3,12-bis(prop-2-ynyl)-1,6,9,15-tetraoxa-3,12-diazacyclooctadecane

C18H30N2O4 — CID 101268758

IUPAC3,12-bis(prop-2-ynyl)-1,6,9,15-tetraoxa-3,12-diazacyclooctadecane
SMILESC#CCN1CCOCCCOCN(CC#C)CCOCCOCC1
InChIInChI=1S/C18H30N2O4/c1-3-6-19-8-13-21-11-5-12-24-18-20(7-4-2)10-15-23-17-16-22-14-9-19/h1-2H,5-18H2
InChIKeyMQALTDUPJDJPOD-UHFFFAOYSA-N
MW338.45 g/mol
LogP0.28
Rot. Bonds2

About 3,12-bis(prop-2-ynyl)-1,6,9,15-tetraoxa-3,12-diazacyclooctadecane

3,12-bis(prop-2-ynyl)-1,6,9,15-tetraoxa-3,12-diazacyclooctadecane (PubChem CID 101268758) has the molecular formula C18H30N2O4 and a molecular weight of 338.45 g/mol. Its IUPAC name is 3,12-bis(prop-2-ynyl)-1,6,9,15-tetraoxa-3,12-diazacyclooctadecane.

Molecular Properties

Compound Name3,12-bis(prop-2-ynyl)-1,6,9,15-tetraoxa-3,12-diazacyclooctadecane
PubChem CID101268758
Molecular FormulaC18H30N2O4
Molecular Weight338.45 g/mol
Exact Mass338.22
IUPAC Name3,12-bis(prop-2-ynyl)-1,6,9,15-tetraoxa-3,12-diazacyclooctadecane
SMILESC#CCN1CCOCCCOCN(CC#C)CCOCCOCC1
InChIInChI=1S/C18H30N2O4/c1-3-6-19-8-13-21-11-5-12-24-18-20(7-4-2)10-15-23-17-16-22-14-9-19/h1-2H,5-18H2
InChIKeyMQALTDUPJDJPOD-UHFFFAOYSA-N
XLogP0.28
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,12-bis(prop-2-ynyl)-1,6,9,15-tetraoxa-3,12-diazacyclooctadecane with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3,12-bis(prop-2-ynyl)-1,6,9,15-tetraoxa-3,12-diazacyclooctadecane?
The IUPAC name of 3,12-bis(prop-2-ynyl)-1,6,9,15-tetraoxa-3,12-diazacyclooctadecane (CID 101268758) is 3,12-bis(prop-2-ynyl)-1,6,9,15-tetraoxa-3,12-diazacyclooctadecane.
What is the SMILES notation for 3,12-bis(prop-2-ynyl)-1,6,9,15-tetraoxa-3,12-diazacyclooctadecane?
The canonical SMILES for 3,12-bis(prop-2-ynyl)-1,6,9,15-tetraoxa-3,12-diazacyclooctadecane is C#CCN1CCOCCCOCN(CC#C)CCOCCOCC1.
What is the InChIKey of 3,12-bis(prop-2-ynyl)-1,6,9,15-tetraoxa-3,12-diazacyclooctadecane?
The InChIKey is MQALTDUPJDJPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O4/c1-3-6-19-8-13-21-11-5-12-24-18-20(7-4-2)10-15-23-17-16-22-14-9-19/h1-2H,5-18H2.
What are the key properties of 3,12-bis(prop-2-ynyl)-1,6,9,15-tetraoxa-3,12-diazacyclooctadecane?
3,12-bis(prop-2-ynyl)-1,6,9,15-tetraoxa-3,12-diazacyclooctadecane has a molecular weight of 338.45 g/mol, XLogP of 0.28, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,12-bis(prop-2-ynyl)-1,6,9,15-tetraoxa-3,12-diazacyclooctadecane is sourced from PubChem (CID 101268758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).