3-N,6-N-diheptyl-1,2,4,5-tetrazine-3,6-diamine

C16H32N6 — CID 134824144

IUPAC3-N,6-N-diheptyl-1,2,4,5-tetrazine-3,6-diamine
SMILESCCCCCCCNc1nnc(NCCCCCCC)nn1
InChIInChI=1S/C16H32N6/c1-3-5-7-9-11-13-17-15-19-21-16(22-20-15)18-14-12-10-8-6-4-2/h3-14H2,1-2H3,(H,17,19,20)(H,18,21,22)
InChIKeyZQFXHGJPELQGMP-UHFFFAOYSA-N
MW308.47 g/mol
LogP4.03
Rot. Bonds14

About 3-N,6-N-diheptyl-1,2,4,5-tetrazine-3,6-diamine

3-N,6-N-diheptyl-1,2,4,5-tetrazine-3,6-diamine (PubChem CID 134824144) has the molecular formula C16H32N6 and a molecular weight of 308.47 g/mol. Its IUPAC name is 3-N,6-N-diheptyl-1,2,4,5-tetrazine-3,6-diamine.

Molecular Properties

Compound Name3-N,6-N-diheptyl-1,2,4,5-tetrazine-3,6-diamine
PubChem CID134824144
Molecular FormulaC16H32N6
Molecular Weight308.47 g/mol
Exact Mass308.27
IUPAC Name3-N,6-N-diheptyl-1,2,4,5-tetrazine-3,6-diamine
SMILESCCCCCCCNc1nnc(NCCCCCCC)nn1
InChIInChI=1S/C16H32N6/c1-3-5-7-9-11-13-17-15-19-21-16(22-20-15)18-14-12-10-8-6-4-2/h3-14H2,1-2H3,(H,17,19,20)(H,18,21,22)
InChIKeyZQFXHGJPELQGMP-UHFFFAOYSA-N
XLogP4.03
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N,6-N-diheptyl-1,2,4,5-tetrazine-3,6-diamine?
The IUPAC name of 3-N,6-N-diheptyl-1,2,4,5-tetrazine-3,6-diamine (CID 134824144) is 3-N,6-N-diheptyl-1,2,4,5-tetrazine-3,6-diamine.
What is the SMILES notation for 3-N,6-N-diheptyl-1,2,4,5-tetrazine-3,6-diamine?
The canonical SMILES for 3-N,6-N-diheptyl-1,2,4,5-tetrazine-3,6-diamine is CCCCCCCNc1nnc(NCCCCCCC)nn1.
What is the InChIKey of 3-N,6-N-diheptyl-1,2,4,5-tetrazine-3,6-diamine?
The InChIKey is ZQFXHGJPELQGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N6/c1-3-5-7-9-11-13-17-15-19-21-16(22-20-15)18-14-12-10-8-6-4-2/h3-14H2,1-2H3,(H,17,19,20)(H,18,21,22).
What are the key properties of 3-N,6-N-diheptyl-1,2,4,5-tetrazine-3,6-diamine?
3-N,6-N-diheptyl-1,2,4,5-tetrazine-3,6-diamine has a molecular weight of 308.47 g/mol, XLogP of 4.03, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,6-N-diheptyl-1,2,4,5-tetrazine-3,6-diamine is sourced from PubChem (CID 134824144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).