1,4,7,10-tetrakis(pyrazin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane

C28H36N12 — CID 118536913

IUPAC1,4,7,10-tetrakis(pyrazin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane
SMILESc1cnc(CN2CCN(Cc3cnccn3)CCN(Cc3cnccn3)CCN(Cc3cnccn3)CC2)cn1
InChIInChI=1S/C28H36N12/c1-5-33-25(17-29-1)21-37-9-11-38(22-26-18-30-2-6-34-26)13-15-40(24-28-20-32-4-8-36-28)16-14-39(12-10-37)23-27-19-31-3-7-35-27/h1-8,17-20H,9-16,21-24H2
InChIKeyNXARDOPDLLTNAA-UHFFFAOYSA-N
MW540.68 g/mol
LogP1.17
Rot. Bonds8

About 1,4,7,10-tetrakis(pyrazin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane

1,4,7,10-tetrakis(pyrazin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane (PubChem CID 118536913) has the molecular formula C28H36N12 and a molecular weight of 540.68 g/mol. Its IUPAC name is 1,4,7,10-tetrakis(pyrazin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane.

Molecular Properties

Compound Name1,4,7,10-tetrakis(pyrazin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane
PubChem CID118536913
Molecular FormulaC28H36N12
Molecular Weight540.68 g/mol
Exact Mass540.32
IUPAC Name1,4,7,10-tetrakis(pyrazin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane
SMILESc1cnc(CN2CCN(Cc3cnccn3)CCN(Cc3cnccn3)CCN(Cc3cnccn3)CC2)cn1
InChIInChI=1S/C28H36N12/c1-5-33-25(17-29-1)21-37-9-11-38(22-26-18-30-2-6-34-26)13-15-40(24-28-20-32-4-8-36-28)16-14-39(12-10-37)23-27-19-31-3-7-35-27/h1-8,17-20H,9-16,21-24H2
InChIKeyNXARDOPDLLTNAA-UHFFFAOYSA-N
XLogP1.17
TPSA116.08 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.68
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

N,N,N',N'-tetrakis(pyrazin-2-ylmethyl)ethane-1,2-diamine
CID 58225637
1-(Pyrazin-2-yl)-N,N-bis[(pyrazin-2-yl)methyl]methanamine
CID 71358186
trans-(1R,2R)-1-N,1-N,2-N,2-N-tetrakis(pyrazin-2-ylmethyl)cyclohexane-1,2-diamine
CID 91256480
N1,N1,N3,N3-tetrakis((pyrazin-2-yl)methyl)propane-1,3-diamine
CID 71362661
trans-(1S,2S)-1-N,1-N,2-N,2-N-tetrakis(pyrazin-2-ylmethyl)cyclohexane-1,2-diamine
CID 101219199
Bis(cyanato-kappaN)tetrakis(2,6-dimethylpyrazine-kappaN^4^)nickel(II)
CID 139084189
CID 139130385
CID 139130385
N-methyl-N,N',N'-tris(pyrazin-2-ylmethyl)ethane-1,2-diamine
CID 58225632
1,1-di(pyrazin-2-yl)-N,N-bis(pyrazin-2-ylmethyl)methanamine
CID 58225634
2-Methylpyrazine;pyrazine
CID 66589511
2,3-Dimethylpyrazine;2,3,5,6-tetramethylpyrazine;2,3,5-trimethylpyrazine
CID 157727455
CID 158247591
CID 158247591

Frequently Asked Questions

What is the IUPAC name of 1,4,7,10-tetrakis(pyrazin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane?
The IUPAC name of 1,4,7,10-tetrakis(pyrazin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane (CID 118536913) is 1,4,7,10-tetrakis(pyrazin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane.
What is the SMILES notation for 1,4,7,10-tetrakis(pyrazin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane?
The canonical SMILES for 1,4,7,10-tetrakis(pyrazin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane is c1cnc(CN2CCN(Cc3cnccn3)CCN(Cc3cnccn3)CCN(Cc3cnccn3)CC2)cn1.
What is the InChIKey of 1,4,7,10-tetrakis(pyrazin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane?
The InChIKey is NXARDOPDLLTNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N12/c1-5-33-25(17-29-1)21-37-9-11-38(22-26-18-30-2-6-34-26)13-15-40(24-28-20-32-4-8-36-28)16-14-39(12-10-37)23-27-19-31-3-7-35-27/h1-8,17-20H,9-16,21-24H2.
What are the key properties of 1,4,7,10-tetrakis(pyrazin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane?
1,4,7,10-tetrakis(pyrazin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane has a molecular weight of 540.68 g/mol, XLogP of 1.17, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,10-tetrakis(pyrazin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane is sourced from PubChem (CID 118536913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).