1-methyl-7-propan-2-yl-1,4,7,10-tetrazacyclododecane

C12H28N4 — CID 145053856

IUPAC1-methyl-7-propan-2-yl-1,4,7,10-tetrazacyclododecane
SMILESCC(C)N1CCNCCN(C)CCNCC1
InChIInChI=1S/C12H28N4/c1-12(2)16-10-6-13-4-8-15(3)9-5-14-7-11-16/h12-14H,4-11H2,1-3H3
InChIKeyMSLTYHBOVWAWOT-UHFFFAOYSA-N
MW228.38 g/mol
LogP-0.18
Rot. Bonds1

About 1-methyl-7-propan-2-yl-1,4,7,10-tetrazacyclododecane

1-methyl-7-propan-2-yl-1,4,7,10-tetrazacyclododecane (PubChem CID 145053856) has the molecular formula C12H28N4 and a molecular weight of 228.38 g/mol. Its IUPAC name is 1-methyl-7-propan-2-yl-1,4,7,10-tetrazacyclododecane.

Molecular Properties

Compound Name1-methyl-7-propan-2-yl-1,4,7,10-tetrazacyclododecane
PubChem CID145053856
Molecular FormulaC12H28N4
Molecular Weight228.38 g/mol
Exact Mass228.23
IUPAC Name1-methyl-7-propan-2-yl-1,4,7,10-tetrazacyclododecane
SMILESCC(C)N1CCNCCN(C)CCNCC1
InChIInChI=1S/C12H28N4/c1-12(2)16-10-6-13-4-8-15(3)9-5-14-7-11-16/h12-14H,4-11H2,1-3H3
InChIKeyMSLTYHBOVWAWOT-UHFFFAOYSA-N
XLogP-0.18
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-propan-2-yl-1,4,7,10-tetrazacyclododecane?
The IUPAC name of 1-methyl-7-propan-2-yl-1,4,7,10-tetrazacyclododecane (CID 145053856) is 1-methyl-7-propan-2-yl-1,4,7,10-tetrazacyclododecane.
What is the SMILES notation for 1-methyl-7-propan-2-yl-1,4,7,10-tetrazacyclododecane?
The canonical SMILES for 1-methyl-7-propan-2-yl-1,4,7,10-tetrazacyclododecane is CC(C)N1CCNCCN(C)CCNCC1.
What is the InChIKey of 1-methyl-7-propan-2-yl-1,4,7,10-tetrazacyclododecane?
The InChIKey is MSLTYHBOVWAWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N4/c1-12(2)16-10-6-13-4-8-15(3)9-5-14-7-11-16/h12-14H,4-11H2,1-3H3.
What are the key properties of 1-methyl-7-propan-2-yl-1,4,7,10-tetrazacyclododecane?
1-methyl-7-propan-2-yl-1,4,7,10-tetrazacyclododecane has a molecular weight of 228.38 g/mol, XLogP of -0.18, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-propan-2-yl-1,4,7,10-tetrazacyclododecane is sourced from PubChem (CID 145053856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).