trisodium;heptan-1-amine;3-methyl-6-pyridin-2-yl-1,2,4,5-tetrazine;3-methyl-6-pyrimidin-2-yl-1,2,4,5-tetrazine;3-methyl-1,2,4,5-tetrazine;6-methyl-1,2,4,5-tetrazine-3-carboxamide;4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzamide;3-(6-methyl-1,2,4,5-tetrazin-3-yl)benzene-5-ide-1-sulfonate;4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzenesulfonate;sulfur trioxide

C57H61N34Na3O11S3 — CID 162024258

About trisodium;heptan-1-amine;3-methyl-6-pyridin-2-yl-1,2,4,5-tetrazine;3-methyl-6-pyrimidin-2-yl-1,2,4,5-tetrazine;3-methyl-1,2,4,5-tetrazine;6-methyl-1,2,4,5-tetrazine-3-carboxamide;4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzamide;3-(6-methyl-1,2,4,5-tetrazin-3-yl)benzene-5-ide-1-sulfonate;4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzenesulfonate;sulfur trioxide

trisodium;heptan-1-amine;3-methyl-6-pyridin-2-yl-1,2,4,5-tetrazine;3-methyl-6-pyrimidin-2-yl-1,2,4,5-tetrazine;3-methyl-1,2,4,5-tetrazine;6-methyl-1,2,4,5-tetrazine-3-carboxamide;4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzamide;3-(6-methyl-1,2,4,5-tetrazin-3-yl)benzene-5-ide-1-sulfonate;4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzenesulfonate;sulfur trioxide (PubChem CID 162024258) has the molecular formula C57H61N34Na3O11S3 and a molecular weight of 1563.51 g/mol. Its IUPAC name is trisodium;heptan-1-amine;3-methyl-6-pyridin-2-yl-1,2,4,5-tetrazine;3-methyl-6-pyrimidin-2-yl-1,2,4,5-tetrazine;3-methyl-1,2,4,5-tetrazine;6-methyl-1,2,4,5-tetrazine-3-carboxamide;4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzamide;3-(6-methyl-1,2,4,5-tetrazin-3-yl)benzene-5-ide-1-sulfonate;4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzenesulfonate;sulfur trioxide.

