1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethanamine

C13H27NO6 — CID 5080255

IUPAC1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethanamine
SMILESNCC1COCCOCCOCCOCCOCCO1
InChIInChI=1S/C13H27NO6/c14-11-13-12-19-8-7-17-4-3-15-1-2-16-5-6-18-9-10-20-13/h13H,1-12,14H2
InChIKeyBJUGHLWDFGGTGJ-UHFFFAOYSA-N
MW293.36 g/mol
LogP-0.57
Rot. Bonds1

About 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethanamine

1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethanamine (PubChem CID 5080255) has the molecular formula C13H27NO6 and a molecular weight of 293.36 g/mol. Its IUPAC name is 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethanamine.

Molecular Properties

Compound Name1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethanamine
PubChem CID5080255
Molecular FormulaC13H27NO6
Molecular Weight293.36 g/mol
Exact Mass293.18
IUPAC Name1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethanamine
SMILESNCC1COCCOCCOCCOCCOCCO1
InChIInChI=1S/C13H27NO6/c14-11-13-12-19-8-7-17-4-3-15-1-2-16-5-6-18-9-10-20-13/h13H,1-12,14H2
InChIKeyBJUGHLWDFGGTGJ-UHFFFAOYSA-N
XLogP-0.57
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethanamine?
The IUPAC name of 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethanamine (CID 5080255) is 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethanamine.
What is the SMILES notation for 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethanamine?
The canonical SMILES for 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethanamine is NCC1COCCOCCOCCOCCOCCO1.
What is the InChIKey of 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethanamine?
The InChIKey is BJUGHLWDFGGTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO6/c14-11-13-12-19-8-7-17-4-3-15-1-2-16-5-6-18-9-10-20-13/h13H,1-12,14H2.
What are the key properties of 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethanamine?
1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethanamine has a molecular weight of 293.36 g/mol, XLogP of -0.57, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethanamine is sourced from PubChem (CID 5080255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).