1,10-diazabicyclo[8.8.3]henicosa-5,14-diyne

C19H30N2 — CID 15448490

IUPAC1,10-diazabicyclo[8.8.3]henicosa-5,14-diyne
SMILESC1#CCCCN2CCCC#CCCCN(CCC1)CCC2
InChIInChI=1S/C19H30N2/c1-2-6-10-15-21-17-12-8-4-3-7-11-16-20(14-9-5-1)18-13-19-21/h5-19H2
InChIKeyJVYNXUCLCCIDJE-UHFFFAOYSA-N
MW286.46 g/mol
LogP3.14
Rot. Bonds

About 1,10-diazabicyclo[8.8.3]henicosa-5,14-diyne

1,10-diazabicyclo[8.8.3]henicosa-5,14-diyne (PubChem CID 15448490) has the molecular formula C19H30N2 and a molecular weight of 286.46 g/mol. Its IUPAC name is 1,10-diazabicyclo[8.8.3]henicosa-5,14-diyne.

Molecular Properties

Compound Name1,10-diazabicyclo[8.8.3]henicosa-5,14-diyne
PubChem CID15448490
Molecular FormulaC19H30N2
Molecular Weight286.46 g/mol
Exact Mass286.24
IUPAC Name1,10-diazabicyclo[8.8.3]henicosa-5,14-diyne
SMILESC1#CCCCN2CCCC#CCCCN(CCC1)CCC2
InChIInChI=1S/C19H30N2/c1-2-6-10-15-21-17-12-8-4-3-7-11-16-20(14-9-5-1)18-13-19-21/h5-19H2
InChIKeyJVYNXUCLCCIDJE-UHFFFAOYSA-N
XLogP3.14
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 53.14
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 1,10-diazabicyclo[8.8.3]henicosa-5,14-diyne?
The IUPAC name of 1,10-diazabicyclo[8.8.3]henicosa-5,14-diyne (CID 15448490) is 1,10-diazabicyclo[8.8.3]henicosa-5,14-diyne.
What is the SMILES notation for 1,10-diazabicyclo[8.8.3]henicosa-5,14-diyne?
The canonical SMILES for 1,10-diazabicyclo[8.8.3]henicosa-5,14-diyne is C1#CCCCN2CCCC#CCCCN(CCC1)CCC2.
What is the InChIKey of 1,10-diazabicyclo[8.8.3]henicosa-5,14-diyne?
The InChIKey is JVYNXUCLCCIDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2/c1-2-6-10-15-21-17-12-8-4-3-7-11-16-20(14-9-5-1)18-13-19-21/h5-19H2.
What are the key properties of 1,10-diazabicyclo[8.8.3]henicosa-5,14-diyne?
1,10-diazabicyclo[8.8.3]henicosa-5,14-diyne has a molecular weight of 286.46 g/mol, XLogP of 3.14, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10-diazabicyclo[8.8.3]henicosa-5,14-diyne is sourced from PubChem (CID 15448490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).