2,5,5,7,9,12,12,14-octamethyl-1,4,8,11-tetrazacyclotetradecane

C18H40N4 — CID 6396265

IUPAC2,5,5,7,9,12,12,14-octamethyl-1,4,8,11-tetrazacyclotetradecane
SMILESCC1CNC(C)(C)CC(C)NC(C)CNC(C)(C)CC(C)N1
InChIInChI=1S/C18H40N4/c1-13-9-17(5,6)19-12-16(4)22-14(2)10-18(7,8)20-11-15(3)21-13/h13-16,19-22H,9-12H2,1-8H3
InChIKeyYXGRPRJSZBLDJA-UHFFFAOYSA-N
MW312.55 g/mol
LogP2.25
Rot. Bonds

About 2,5,5,7,9,12,12,14-octamethyl-1,4,8,11-tetrazacyclotetradecane

2,5,5,7,9,12,12,14-octamethyl-1,4,8,11-tetrazacyclotetradecane (PubChem CID 6396265) has the molecular formula C18H40N4 and a molecular weight of 312.55 g/mol. Its IUPAC name is 2,5,5,7,9,12,12,14-octamethyl-1,4,8,11-tetrazacyclotetradecane.

Molecular Properties

Compound Name2,5,5,7,9,12,12,14-octamethyl-1,4,8,11-tetrazacyclotetradecane
PubChem CID6396265
Molecular FormulaC18H40N4
Molecular Weight312.55 g/mol
Exact Mass312.33
IUPAC Name2,5,5,7,9,12,12,14-octamethyl-1,4,8,11-tetrazacyclotetradecane
SMILESCC1CNC(C)(C)CC(C)NC(C)CNC(C)(C)CC(C)N1
InChIInChI=1S/C18H40N4/c1-13-9-17(5,6)19-12-16(4)22-14(2)10-18(7,8)20-11-15(3)21-13/h13-16,19-22H,9-12H2,1-8H3
InChIKeyYXGRPRJSZBLDJA-UHFFFAOYSA-N
XLogP2.25
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.55
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,5,5,7,9,12,12,14-octamethyl-1,4,8,11-tetrazacyclotetradecane?
The IUPAC name of 2,5,5,7,9,12,12,14-octamethyl-1,4,8,11-tetrazacyclotetradecane (CID 6396265) is 2,5,5,7,9,12,12,14-octamethyl-1,4,8,11-tetrazacyclotetradecane.
What is the SMILES notation for 2,5,5,7,9,12,12,14-octamethyl-1,4,8,11-tetrazacyclotetradecane?
The canonical SMILES for 2,5,5,7,9,12,12,14-octamethyl-1,4,8,11-tetrazacyclotetradecane is CC1CNC(C)(C)CC(C)NC(C)CNC(C)(C)CC(C)N1.
What is the InChIKey of 2,5,5,7,9,12,12,14-octamethyl-1,4,8,11-tetrazacyclotetradecane?
The InChIKey is YXGRPRJSZBLDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H40N4/c1-13-9-17(5,6)19-12-16(4)22-14(2)10-18(7,8)20-11-15(3)21-13/h13-16,19-22H,9-12H2,1-8H3.
What are the key properties of 2,5,5,7,9,12,12,14-octamethyl-1,4,8,11-tetrazacyclotetradecane?
2,5,5,7,9,12,12,14-octamethyl-1,4,8,11-tetrazacyclotetradecane has a molecular weight of 312.55 g/mol, XLogP of 2.25, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5,7,9,12,12,14-octamethyl-1,4,8,11-tetrazacyclotetradecane is sourced from PubChem (CID 6396265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).