(3E)-4-[(1E)-cyclododecen-1-yl]-1,2,3-triazacyclododec-3-ene

C21H39N3 — CID 90007355

IUPAC(3E)-4-[(1E)-cyclododecen-1-yl]-1,2,3-triazacyclododec-3-ene
SMILESC1=C(C2=N\NNCCCCCCCC/2)\CCCCCCCCCC/1
InChIInChI=1S/C21H39N3/c1-2-4-8-12-16-20(17-13-9-5-3-1)21-18-14-10-6-7-11-15-19-22-24-23-21/h16,22,24H,1-15,17-19H2/b20-16+,23-21-
InChIKeyQEQPMEHPLFYJPD-MVINRXBHSA-N
MW333.56 g/mol
LogP6.02
Rot. Bonds1

About (3E)-4-[(1E)-cyclododecen-1-yl]-1,2,3-triazacyclododec-3-ene

(3E)-4-[(1E)-cyclododecen-1-yl]-1,2,3-triazacyclododec-3-ene (PubChem CID 90007355) has the molecular formula C21H39N3 and a molecular weight of 333.56 g/mol. Its IUPAC name is (3E)-4-[(1E)-cyclododecen-1-yl]-1,2,3-triazacyclododec-3-ene.

Molecular Properties

Compound Name(3E)-4-[(1E)-cyclododecen-1-yl]-1,2,3-triazacyclododec-3-ene
PubChem CID90007355
Molecular FormulaC21H39N3
Molecular Weight333.56 g/mol
Exact Mass333.31
IUPAC Name(3E)-4-[(1E)-cyclododecen-1-yl]-1,2,3-triazacyclododec-3-ene
SMILESC1=C(C2=N\NNCCCCCCCC/2)\CCCCCCCCCC/1
InChIInChI=1S/C21H39N3/c1-2-4-8-12-16-20(17-13-9-5-3-1)21-18-14-10-6-7-11-15-19-22-24-23-21/h16,22,24H,1-15,17-19H2/b20-16+,23-21-
InChIKeyQEQPMEHPLFYJPD-MVINRXBHSA-N
XLogP6.02
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.56
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3E)-4-[(1E)-cyclododecen-1-yl]-1,2,3-triazacyclododec-3-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E)-4-[(1E)-cyclododecen-1-yl]-1,2,3-triazacyclododec-3-ene?
The IUPAC name of (3E)-4-[(1E)-cyclododecen-1-yl]-1,2,3-triazacyclododec-3-ene (CID 90007355) is (3E)-4-[(1E)-cyclododecen-1-yl]-1,2,3-triazacyclododec-3-ene.
What is the SMILES notation for (3E)-4-[(1E)-cyclododecen-1-yl]-1,2,3-triazacyclododec-3-ene?
The canonical SMILES for (3E)-4-[(1E)-cyclododecen-1-yl]-1,2,3-triazacyclododec-3-ene is C1=C(C2=N\NNCCCCCCCC/2)\CCCCCCCCCC/1.
What is the InChIKey of (3E)-4-[(1E)-cyclododecen-1-yl]-1,2,3-triazacyclododec-3-ene?
The InChIKey is QEQPMEHPLFYJPD-MVINRXBHSA-N. The full InChI is InChI=1S/C21H39N3/c1-2-4-8-12-16-20(17-13-9-5-3-1)21-18-14-10-6-7-11-15-19-22-24-23-21/h16,22,24H,1-15,17-19H2/b20-16+,23-21-.
What are the key properties of (3E)-4-[(1E)-cyclododecen-1-yl]-1,2,3-triazacyclododec-3-ene?
(3E)-4-[(1E)-cyclododecen-1-yl]-1,2,3-triazacyclododec-3-ene has a molecular weight of 333.56 g/mol, XLogP of 6.02, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-[(1E)-cyclododecen-1-yl]-1,2,3-triazacyclododec-3-ene is sourced from PubChem (CID 90007355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).