1,8-dimethyl-1,4,8,11-tetrazacyclotetradecane

C12H28N4 — CID 4659299

IUPAC1,8-dimethyl-1,4,8,11-tetrazacyclotetradecane
SMILESCN1CCCNCCN(C)CCCNCC1
InChIInChI=1S/C12H28N4/c1-15-9-3-5-14-8-12-16(2)10-4-6-13-7-11-15/h13-14H,3-12H2,1-2H3
InChIKeyBNLDMZVBFXARKJ-UHFFFAOYSA-N
MW228.38 g/mol
LogP-0.18
Rot. Bonds

About 1,8-dimethyl-1,4,8,11-tetrazacyclotetradecane

1,8-dimethyl-1,4,8,11-tetrazacyclotetradecane (PubChem CID 4659299) has the molecular formula C12H28N4 and a molecular weight of 228.38 g/mol. Its IUPAC name is 1,8-dimethyl-1,4,8,11-tetrazacyclotetradecane.

Molecular Properties

Compound Name1,8-dimethyl-1,4,8,11-tetrazacyclotetradecane
PubChem CID4659299
Molecular FormulaC12H28N4
Molecular Weight228.38 g/mol
Exact Mass228.23
IUPAC Name1,8-dimethyl-1,4,8,11-tetrazacyclotetradecane
SMILESCN1CCCNCCN(C)CCCNCC1
InChIInChI=1S/C12H28N4/c1-15-9-3-5-14-8-12-16(2)10-4-6-13-7-11-15/h13-14H,3-12H2,1-2H3
InChIKeyBNLDMZVBFXARKJ-UHFFFAOYSA-N
XLogP-0.18
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
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 1,8-dimethyl-1,4,8,11-tetrazacyclotetradecane?
The IUPAC name of 1,8-dimethyl-1,4,8,11-tetrazacyclotetradecane (CID 4659299) is 1,8-dimethyl-1,4,8,11-tetrazacyclotetradecane.
What is the SMILES notation for 1,8-dimethyl-1,4,8,11-tetrazacyclotetradecane?
The canonical SMILES for 1,8-dimethyl-1,4,8,11-tetrazacyclotetradecane is CN1CCCNCCN(C)CCCNCC1.
What is the InChIKey of 1,8-dimethyl-1,4,8,11-tetrazacyclotetradecane?
The InChIKey is BNLDMZVBFXARKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N4/c1-15-9-3-5-14-8-12-16(2)10-4-6-13-7-11-15/h13-14H,3-12H2,1-2H3.
What are the key properties of 1,8-dimethyl-1,4,8,11-tetrazacyclotetradecane?
1,8-dimethyl-1,4,8,11-tetrazacyclotetradecane has a molecular weight of 228.38 g/mol, XLogP of -0.18, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dimethyl-1,4,8,11-tetrazacyclotetradecane is sourced from PubChem (CID 4659299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).