4-methyl-11-octyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane

C21H44N4 — CID 12011737

IUPAC4-methyl-11-octyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane
SMILESCCCCCCCCN1CCCN2CCN(C)CCCN(CC1)CC2
InChIInChI=1S/C21H44N4/c1-3-4-5-6-7-8-12-23-14-10-15-24-17-16-22(2)11-9-13-25(19-18-23)21-20-24/h3-21H2,1-2H3
InChIKeyXAYRPFOTCNFJFR-UHFFFAOYSA-N
MW352.61 g/mol
LogP2.99
Rot. Bonds7

About 4-methyl-11-octyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane

4-methyl-11-octyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane (PubChem CID 12011737) has the molecular formula C21H44N4 and a molecular weight of 352.61 g/mol. Its IUPAC name is 4-methyl-11-octyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane.

Molecular Properties

Compound Name4-methyl-11-octyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane
PubChem CID12011737
Molecular FormulaC21H44N4
Molecular Weight352.61 g/mol
Exact Mass352.36
IUPAC Name4-methyl-11-octyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane
SMILESCCCCCCCCN1CCCN2CCN(C)CCCN(CC1)CC2
InChIInChI=1S/C21H44N4/c1-3-4-5-6-7-8-12-23-14-10-15-24-17-16-22(2)11-9-13-25(19-18-23)21-20-24/h3-21H2,1-2H3
InChIKeyXAYRPFOTCNFJFR-UHFFFAOYSA-N
XLogP2.99
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.61
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-11-octyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane?
The IUPAC name of 4-methyl-11-octyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane (CID 12011737) is 4-methyl-11-octyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane.
What is the SMILES notation for 4-methyl-11-octyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane?
The canonical SMILES for 4-methyl-11-octyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane is CCCCCCCCN1CCCN2CCN(C)CCCN(CC1)CC2.
What is the InChIKey of 4-methyl-11-octyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane?
The InChIKey is XAYRPFOTCNFJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44N4/c1-3-4-5-6-7-8-12-23-14-10-15-24-17-16-22(2)11-9-13-25(19-18-23)21-20-24/h3-21H2,1-2H3.
What are the key properties of 4-methyl-11-octyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane?
4-methyl-11-octyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane has a molecular weight of 352.61 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-11-octyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane is sourced from PubChem (CID 12011737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).