1-N,4-N-bis(3-methylphenyl)-3,6-dipropyl-1,2,4,5-tetrazine-1,4-dicarboxamide

C24H30N6O2 — CID 11305087

IUPAC1-N,4-N-bis(3-methylphenyl)-3,6-dipropyl-1,2,4,5-tetrazine-1,4-dicarboxamide
SMILESCCCC1=NN(C(=O)Nc2cccc(C)c2)C(CCC)=NN1C(=O)Nc1cccc(C)c1
InChIInChI=1S/C24H30N6O2/c1-5-9-21-27-30(24(32)26-20-14-8-12-18(4)16-20)22(10-6-2)28-29(21)23(31)25-19-13-7-11-17(3)15-19/h7-8,11-16H,5-6,9-10H2,1-4H3,(H,25,31)(H,26,32)
InChIKeyBUMIRIGTIBTCBO-UHFFFAOYSA-N
MW434.54 g/mol
LogP5.91
Rot. Bonds6

About 1-N,4-N-bis(3-methylphenyl)-3,6-dipropyl-1,2,4,5-tetrazine-1,4-dicarboxamide

1-N,4-N-bis(3-methylphenyl)-3,6-dipropyl-1,2,4,5-tetrazine-1,4-dicarboxamide (PubChem CID 11305087) has the molecular formula C24H30N6O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 1-N,4-N-bis(3-methylphenyl)-3,6-dipropyl-1,2,4,5-tetrazine-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis(3-methylphenyl)-3,6-dipropyl-1,2,4,5-tetrazine-1,4-dicarboxamide
PubChem CID11305087
Molecular FormulaC24H30N6O2
Molecular Weight434.54 g/mol
Exact Mass434.24
IUPAC Name1-N,4-N-bis(3-methylphenyl)-3,6-dipropyl-1,2,4,5-tetrazine-1,4-dicarboxamide
SMILESCCCC1=NN(C(=O)Nc2cccc(C)c2)C(CCC)=NN1C(=O)Nc1cccc(C)c1
InChIInChI=1S/C24H30N6O2/c1-5-9-21-27-30(24(32)26-20-14-8-12-18(4)16-20)22(10-6-2)28-29(21)23(31)25-19-13-7-11-17(3)15-19/h7-8,11-16H,5-6,9-10H2,1-4H3,(H,25,31)(H,26,32)
InChIKeyBUMIRIGTIBTCBO-UHFFFAOYSA-N
XLogP5.91
TPSA89.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis(3-methylphenyl)-3,6-dipropyl-1,2,4,5-tetrazine-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis(3-methylphenyl)-3,6-dipropyl-1,2,4,5-tetrazine-1,4-dicarboxamide (CID 11305087) is 1-N,4-N-bis(3-methylphenyl)-3,6-dipropyl-1,2,4,5-tetrazine-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis(3-methylphenyl)-3,6-dipropyl-1,2,4,5-tetrazine-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis(3-methylphenyl)-3,6-dipropyl-1,2,4,5-tetrazine-1,4-dicarboxamide is CCCC1=NN(C(=O)Nc2cccc(C)c2)C(CCC)=NN1C(=O)Nc1cccc(C)c1.
What is the InChIKey of 1-N,4-N-bis(3-methylphenyl)-3,6-dipropyl-1,2,4,5-tetrazine-1,4-dicarboxamide?
The InChIKey is BUMIRIGTIBTCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2/c1-5-9-21-27-30(24(32)26-20-14-8-12-18(4)16-20)22(10-6-2)28-29(21)23(31)25-19-13-7-11-17(3)15-19/h7-8,11-16H,5-6,9-10H2,1-4H3,(H,25,31)(H,26,32).
What are the key properties of 1-N,4-N-bis(3-methylphenyl)-3,6-dipropyl-1,2,4,5-tetrazine-1,4-dicarboxamide?
1-N,4-N-bis(3-methylphenyl)-3,6-dipropyl-1,2,4,5-tetrazine-1,4-dicarboxamide has a molecular weight of 434.54 g/mol, XLogP of 5.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis(3-methylphenyl)-3,6-dipropyl-1,2,4,5-tetrazine-1,4-dicarboxamide is sourced from PubChem (CID 11305087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).