3-N,6-N-bis(5-methylhexan-2-yl)-1,2,4,5-tetrazine-3,6-diamine

C16H32N6 — CID 171819438

IUPAC3-N,6-N-bis(5-methylhexan-2-yl)-1,2,4,5-tetrazine-3,6-diamine
SMILESCC(C)CCC(C)Nc1nnc(NC(C)CCC(C)C)nn1
InChIInChI=1S/C16H32N6/c1-11(2)7-9-13(5)17-15-19-21-16(22-20-15)18-14(6)10-8-12(3)4/h11-14H,7-10H2,1-6H3,(H,17,19,20)(H,18,21,22)
InChIKeyUTSKECGXHANRKE-UHFFFAOYSA-N
MW308.47 g/mol
LogP3.74
Rot. Bonds10

About 3-N,6-N-bis(5-methylhexan-2-yl)-1,2,4,5-tetrazine-3,6-diamine

3-N,6-N-bis(5-methylhexan-2-yl)-1,2,4,5-tetrazine-3,6-diamine (PubChem CID 171819438) has the molecular formula C16H32N6 and a molecular weight of 308.47 g/mol. Its IUPAC name is 3-N,6-N-bis(5-methylhexan-2-yl)-1,2,4,5-tetrazine-3,6-diamine.

Molecular Properties

Compound Name3-N,6-N-bis(5-methylhexan-2-yl)-1,2,4,5-tetrazine-3,6-diamine
PubChem CID171819438
Molecular FormulaC16H32N6
Molecular Weight308.47 g/mol
Exact Mass308.27
IUPAC Name3-N,6-N-bis(5-methylhexan-2-yl)-1,2,4,5-tetrazine-3,6-diamine
SMILESCC(C)CCC(C)Nc1nnc(NC(C)CCC(C)C)nn1
InChIInChI=1S/C16H32N6/c1-11(2)7-9-13(5)17-15-19-21-16(22-20-15)18-14(6)10-8-12(3)4/h11-14H,7-10H2,1-6H3,(H,17,19,20)(H,18,21,22)
InChIKeyUTSKECGXHANRKE-UHFFFAOYSA-N
XLogP3.74
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,6-Di(heptylamino)-1,2,4,5-tetrazine
CID 134824144
3-N,6-N-dihexyl-1,2,4,5-tetrazine-3,6-diamine
CID 10612793
3-N,6-N-bis(4-methylpentan-2-yl)-1,2,4,5-tetrazine-3,6-diamine
CID 171819651

Frequently Asked Questions

What is the IUPAC name of 3-N,6-N-bis(5-methylhexan-2-yl)-1,2,4,5-tetrazine-3,6-diamine?
The IUPAC name of 3-N,6-N-bis(5-methylhexan-2-yl)-1,2,4,5-tetrazine-3,6-diamine (CID 171819438) is 3-N,6-N-bis(5-methylhexan-2-yl)-1,2,4,5-tetrazine-3,6-diamine.
What is the SMILES notation for 3-N,6-N-bis(5-methylhexan-2-yl)-1,2,4,5-tetrazine-3,6-diamine?
The canonical SMILES for 3-N,6-N-bis(5-methylhexan-2-yl)-1,2,4,5-tetrazine-3,6-diamine is CC(C)CCC(C)Nc1nnc(NC(C)CCC(C)C)nn1.
What is the InChIKey of 3-N,6-N-bis(5-methylhexan-2-yl)-1,2,4,5-tetrazine-3,6-diamine?
The InChIKey is UTSKECGXHANRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N6/c1-11(2)7-9-13(5)17-15-19-21-16(22-20-15)18-14(6)10-8-12(3)4/h11-14H,7-10H2,1-6H3,(H,17,19,20)(H,18,21,22).
What are the key properties of 3-N,6-N-bis(5-methylhexan-2-yl)-1,2,4,5-tetrazine-3,6-diamine?
3-N,6-N-bis(5-methylhexan-2-yl)-1,2,4,5-tetrazine-3,6-diamine has a molecular weight of 308.47 g/mol, XLogP of 3.74, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,6-N-bis(5-methylhexan-2-yl)-1,2,4,5-tetrazine-3,6-diamine is sourced from PubChem (CID 171819438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).