1-[6-(1,4,7,10-tetrazacyclododec-1-yl)-6-bicyclo[3.1.1]hepta-1(7),2,4-trienyl]-1,4,7,10-tetrazacyclododecane

C23H42N8 — CID 23365498

IUPAC1-[6-(1,4,7,10-tetrazacyclododec-1-yl)-6-bicyclo[3.1.1]hepta-1(7),2,4-trienyl]-1,4,7,10-tetrazacyclododecane
SMILESC1=CC2=CC(=C1)C2(N1CCNCCNCCNCC1)N1CCNCCNCCNCC1
InChIInChI=1S/C23H42N8/c1-2-21-20-22(3-1)23(21,30-16-12-26-8-4-24-5-9-27-13-17-30)31-18-14-28-10-6-25-7-11-29-15-19-31/h1-3,20,24-29H,4-19H2
InChIKeyCWSXTOJAKMJJMN-UHFFFAOYSA-N
MW430.65 g/mol
LogP-1.71
Rot. Bonds2

About 1-[6-(1,4,7,10-tetrazacyclododec-1-yl)-6-bicyclo[3.1.1]hepta-1(7),2,4-trienyl]-1,4,7,10-tetrazacyclododecane

1-[6-(1,4,7,10-tetrazacyclododec-1-yl)-6-bicyclo[3.1.1]hepta-1(7),2,4-trienyl]-1,4,7,10-tetrazacyclododecane (PubChem CID 23365498) has the molecular formula C23H42N8 and a molecular weight of 430.65 g/mol. Its IUPAC name is 1-[6-(1,4,7,10-tetrazacyclododec-1-yl)-6-bicyclo[3.1.1]hepta-1(7),2,4-trienyl]-1,4,7,10-tetrazacyclododecane.

Molecular Properties

Compound Name1-[6-(1,4,7,10-tetrazacyclododec-1-yl)-6-bicyclo[3.1.1]hepta-1(7),2,4-trienyl]-1,4,7,10-tetrazacyclododecane
PubChem CID23365498
Molecular FormulaC23H42N8
Molecular Weight430.65 g/mol
Exact Mass430.35
IUPAC Name1-[6-(1,4,7,10-tetrazacyclododec-1-yl)-6-bicyclo[3.1.1]hepta-1(7),2,4-trienyl]-1,4,7,10-tetrazacyclododecane
SMILESC1=CC2=CC(=C1)C2(N1CCNCCNCCNCC1)N1CCNCCNCCNCC1
InChIInChI=1S/C23H42N8/c1-2-21-20-22(3-1)23(21,30-16-12-26-8-4-24-5-9-27-13-17-30)31-18-14-28-10-6-25-7-11-29-15-19-31/h1-3,20,24-29H,4-19H2
InChIKeyCWSXTOJAKMJJMN-UHFFFAOYSA-N
XLogP-1.71
TPSA78.66 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.65
LogP ≤ 5-1.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 1-[6-(1,4,7,10-tetrazacyclododec-1-yl)-6-bicyclo[3.1.1]hepta-1(7),2,4-trienyl]-1,4,7,10-tetrazacyclododecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(1,4,7,10-tetrazacyclododec-1-yl)-6-bicyclo[3.1.1]hepta-1(7),2,4-trienyl]-1,4,7,10-tetrazacyclododecane?
The IUPAC name of 1-[6-(1,4,7,10-tetrazacyclododec-1-yl)-6-bicyclo[3.1.1]hepta-1(7),2,4-trienyl]-1,4,7,10-tetrazacyclododecane (CID 23365498) is 1-[6-(1,4,7,10-tetrazacyclododec-1-yl)-6-bicyclo[3.1.1]hepta-1(7),2,4-trienyl]-1,4,7,10-tetrazacyclododecane.
What is the SMILES notation for 1-[6-(1,4,7,10-tetrazacyclododec-1-yl)-6-bicyclo[3.1.1]hepta-1(7),2,4-trienyl]-1,4,7,10-tetrazacyclododecane?
The canonical SMILES for 1-[6-(1,4,7,10-tetrazacyclododec-1-yl)-6-bicyclo[3.1.1]hepta-1(7),2,4-trienyl]-1,4,7,10-tetrazacyclododecane is C1=CC2=CC(=C1)C2(N1CCNCCNCCNCC1)N1CCNCCNCCNCC1.
What is the InChIKey of 1-[6-(1,4,7,10-tetrazacyclododec-1-yl)-6-bicyclo[3.1.1]hepta-1(7),2,4-trienyl]-1,4,7,10-tetrazacyclododecane?
The InChIKey is CWSXTOJAKMJJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N8/c1-2-21-20-22(3-1)23(21,30-16-12-26-8-4-24-5-9-27-13-17-30)31-18-14-28-10-6-25-7-11-29-15-19-31/h1-3,20,24-29H,4-19H2.
What are the key properties of 1-[6-(1,4,7,10-tetrazacyclododec-1-yl)-6-bicyclo[3.1.1]hepta-1(7),2,4-trienyl]-1,4,7,10-tetrazacyclododecane?
1-[6-(1,4,7,10-tetrazacyclododec-1-yl)-6-bicyclo[3.1.1]hepta-1(7),2,4-trienyl]-1,4,7,10-tetrazacyclododecane has a molecular weight of 430.65 g/mol, XLogP of -1.71, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1,4,7,10-tetrazacyclododec-1-yl)-6-bicyclo[3.1.1]hepta-1(7),2,4-trienyl]-1,4,7,10-tetrazacyclododecane is sourced from PubChem (CID 23365498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).