1-oxa-2,3,4-triazacyclononadeca-2,4,6,8,10,12,14,16,18-nonaene-9-carbonitrile;dihydrochloride

C16H16Cl2N4O — CID 173269251

IUPAC1-oxa-2,3,4-triazacyclononadeca-2,4,6,8,10,12,14,16,18-nonaene-9-carbonitrile;dihydrochloride
SMILESCl.Cl.N#CC1=CC=CC=NN=NOC=CC=CC=CC=CC=C1
InChIInChI=1S/C16H14N4O.2ClH/c17-15-16-11-7-5-3-1-2-4-6-10-14-21-20-19-18-13-9-8-12-16;;/h1-14H;2*1H
InChIKeyPBFDIRVZYVJOLF-UHFFFAOYSA-N
MW351.24 g/mol
LogP4.96
Rot. Bonds

About 1-oxa-2,3,4-triazacyclononadeca-2,4,6,8,10,12,14,16,18-nonaene-9-carbonitrile;dihydrochloride

1-oxa-2,3,4-triazacyclononadeca-2,4,6,8,10,12,14,16,18-nonaene-9-carbonitrile;dihydrochloride (PubChem CID 173269251) has the molecular formula C16H16Cl2N4O and a molecular weight of 351.24 g/mol. Its IUPAC name is 1-oxa-2,3,4-triazacyclononadeca-2,4,6,8,10,12,14,16,18-nonaene-9-carbonitrile;dihydrochloride.

Molecular Properties

Compound Name1-oxa-2,3,4-triazacyclononadeca-2,4,6,8,10,12,14,16,18-nonaene-9-carbonitrile;dihydrochloride
PubChem CID173269251
Molecular FormulaC16H16Cl2N4O
Molecular Weight351.24 g/mol
Exact Mass350.07
IUPAC Name1-oxa-2,3,4-triazacyclononadeca-2,4,6,8,10,12,14,16,18-nonaene-9-carbonitrile;dihydrochloride
SMILESCl.Cl.N#CC1=CC=CC=NN=NOC=CC=CC=CC=CC=C1
InChIInChI=1S/C16H14N4O.2ClH/c17-15-16-11-7-5-3-1-2-4-6-10-14-21-20-19-18-13-9-8-12-16;;/h1-14H;2*1H
InChIKeyPBFDIRVZYVJOLF-UHFFFAOYSA-N
XLogP4.96
TPSA70.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-oxa-2,3,4-triazacyclononadeca-2,4,6,8,10,12,14,16,18-nonaene-9-carbonitrile;dihydrochloride?
The IUPAC name of 1-oxa-2,3,4-triazacyclononadeca-2,4,6,8,10,12,14,16,18-nonaene-9-carbonitrile;dihydrochloride (CID 173269251) is 1-oxa-2,3,4-triazacyclononadeca-2,4,6,8,10,12,14,16,18-nonaene-9-carbonitrile;dihydrochloride.
What is the SMILES notation for 1-oxa-2,3,4-triazacyclononadeca-2,4,6,8,10,12,14,16,18-nonaene-9-carbonitrile;dihydrochloride?
The canonical SMILES for 1-oxa-2,3,4-triazacyclononadeca-2,4,6,8,10,12,14,16,18-nonaene-9-carbonitrile;dihydrochloride is Cl.Cl.N#CC1=CC=CC=NN=NOC=CC=CC=CC=CC=C1.
What is the InChIKey of 1-oxa-2,3,4-triazacyclononadeca-2,4,6,8,10,12,14,16,18-nonaene-9-carbonitrile;dihydrochloride?
The InChIKey is PBFDIRVZYVJOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O.2ClH/c17-15-16-11-7-5-3-1-2-4-6-10-14-21-20-19-18-13-9-8-12-16;;/h1-14H;2*1H.
What are the key properties of 1-oxa-2,3,4-triazacyclononadeca-2,4,6,8,10,12,14,16,18-nonaene-9-carbonitrile;dihydrochloride?
1-oxa-2,3,4-triazacyclononadeca-2,4,6,8,10,12,14,16,18-nonaene-9-carbonitrile;dihydrochloride has a molecular weight of 351.24 g/mol, XLogP of 4.96, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxa-2,3,4-triazacyclononadeca-2,4,6,8,10,12,14,16,18-nonaene-9-carbonitrile;dihydrochloride is sourced from PubChem (CID 173269251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).