Molecular Properties

• Compound Name: trisodium;heptan-1-amine;3-methyl-6-pyridin-2-yl-1,2,4,5-tetrazine;3-methyl-6-pyrimidin-2-yl-1,2,4,5-tetrazine;3-methyl-1,2,4,5-tetrazine;6-methyl-1,2,4,5-tetrazine-3-carboxamide;4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzamide;3-(6-methyl-1,2,4,5-tetrazin-3-yl)benzene-5-ide-1-sulfonate;4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzenesulfonate;sulfur trioxide
• PubChem CID: 162024258
• Molecular Formula: C57H61N34Na3O11S3
• Molecular Weight: 1563.51 g/mol
• Exact Mass: 1562.41
• IUPAC Name: trisodium;heptan-1-amine;3-methyl-6-pyridin-2-yl-1,2,4,5-tetrazine;3-methyl-6-pyrimidin-2-yl-1,2,4,5-tetrazine;3-methyl-1,2,4,5-tetrazine;6-methyl-1,2,4,5-tetrazine-3-carboxamide;4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzamide;3-(6-methyl-1,2,4,5-tetrazin-3-yl)benzene-5-ide-1-sulfonate;4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzenesulfonate;sulfur trioxide
• SMILES: CCCCCCCN.Cc1nnc(-c2c[c-]cc(S(=O)(=O)[O-])c2)nn1.Cc1nnc(-c2ccc(C(N)=O)cc2)nn1.Cc1nnc(-c2ccc(S(=O)(=O)[O-])cc2)nn1.Cc1nnc(-c2ccccn2)nn1.Cc1nnc(-c2ncccn2)nn1.Cc1nnc(C(N)=O)nn1.Cc1nncnn1.O=S(=O)=O.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C10H9N5O.C9H8N4O3S.C9H7N4O3S.C8H7N5.C7H6N6.C7H17N.C4H5N5O.C3H4N4.3Na.O3S/c1-6-12-14-10(15-13-6)8-4-2-7(3-5-8)9(11)16;1-6-10-12-9(13-11-6)7-2-4-8(5-3-7)17(14,15)16;1-6-10-12-9(13-11-6)7-3-2-4-8(5-7)17(14,15)16;1-6-10-12-8(13-11-6)7-4-2-3-5-9-7;1-5-10-12-7(13-11-5)6-8-3-2-4-9-6;1-2-3-4-5-6-7-8;1-2-6-8-4(3(5)10)9-7-2;1-3-6-4-2-5-7-3;;;;1-4(2)3/h2-5H,1H3,(H2,11,16);2-5H,1H3,(H,14,15,16);3-5H,1H3,(H,14,15,16);2-5H,1H3;2-4H,1H3;2-8H2,1H3;1H3,(H2,5,10);2H,1H3;;;;/q;;-1;;;;;;3*+1;/p-2
• InChIKey: KQNDCZBRSMQEFS-UHFFFAOYSA-L
• XLogP: -8.73
• TPSA: 677.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 43
• Rotatable Bonds: 14
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1563.51
LogP ≤ 5	-8.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trisodium;heptan-1-amine;3-methyl-6-pyridin-2-yl-1,2,4,5-tetrazine;3-methyl-6-pyrimidin-2-yl-1,2,4,5-tetrazine;3-methyl-1,2,4,5-tetrazine;6-methyl-1,2,4,5-tetrazine-3-carboxamide;4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzamide;3-(6-methyl-1,2,4,5-tetrazin-3-yl)benzene-5-ide-1-sulfonate;4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzenesulfonate;sulfur trioxide?

The IUPAC name of trisodium;heptan-1-amine;3-methyl-6-pyridin-2-yl-1,2,4,5-tetrazine;3-methyl-6-pyrimidin-2-yl-1,2,4,5-tetrazine;3-methyl-1,2,4,5-tetrazine;6-methyl-1,2,4,5-tetrazine-3-carboxamide;4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzamide;3-(6-methyl-1,2,4,5-tetrazin-3-yl)benzene-5-ide-1-sulfonate;4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzenesulfonate;sulfur trioxide (CID 162024258) is trisodium;heptan-1-amine;3-methyl-6-pyridin-2-yl-1,2,4,5-tetrazine;3-methyl-6-pyrimidin-2-yl-1,2,4,5-tetrazine;3-methyl-1,2,4,5-tetrazine;6-methyl-1,2,4,5-tetrazine-3-carboxamide;4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzamide;3-(6-methyl-1,2,4,5-tetrazin-3-yl)benzene-5-ide-1-sulfonate;4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzenesulfonate;sulfur trioxide.

What is the SMILES notation for trisodium;heptan-1-amine;3-methyl-6-pyridin-2-yl-1,2,4,5-tetrazine;3-methyl-6-pyrimidin-2-yl-1,2,4,5-tetrazine;3-methyl-1,2,4,5-tetrazine;6-methyl-1,2,4,5-tetrazine-3-carboxamide;4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzamide;3-(6-methyl-1,2,4,5-tetrazin-3-yl)benzene-5-ide-1-sulfonate;4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzenesulfonate;sulfur trioxide?

