(2S,7R,9R,14R)-2,5,5,7,9,12,12,14-octamethyl-1,4,8,11-tetrazacyclotetradecane

C18H40N4 — CID 139079648

IUPAC(2S,7R,9R,14R)-2,5,5,7,9,12,12,14-octamethyl-1,4,8,11-tetrazacyclotetradecane
SMILESC[C@@H]1CNC(C)(C)C[C@@H](C)N[C@@H](C)CNC(C)(C)C[C@@H](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/t13-,14-,15-,16+/m1/s1
InChIKeyYXGRPRJSZBLDJA-FPCVCCKLSA-N
MW312.55 g/mol
LogP2.25
Rot. Bonds

About (2S,7R,9R,14R)-2,5,5,7,9,12,12,14-octamethyl-1,4,8,11-tetrazacyclotetradecane

(2S,7R,9R,14R)-2,5,5,7,9,12,12,14-octamethyl-1,4,8,11-tetrazacyclotetradecane (PubChem CID 139079648) has the molecular formula C18H40N4 and a molecular weight of 312.55 g/mol. Its IUPAC name is (2S,7R,9R,14R)-2,5,5,7,9,12,12,14-octamethyl-1,4,8,11-tetrazacyclotetradecane.

Molecular Properties

Compound Name(2S,7R,9R,14R)-2,5,5,7,9,12,12,14-octamethyl-1,4,8,11-tetrazacyclotetradecane
PubChem CID139079648
Molecular FormulaC18H40N4
Molecular Weight312.55 g/mol
Exact Mass312.33
IUPAC Name(2S,7R,9R,14R)-2,5,5,7,9,12,12,14-octamethyl-1,4,8,11-tetrazacyclotetradecane
SMILESC[C@@H]1CNC(C)(C)C[C@@H](C)N[C@@H](C)CNC(C)(C)C[C@@H](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/t13-,14-,15-,16+/m1/s1
InChIKeyYXGRPRJSZBLDJA-FPCVCCKLSA-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

Analyze (2S,7R,9R,14R)-2,5,5,7,9,12,12,14-octamethyl-1,4,8,11-tetrazacyclotetradecane with MolForge

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Related Compounds

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cobalt(3+);5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane;dihydrate
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2,2-dimethyl-4-propan-2-ylpyrrolidine
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CID 42303684

Frequently Asked Questions

What is the IUPAC name of (2S,7R,9R,14R)-2,5,5,7,9,12,12,14-octamethyl-1,4,8,11-tetrazacyclotetradecane?
The IUPAC name of (2S,7R,9R,14R)-2,5,5,7,9,12,12,14-octamethyl-1,4,8,11-tetrazacyclotetradecane (CID 139079648) is (2S,7R,9R,14R)-2,5,5,7,9,12,12,14-octamethyl-1,4,8,11-tetrazacyclotetradecane.
What is the SMILES notation for (2S,7R,9R,14R)-2,5,5,7,9,12,12,14-octamethyl-1,4,8,11-tetrazacyclotetradecane?
The canonical SMILES for (2S,7R,9R,14R)-2,5,5,7,9,12,12,14-octamethyl-1,4,8,11-tetrazacyclotetradecane is C[C@@H]1CNC(C)(C)C[C@@H](C)N[C@@H](C)CNC(C)(C)C[C@@H](C)N1.
What is the InChIKey of (2S,7R,9R,14R)-2,5,5,7,9,12,12,14-octamethyl-1,4,8,11-tetrazacyclotetradecane?
The InChIKey is YXGRPRJSZBLDJA-FPCVCCKLSA-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/t13-,14-,15-,16+/m1/s1.
What are the key properties of (2S,7R,9R,14R)-2,5,5,7,9,12,12,14-octamethyl-1,4,8,11-tetrazacyclotetradecane?
(2S,7R,9R,14R)-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 (2S,7R,9R,14R)-2,5,5,7,9,12,12,14-octamethyl-1,4,8,11-tetrazacyclotetradecane is sourced from PubChem (CID 139079648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).