octane;1,2,3,4-tetrazacyclododecane

C16H38N4 — CID 174612378

IUPACoctane;1,2,3,4-tetrazacyclododecane
SMILESC1CCCCNNNNCCC1.CCCCCCCC
InChIInChI=1S/C8H20N4.C8H18/c1-2-4-6-8-10-12-11-9-7-5-3-1;1-3-5-7-8-6-4-2/h9-12H,1-8H2;3-8H2,1-2H3
InChIKeyYPKIRSJWWHSATB-UHFFFAOYSA-N
MW286.51 g/mol
LogP3.81
Rot. Bonds5

About octane;1,2,3,4-tetrazacyclododecane

octane;1,2,3,4-tetrazacyclododecane (PubChem CID 174612378) has the molecular formula C16H38N4 and a molecular weight of 286.51 g/mol. Its IUPAC name is octane;1,2,3,4-tetrazacyclododecane.

Molecular Properties

Compound Nameoctane;1,2,3,4-tetrazacyclododecane
PubChem CID174612378
Molecular FormulaC16H38N4
Molecular Weight286.51 g/mol
Exact Mass286.31
IUPAC Nameoctane;1,2,3,4-tetrazacyclododecane
SMILESC1CCCCNNNNCCC1.CCCCCCCC
InChIInChI=1S/C8H20N4.C8H18/c1-2-4-6-8-10-12-11-9-7-5-3-1;1-3-5-7-8-6-4-2/h9-12H,1-8H2;3-8H2,1-2H3
InChIKeyYPKIRSJWWHSATB-UHFFFAOYSA-N
XLogP3.81
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.51
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclopropane;octadecane
CID 174865519
cyclopropane;icosane
CID 162221728
1,2,3,4-tetrazacycloicosane
CID 68503706
1,2,3,4,5,6,7,8,9,10-decazacyclooctacosane
CID 68505911
cyclobutane;ethane;hexane
CID 143857678
alumane;cyclohexane;hexane
CID 175455201
undecane;dihydrobromide
CID 172838591
butane;cyclooctane;molecular iodine;nonane
CID 162136863
cyclobutane;ethane;hexane;propane
CID 142383161
azane;bis(octadecane);hydrobromide
CID 174053735
icosane;phosphane;hydrobromide
CID 172836983
(1,2,3,4,5,6,7,8,9,10,11,12-13C12)dodecane
CID 71309250

Frequently Asked Questions

What is the IUPAC name of octane;1,2,3,4-tetrazacyclododecane?
The IUPAC name of octane;1,2,3,4-tetrazacyclododecane (CID 174612378) is octane;1,2,3,4-tetrazacyclododecane.
What is the SMILES notation for octane;1,2,3,4-tetrazacyclododecane?
The canonical SMILES for octane;1,2,3,4-tetrazacyclododecane is C1CCCCNNNNCCC1.CCCCCCCC.
What is the InChIKey of octane;1,2,3,4-tetrazacyclododecane?
The InChIKey is YPKIRSJWWHSATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N4.C8H18/c1-2-4-6-8-10-12-11-9-7-5-3-1;1-3-5-7-8-6-4-2/h9-12H,1-8H2;3-8H2,1-2H3.
What are the key properties of octane;1,2,3,4-tetrazacyclododecane?
octane;1,2,3,4-tetrazacyclododecane has a molecular weight of 286.51 g/mol, XLogP of 3.81, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octane;1,2,3,4-tetrazacyclododecane is sourced from PubChem (CID 174612378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).