The canonical SMILES for trisodium;heptan-1-amine;3-methyl-6-pyridin-2-yl-1,2,4,5-tetrazine;3-methyl-6-pyrimidin-2-yl-1,2,4,5-tetrazine;3-methyl-1,2,4,5-tetrazine;6-methyl-1,2,4,5-tetrazine-3-carboxamide;4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzamide;3-(6-methyl-1,2,4,5-tetrazin-3-yl)benzene-5-ide-1-sulfonate;4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzenesulfonate;sulfur trioxide is CCCCCCCN.Cc1nnc(-c2c[c-]cc(S(=O)(=O)[O-])c2)nn1.Cc1nnc(-c2ccc(C(N)=O)cc2)nn1.Cc1nnc(-c2ccc(S(=O)(=O)[O-])cc2)nn1.Cc1nnc(-c2ccccn2)nn1.Cc1nnc(-c2ncccn2)nn1.Cc1nnc(C(N)=O)nn1.Cc1nncnn1.O=S(=O)=O.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;heptan-1-amine;3-methyl-6-pyridin-2-yl-1,2,4,5-tetrazine;3-methyl-6-pyrimidin-2-yl-1,2,4,5-tetrazine;3-methyl-1,2,4,5-tetrazine;6-methyl-1,2,4,5-tetrazine-3-carboxamide;4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzamide;3-(6-methyl-1,2,4,5-tetrazin-3-yl)benzene-5-ide-1-sulfonate;4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzenesulfonate;sulfur trioxide?

The InChIKey is KQNDCZBRSMQEFS-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H9N5O.C9H8N4O3S.C9H7N4O3S.C8H7N5.C7H6N6.C7H17N.C4H5N5O.C3H4N4.3Na.O3S/c1-6-12-14-10(15-13-6)8-4-2-7(3-5-8)9(11)16;1-6-10-12-9(13-11-6)7-2-4-8(5-3-7)17(14,15)16;1-6-10-12-9(13-11-6)7-3-2-4-8(5-7)17(14,15)16;1-6-10-12-8(13-11-6)7-4-2-3-5-9-7;1-5-10-12-7(13-11-5)6-8-3-2-4-9-6;1-2-3-4-5-6-7-8;1-2-6-8-4(3(5)10)9-7-2;1-3-6-4-2-5-7-3;;;;1-4(2)3/h2-5H,1H3,(H2,11,16);2-5H,1H3,(H,14,15,16);3-5H,1H3,(H,14,15,16);2-5H,1H3;2-4H,1H3;2-8H2,1H3;1H3,(H2,5,10);2H,1H3;;;;/q;;-1;;;;;;3*+1;/p-2.

What are the key properties of trisodium;heptan-1-amine;3-methyl-6-pyridin-2-yl-1,2,4,5-tetrazine;3-methyl-6-pyrimidin-2-yl-1,2,4,5-tetrazine;3-methyl-1,2,4,5-tetrazine;6-methyl-1,2,4,5-tetrazine-3-carboxamide;4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzamide;3-(6-methyl-1,2,4,5-tetrazin-3-yl)benzene-5-ide-1-sulfonate;4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzenesulfonate;sulfur trioxide?

trisodium;heptan-1-amine;3-methyl-6-pyridin-2-yl-1,2,4,5-tetrazine;3-methyl-6-pyrimidin-2-yl-1,2,4,5-tetrazine;3-methyl-1,2,4,5-tetrazine;6-methyl-1,2,4,5-tetrazine-3-carboxamide;4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzamide;3-(6-methyl-1,2,4,5-tetrazin-3-yl)benzene-5-ide-1-sulfonate;4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzenesulfonate;sulfur trioxide has a molecular weight of 1563.51 g/mol, XLogP of -8.73, 14 rotatable bonds, 3 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;heptan-1-amine;3-methyl-6-pyridin-2-yl-1,2,4,5-tetrazine;3-methyl-6-pyrimidin-2-yl-1,2,4,5-tetrazine;3-methyl-1,2,4,5-tetrazine;6-methyl-1,2,4,5-tetrazine-3-carboxamide;4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzamide;3-(6-methyl-1,2,4,5-tetrazin-3-yl)benzene-5-ide-1-sulfonate;4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzenesulfonate;sulfur trioxide is sourced from PubChem (CID 162024258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).