1,4,7-trimethyl-10-[2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)ethyl]-1,4,7,10-tetrazacyclododecane

C24H54N8 — CID 21130153

IUPAC1,4,7-trimethyl-10-[2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)ethyl]-1,4,7,10-tetrazacyclododecane
SMILESCN1CCN(C)CCN(CCN2CCN(C)CCN(C)CCN(C)CC2)CCN(C)CC1
InChIInChI=1S/C24H54N8/c1-25-7-11-27(3)15-19-31(20-16-28(4)12-8-25)23-24-32-21-17-29(5)13-9-26(2)10-14-30(6)18-22-32/h7-24H2,1-6H3
InChIKeyKVCIZSWQQBBGPP-UHFFFAOYSA-N
MW454.75 g/mol
LogP-0.79
Rot. Bonds3

About 1,4,7-trimethyl-10-[2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)ethyl]-1,4,7,10-tetrazacyclododecane

1,4,7-trimethyl-10-[2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)ethyl]-1,4,7,10-tetrazacyclododecane (PubChem CID 21130153) has the molecular formula C24H54N8 and a molecular weight of 454.75 g/mol. Its IUPAC name is 1,4,7-trimethyl-10-[2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)ethyl]-1,4,7,10-tetrazacyclododecane.

Molecular Properties

Compound Name1,4,7-trimethyl-10-[2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)ethyl]-1,4,7,10-tetrazacyclododecane
PubChem CID21130153
Molecular FormulaC24H54N8
Molecular Weight454.75 g/mol
Exact Mass454.45
IUPAC Name1,4,7-trimethyl-10-[2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)ethyl]-1,4,7,10-tetrazacyclododecane
SMILESCN1CCN(C)CCN(CCN2CCN(C)CCN(C)CCN(C)CC2)CCN(C)CC1
InChIInChI=1S/C24H54N8/c1-25-7-11-27(3)15-19-31(20-16-28(4)12-8-25)23-24-32-21-17-29(5)13-9-26(2)10-14-30(6)18-22-32/h7-24H2,1-6H3
InChIKeyKVCIZSWQQBBGPP-UHFFFAOYSA-N
XLogP-0.79
TPSA25.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.75
LogP ≤ 5-0.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1,4,7-trimethyl-10-[2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)ethyl]-1,4,7,10-tetrazacyclododecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,4,7-trimethyl-10-[2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)ethyl]-1,4,7,10-tetrazacyclododecane?
The IUPAC name of 1,4,7-trimethyl-10-[2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)ethyl]-1,4,7,10-tetrazacyclododecane (CID 21130153) is 1,4,7-trimethyl-10-[2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)ethyl]-1,4,7,10-tetrazacyclododecane.
What is the SMILES notation for 1,4,7-trimethyl-10-[2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)ethyl]-1,4,7,10-tetrazacyclododecane?
The canonical SMILES for 1,4,7-trimethyl-10-[2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)ethyl]-1,4,7,10-tetrazacyclododecane is CN1CCN(C)CCN(CCN2CCN(C)CCN(C)CCN(C)CC2)CCN(C)CC1.
What is the InChIKey of 1,4,7-trimethyl-10-[2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)ethyl]-1,4,7,10-tetrazacyclododecane?
The InChIKey is KVCIZSWQQBBGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H54N8/c1-25-7-11-27(3)15-19-31(20-16-28(4)12-8-25)23-24-32-21-17-29(5)13-9-26(2)10-14-30(6)18-22-32/h7-24H2,1-6H3.
What are the key properties of 1,4,7-trimethyl-10-[2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)ethyl]-1,4,7,10-tetrazacyclododecane?
1,4,7-trimethyl-10-[2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)ethyl]-1,4,7,10-tetrazacyclododecane has a molecular weight of 454.75 g/mol, XLogP of -0.79, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7-trimethyl-10-[2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)ethyl]-1,4,7,10-tetrazacyclododecane is sourced from PubChem (CID 21130153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).