1,8-diazabicyclo[6.6.6]icosa-4,11,17-triyne

C18H24N2 — CID 15267349

IUPAC1,8-diazabicyclo[6.6.6]icosa-4,11,17-triyne
SMILESC1#CCCN2CCC#CCCN(CC1)CCC#CCC2
InChIInChI=1S/C18H24N2/c1-2-8-14-20-17-11-5-3-9-15-19(13-7-1)16-10-4-6-12-18-20/h7-18H2
InChIKeyVMISOHZHXWEXAP-UHFFFAOYSA-N
MW268.40 g/mol
LogP1.97
Rot. Bonds

About 1,8-diazabicyclo[6.6.6]icosa-4,11,17-triyne

1,8-diazabicyclo[6.6.6]icosa-4,11,17-triyne (PubChem CID 15267349) has the molecular formula C18H24N2 and a molecular weight of 268.40 g/mol. Its IUPAC name is 1,8-diazabicyclo[6.6.6]icosa-4,11,17-triyne.

Molecular Properties

Compound Name1,8-diazabicyclo[6.6.6]icosa-4,11,17-triyne
PubChem CID15267349
Molecular FormulaC18H24N2
Molecular Weight268.40 g/mol
Exact Mass268.19
IUPAC Name1,8-diazabicyclo[6.6.6]icosa-4,11,17-triyne
SMILESC1#CCCN2CCC#CCCN(CC1)CCC#CCC2
InChIInChI=1S/C18H24N2/c1-2-8-14-20-17-11-5-3-9-15-19(13-7-1)16-10-4-6-12-18-20/h7-18H2
InChIKeyVMISOHZHXWEXAP-UHFFFAOYSA-N
XLogP1.97
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 51.97
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

n,n,n',n'-Tetraethylhex-2-yne-1,6-diamine
CID 246543
1,8-Diazabicyclo[6.6.5]nonadeca-4,11-diyne
CID 5251480
1,10-Diazabicyclo[8.6.6]docosa-5,13,19-triyne
CID 11580230
1,11-Dimethyl-1,11-diazacycloicosa-3,8,13,18-tetrayne
CID 13448204
N,N-diethylpent-3-yn-1-amine
CID 11275043
N-pent-2-ynyl-N-propylpent-2-yn-1-amine
CID 14092319
N,N,N,N',N',N'-hexamethyldeca-4,6-diyne-1,10-diaminium
CID 1563021
n,n-Dipropylpent-2-yn-1-amine
CID 234363
N~1~,N~1~,N~4~,N~4~-Tetrabutylbut-2-yne-1,4-diamine
CID 12408156
1,8-Diethyl-1,8-diazacyclotetradeca-3,5,10,12-tetrayne
CID 10586035
1,6,11,16-Tetrazatricyclo[14.4.4.46,11]octacosa-3,8,13,18,22,26-hexayne
CID 15204492
1,8-Di(propan-2-yl)-1,8-diazacyclotetradeca-4,11-diyne
CID 15267348

Frequently Asked Questions

What is the IUPAC name of 1,8-diazabicyclo[6.6.6]icosa-4,11,17-triyne?
The IUPAC name of 1,8-diazabicyclo[6.6.6]icosa-4,11,17-triyne (CID 15267349) is 1,8-diazabicyclo[6.6.6]icosa-4,11,17-triyne.
What is the SMILES notation for 1,8-diazabicyclo[6.6.6]icosa-4,11,17-triyne?
The canonical SMILES for 1,8-diazabicyclo[6.6.6]icosa-4,11,17-triyne is C1#CCCN2CCC#CCCN(CC1)CCC#CCC2.
What is the InChIKey of 1,8-diazabicyclo[6.6.6]icosa-4,11,17-triyne?
The InChIKey is VMISOHZHXWEXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2/c1-2-8-14-20-17-11-5-3-9-15-19(13-7-1)16-10-4-6-12-18-20/h7-18H2.
What are the key properties of 1,8-diazabicyclo[6.6.6]icosa-4,11,17-triyne?
1,8-diazabicyclo[6.6.6]icosa-4,11,17-triyne has a molecular weight of 268.40 g/mol, XLogP of 1.97, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-diazabicyclo[6.6.6]icosa-4,11,17-triyne is sourced from PubChem (CID 15267349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).