4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)benzonitrile

C19H28N2O5 — CID 11068507

IUPAC4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)benzonitrile
SMILESN#Cc1ccc(N2CCOCCOCCOCCOCCOCC2)cc1
InChIInChI=1S/C19H28N2O5/c20-17-18-1-3-19(4-2-18)21-5-7-22-9-11-24-13-15-26-16-14-25-12-10-23-8-6-21/h1-4H,5-16H2
InChIKeyHBJMDHJWVXOQMY-UHFFFAOYSA-N
MW364.44 g/mol
LogP1.46
Rot. Bonds1

About 4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)benzonitrile

4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)benzonitrile (PubChem CID 11068507) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is 4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)benzonitrile.

Molecular Properties

Compound Name4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)benzonitrile
PubChem CID11068507
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Name4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)benzonitrile
SMILESN#Cc1ccc(N2CCOCCOCCOCCOCCOCC2)cc1
InChIInChI=1S/C19H28N2O5/c20-17-18-1-3-19(4-2-18)21-5-7-22-9-11-24-13-15-26-16-14-25-12-10-23-8-6-21/h1-4H,5-16H2
InChIKeyHBJMDHJWVXOQMY-UHFFFAOYSA-N
XLogP1.46
TPSA73.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)benzonitrile?
The IUPAC name of 4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)benzonitrile (CID 11068507) is 4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)benzonitrile.
What is the SMILES notation for 4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)benzonitrile?
The canonical SMILES for 4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)benzonitrile is N#Cc1ccc(N2CCOCCOCCOCCOCCOCC2)cc1.
What is the InChIKey of 4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)benzonitrile?
The InChIKey is HBJMDHJWVXOQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5/c20-17-18-1-3-19(4-2-18)21-5-7-22-9-11-24-13-15-26-16-14-25-12-10-23-8-6-21/h1-4H,5-16H2.
What are the key properties of 4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)benzonitrile?
4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)benzonitrile has a molecular weight of 364.44 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)benzonitrile is sourced from PubChem (CID 11068507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).