1,11-dimethyl-1,11-diazacycloicosa-3,8,13,18-tetrayne

C20H26N2 — CID 13448204

IUPAC1,11-dimethyl-1,11-diazacycloicosa-3,8,13,18-tetrayne
SMILESCN1CC#CCCCC#CCN(C)CC#CCCCC#CC1
InChIInChI=1S/C20H26N2/c1-21-17-13-9-5-3-7-11-15-19-22(2)20-16-12-8-4-6-10-14-18-21/h3-8,17-20H2,1-2H3
InChIKeyKHMIWKJMYLGDCY-UHFFFAOYSA-N
MW294.44 g/mol
LogP2.22
Rot. Bonds

About 1,11-dimethyl-1,11-diazacycloicosa-3,8,13,18-tetrayne

1,11-dimethyl-1,11-diazacycloicosa-3,8,13,18-tetrayne (PubChem CID 13448204) has the molecular formula C20H26N2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 1,11-dimethyl-1,11-diazacycloicosa-3,8,13,18-tetrayne.

Molecular Properties

Compound Name1,11-dimethyl-1,11-diazacycloicosa-3,8,13,18-tetrayne
PubChem CID13448204
Molecular FormulaC20H26N2
Molecular Weight294.44 g/mol
Exact Mass294.21
IUPAC Name1,11-dimethyl-1,11-diazacycloicosa-3,8,13,18-tetrayne
SMILESCN1CC#CCCCC#CCN(C)CC#CCCCC#CC1
InChIInChI=1S/C20H26N2/c1-21-17-13-9-5-3-7-11-15-19-22(2)20-16-12-8-4-6-10-14-18-21/h3-8,17-20H2,1-2H3
InChIKeyKHMIWKJMYLGDCY-UHFFFAOYSA-N
XLogP2.22
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,11-dimethyl-1,11-diazacycloicosa-3,8,13,18-tetrayne?
The IUPAC name of 1,11-dimethyl-1,11-diazacycloicosa-3,8,13,18-tetrayne (CID 13448204) is 1,11-dimethyl-1,11-diazacycloicosa-3,8,13,18-tetrayne.
What is the SMILES notation for 1,11-dimethyl-1,11-diazacycloicosa-3,8,13,18-tetrayne?
The canonical SMILES for 1,11-dimethyl-1,11-diazacycloicosa-3,8,13,18-tetrayne is CN1CC#CCCCC#CCN(C)CC#CCCCC#CC1.
What is the InChIKey of 1,11-dimethyl-1,11-diazacycloicosa-3,8,13,18-tetrayne?
The InChIKey is KHMIWKJMYLGDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2/c1-21-17-13-9-5-3-7-11-15-19-22(2)20-16-12-8-4-6-10-14-18-21/h3-8,17-20H2,1-2H3.
What are the key properties of 1,11-dimethyl-1,11-diazacycloicosa-3,8,13,18-tetrayne?
1,11-dimethyl-1,11-diazacycloicosa-3,8,13,18-tetrayne has a molecular weight of 294.44 g/mol, XLogP of 2.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,11-dimethyl-1,11-diazacycloicosa-3,8,13,18-tetrayne is sourced from PubChem (CID 13448204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).