7-[heptadecyl(dimethyl)-λ4-sulfanyl]heptyl]oxetan-3-amine (PubChem CID 174183046) has the molecular formula C29H61NOS and a molecular weight of 471.88 g/mol. Its IUPAC name is 3-[7-[heptadecyl(dimethyl)-λ4-sulfanyl]heptyl]oxetan-3-amine.

Molecular Properties

Compound Name3-[7-[heptadecyl(dimethyl)-λ4-sulfanyl]heptyl]oxetan-3-amine
PubChem CID174183046
Molecular FormulaC29H61NOS
Molecular Weight471.88 g/mol
Exact Mass471.45
IUPAC Name3-[7-[heptadecyl(dimethyl)-λ4-sulfanyl]heptyl]oxetan-3-amine
SMILESCCCCCCCCCCCCCCCCCS(C)(C)CCCCCCCC1(N)COC1
InChIInChI=1S/C29H61NOS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25-32(2,3)26-23-20-17-18-21-24-29(30)27-31-28-29/h4-28,30H2,1-3H3
InChIKeyTXURUNWZJRRSIM-UHFFFAOYSA-N
XLogP8.99
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.88
LogP ≤ 58.99
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

butyl-heptyl-dimethyl-λ4-sulfane
CID 123547553
4-heptyloxan-4-amine
CID 63220508
1-decylcyclopropan-1-amine
CID 66023987
1-pentylcyclopropan-1-amine
CID 66023547
3-methyl-3-octyloxetane
CID 162658167
2-octyloxiran-2-amine
CID 87096100
1-heptylcycloheptan-1-amine
CID 63407607
3-[dimethyl(octadecyl)-λ4-sulfanyl]propan-1-ol
CID 152716208
1-decyl-3,3,5,5-tetramethylcyclohexan-1-amine
CID 103961186
1-hexyl-3,4-dimethylcyclohexan-1-amine
CID 64733757
2-hexadecyl-2-tetradecyloxirane
CID 71421731
trihexyl(methyl)-λ4-sulfane
CID 138739733

Frequently Asked Questions

What is the IUPAC name of 3-[7-[heptadecyl(dimethyl)-λ4-sulfanyl]heptyl]oxetan-3-amine?
The IUPAC name of 3-[7-[heptadecyl(dimethyl)-λ4-sulfanyl]heptyl]oxetan-3-amine (CID 174183046) is 3-[7-[heptadecyl(dimethyl)-λ4-sulfanyl]heptyl]oxetan-3-amine.
What is the SMILES notation for 3-[7-[heptadecyl(dimethyl)-λ4-sulfanyl]heptyl]oxetan-3-amine?
The canonical SMILES for 3-[7-[heptadecyl(dimethyl)-λ4-sulfanyl]heptyl]oxetan-3-amine is CCCCCCCCCCCCCCCCCS(C)(C)CCCCCCCC1(N)COC1.
What is the InChIKey of 3-[7-[heptadecyl(dimethyl)-λ4-sulfanyl]heptyl]oxetan-3-amine?
The InChIKey is TXURUNWZJRRSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H61NOS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25-32(2,3)26-23-20-17-18-21-24-29(30)27-31-28-29/h4-28,30H2,1-3H3.
What are the key properties of 3-[7-[heptadecyl(dimethyl)-λ4-sulfanyl]heptyl]oxetan-3-amine?
3-[7-[heptadecyl(dimethyl)-λ4-sulfanyl]heptyl]oxetan-3-amine has a molecular weight of 471.88 g/mol, XLogP of 8.99, 24 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[heptadecyl(dimethyl)-λ4-sulfanyl]heptyl]oxetan-3-amine is sourced from PubChem (CID 174183046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).