1,10-diazabicyclo[8.6.6]docosa-13,19-diyne

C20H32N2 — CID 10851805

IUPAC1,10-diazabicyclo[8.6.6]docosa-13,19-diyne
SMILESC1#CCCN2CCC#CCCN(CC1)CCCCCCCC2
InChIInChI=1S/C20H32N2/c1-2-4-10-16-22-19-13-7-5-11-17-21(15-9-3-1)18-12-6-8-14-20-22/h1-4,9-20H2
InChIKeyZAWVYOSSDUQHEV-UHFFFAOYSA-N
MW300.49 g/mol
LogP3.53
Rot. Bonds

About 1,10-diazabicyclo[8.6.6]docosa-13,19-diyne

1,10-diazabicyclo[8.6.6]docosa-13,19-diyne (PubChem CID 10851805) has the molecular formula C20H32N2 and a molecular weight of 300.49 g/mol. Its IUPAC name is 1,10-diazabicyclo[8.6.6]docosa-13,19-diyne.

Molecular Properties

Compound Name1,10-diazabicyclo[8.6.6]docosa-13,19-diyne
PubChem CID10851805
Molecular FormulaC20H32N2
Molecular Weight300.49 g/mol
Exact Mass300.26
IUPAC Name1,10-diazabicyclo[8.6.6]docosa-13,19-diyne
SMILESC1#CCCN2CCC#CCCN(CC1)CCCCCCCC2
InChIInChI=1S/C20H32N2/c1-2-4-10-16-22-19-13-7-5-11-17-21(15-9-3-1)18-12-6-8-14-20-22/h1-4,9-20H2
InChIKeyZAWVYOSSDUQHEV-UHFFFAOYSA-N
XLogP3.53
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.49
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

But-2-ynyl-decyl-dimethyl-ammonium
CID 16682267
Dodecyl-dimethyl-prop-2-ynyl-ammonium
CID 12005722
12-[Dimethyl(prop-2-ynyl)azaniumyl]dodecyl-dimethyl-prop-2-ynylazanium dibromide
CID 10601257
Dodecyl-dimethyl-prop-2-ynylazanium iodide
CID 10762256
Dodecyl-methyl-bis(prop-2-ynyl)azanium bromide
CID 10808169
C18H36BrN
CID 12005596
Triethyl-[12-(triethylammonio)dodecyl]ammonium
CID 10697514
Tripentyl-[12-(tripentylammonio)dodecyl]ammonium
CID 11273594
Trihexyl-[12-(trihexylammonio)dodecyl]ammonium
CID 11297032
Tributyl-[12-(tributylammonio)dodecyl]ammonium
CID 11366018
Trioctyl-[12-(trioctylammonio)dodecyl]ammonium
CID 11491432
Tripropyl-[12-(tripropylammonio)dodecyl]ammonium
CID 11498166

Frequently Asked Questions

What is the IUPAC name of 1,10-diazabicyclo[8.6.6]docosa-13,19-diyne?
The IUPAC name of 1,10-diazabicyclo[8.6.6]docosa-13,19-diyne (CID 10851805) is 1,10-diazabicyclo[8.6.6]docosa-13,19-diyne.
What is the SMILES notation for 1,10-diazabicyclo[8.6.6]docosa-13,19-diyne?
The canonical SMILES for 1,10-diazabicyclo[8.6.6]docosa-13,19-diyne is C1#CCCN2CCC#CCCN(CC1)CCCCCCCC2.
What is the InChIKey of 1,10-diazabicyclo[8.6.6]docosa-13,19-diyne?
The InChIKey is ZAWVYOSSDUQHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2/c1-2-4-10-16-22-19-13-7-5-11-17-21(15-9-3-1)18-12-6-8-14-20-22/h1-4,9-20H2.
What are the key properties of 1,10-diazabicyclo[8.6.6]docosa-13,19-diyne?
1,10-diazabicyclo[8.6.6]docosa-13,19-diyne has a molecular weight of 300.49 g/mol, XLogP of 3.53, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10-diazabicyclo[8.6.6]docosa-13,19-diyne is sourced from PubChem (CID 10851805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).