cyclooctane;1,7-diazabicyclo[5.5.3]pentadecane;methane

C37H106N2 — CID 162186921

IUPACcyclooctane;1,7-diazabicyclo[5.5.3]pentadecane;methane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C1CCCCCCC1.C1CCN2CCCCCN(CC1)CCC2
InChIInChI=1S/C13H26N2.C8H16.16CH4/c1-3-8-14-10-5-2-6-11-15(9-4-1)13-7-12-14;1-2-4-6-8-7-5-3-1;;;;;;;;;;;;;;;;/h1-13H2;1-8H2;16*1H4
InChIKeyZPTUSRGVOWCRRJ-UHFFFAOYSA-N
MW579.27 g/mol
LogP15.65
Rot. Bonds

About cyclooctane;1,7-diazabicyclo[5.5.3]pentadecane;methane

cyclooctane;1,7-diazabicyclo[5.5.3]pentadecane;methane (PubChem CID 162186921) has the molecular formula C37H106N2 and a molecular weight of 579.27 g/mol. Its IUPAC name is cyclooctane;1,7-diazabicyclo[5.5.3]pentadecane;methane.

Molecular Properties

Compound Namecyclooctane;1,7-diazabicyclo[5.5.3]pentadecane;methane
PubChem CID162186921
Molecular FormulaC37H106N2
Molecular Weight579.27 g/mol
Exact Mass578.84
IUPAC Namecyclooctane;1,7-diazabicyclo[5.5.3]pentadecane;methane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C1CCCCCCC1.C1CCN2CCCCCN(CC1)CCC2
InChIInChI=1S/C13H26N2.C8H16.16CH4/c1-3-8-14-10-5-2-6-11-15(9-4-1)13-7-12-14;1-2-4-6-8-7-5-3-1;;;;;;;;;;;;;;;;/h1-13H2;1-8H2;16*1H4
InChIKeyZPTUSRGVOWCRRJ-UHFFFAOYSA-N
XLogP15.65
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.27
LogP ≤ 515.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-azabicyclo[6.2.2]dodecane;methane
CID 157160878
7,16,27,36-tetrazaheptacyclo[25.13.3.32,16.37,21.322,36.03,40.020,23]dopentaconta-1(40),2,20,22-tetraene
CID 101021566
1-azabicyclo[8.8.8]hexacosane
CID 66583548
(4Z)-1,8-diazabicyclo[6.6.6]icos-4-ene
CID 11300425
1,4,8,11-tetrazabicyclo[9.5.2]octadecane
CID 6396556
4,7,13-trimethyl-1,4,7,10,13-pentazabicyclo[8.5.4]nonadecane
CID 59108275
1,10-diazabicyclo[8.8.3]henicosa-5,14-diyne
CID 15448490
4,5,15,16-tetrathia-1,8,12,19-tetrazatricyclo[17.3.3.38,12]octacosane
CID 101009023
1,4,7,10-tetrazabicyclo[5.5.3]pentadecane
CID 15800439
methane;1-methylpiperidine;bis(1-methylpyrrolidine)
CID 158442091
methane;tris(1-methylpiperidine)
CID 162076357
cyclobutane;methane
CID 158205110

Frequently Asked Questions

What is the IUPAC name of cyclooctane;1,7-diazabicyclo[5.5.3]pentadecane;methane?
The IUPAC name of cyclooctane;1,7-diazabicyclo[5.5.3]pentadecane;methane (CID 162186921) is cyclooctane;1,7-diazabicyclo[5.5.3]pentadecane;methane.
What is the SMILES notation for cyclooctane;1,7-diazabicyclo[5.5.3]pentadecane;methane?
The canonical SMILES for cyclooctane;1,7-diazabicyclo[5.5.3]pentadecane;methane is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C1CCCCCCC1.C1CCN2CCCCCN(CC1)CCC2.
What is the InChIKey of cyclooctane;1,7-diazabicyclo[5.5.3]pentadecane;methane?
The InChIKey is ZPTUSRGVOWCRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2.C8H16.16CH4/c1-3-8-14-10-5-2-6-11-15(9-4-1)13-7-12-14;1-2-4-6-8-7-5-3-1;;;;;;;;;;;;;;;;/h1-13H2;1-8H2;16*1H4.
What are the key properties of cyclooctane;1,7-diazabicyclo[5.5.3]pentadecane;methane?
cyclooctane;1,7-diazabicyclo[5.5.3]pentadecane;methane has a molecular weight of 579.27 g/mol, XLogP of 15.65, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclooctane;1,7-diazabicyclo[5.5.3]pentadecane;methane is sourced from PubChem (CID 162186921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).