2,2,3,3,9,9,10,10-octamethyl-1,4,8,11-tetrazacyclotetradecane

C18H40N4 — CID 71341029

IUPAC2,2,3,3,9,9,10,10-octamethyl-1,4,8,11-tetrazacyclotetradecane
SMILESCC1(C)NCCCNC(C)(C)C(C)(C)NCCCNC1(C)C
InChIInChI=1S/C18H40N4/c1-15(2)16(3,4)20-12-10-14-22-18(7,8)17(5,6)21-13-9-11-19-15/h19-22H,9-14H2,1-8H3
InChIKeyCZFSWTPRBBSZTH-UHFFFAOYSA-N
MW312.55 g/mol
LogP2.25
Rot. Bonds

About 2,2,3,3,9,9,10,10-octamethyl-1,4,8,11-tetrazacyclotetradecane

2,2,3,3,9,9,10,10-octamethyl-1,4,8,11-tetrazacyclotetradecane (PubChem CID 71341029) has the molecular formula C18H40N4 and a molecular weight of 312.55 g/mol. Its IUPAC name is 2,2,3,3,9,9,10,10-octamethyl-1,4,8,11-tetrazacyclotetradecane.

Molecular Properties

Compound Name2,2,3,3,9,9,10,10-octamethyl-1,4,8,11-tetrazacyclotetradecane
PubChem CID71341029
Molecular FormulaC18H40N4
Molecular Weight312.55 g/mol
Exact Mass312.33
IUPAC Name2,2,3,3,9,9,10,10-octamethyl-1,4,8,11-tetrazacyclotetradecane
SMILESCC1(C)NCCCNC(C)(C)C(C)(C)NCCCNC1(C)C
InChIInChI=1S/C18H40N4/c1-15(2)16(3,4)20-12-10-14-22-18(7,8)17(5,6)21-13-9-11-19-15/h19-22H,9-14H2,1-8H3
InChIKeyCZFSWTPRBBSZTH-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 2,2,3,3,9,9,10,10-octamethyl-1,4,8,11-tetrazacyclotetradecane?
The IUPAC name of 2,2,3,3,9,9,10,10-octamethyl-1,4,8,11-tetrazacyclotetradecane (CID 71341029) is 2,2,3,3,9,9,10,10-octamethyl-1,4,8,11-tetrazacyclotetradecane.
What is the SMILES notation for 2,2,3,3,9,9,10,10-octamethyl-1,4,8,11-tetrazacyclotetradecane?
The canonical SMILES for 2,2,3,3,9,9,10,10-octamethyl-1,4,8,11-tetrazacyclotetradecane is CC1(C)NCCCNC(C)(C)C(C)(C)NCCCNC1(C)C.
What is the InChIKey of 2,2,3,3,9,9,10,10-octamethyl-1,4,8,11-tetrazacyclotetradecane?
The InChIKey is CZFSWTPRBBSZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H40N4/c1-15(2)16(3,4)20-12-10-14-22-18(7,8)17(5,6)21-13-9-11-19-15/h19-22H,9-14H2,1-8H3.
What are the key properties of 2,2,3,3,9,9,10,10-octamethyl-1,4,8,11-tetrazacyclotetradecane?
2,2,3,3,9,9,10,10-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 2,2,3,3,9,9,10,10-octamethyl-1,4,8,11-tetrazacyclotetradecane is sourced from PubChem (CID 71341029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).