2-[9-(1-carboxy-3-isothiocyanatopropyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-isothiocyanatobutanoic acid;manganese

C22H30MnN6O4S2 — CID 153454650

About 2-[9-(1-carboxy-3-isothiocyanatopropyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-isothiocyanatobutanoic acid;manganese

2-[9-(1-carboxy-3-isothiocyanatopropyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-isothiocyanatobutanoic acid;manganese (PubChem CID 153454650) has the molecular formula C22H30MnN6O4S2 and a molecular weight of 561.59 g/mol. Its IUPAC name is 2-[9-(1-carboxy-3-isothiocyanatopropyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-isothiocyanatobutanoic acid;manganese.

Molecular Properties

• Compound Name: 2-[9-(1-carboxy-3-isothiocyanatopropyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-isothiocyanatobutanoic acid;manganese
• PubChem CID: 153454650
• Molecular Formula: C22H30MnN6O4S2
• Molecular Weight: 561.59 g/mol
• Exact Mass: 561.12
• IUPAC Name: 2-[9-(1-carboxy-3-isothiocyanatopropyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-isothiocyanatobutanoic acid;manganese
• SMILES: CN1CCN(C(CCN=C=S)C(=O)O)Cc2cccc(n2)CN(C(CCN=C=S)C(=O)O)CC1.[Mn]
• InChI: InChI=1S/C22H30N6O4S2.Mn/c1-26-9-11-27(19(21(29)30)5-7-23-15-33)13-17-3-2-4-18(25-17)14-28(12-10-26)20(22(31)32)6-8-24-16-34;/h2-4,19-20H,5-14H2,1H3,(H,29,30)(H,31,32)
• InChIKey: WHTDUIQZTZJHKQ-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 121.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.59
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[9-(1-carboxy-3-isothiocyanatopropyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-isothiocyanatobutanoic acid;manganese?

The IUPAC name of 2-[9-(1-carboxy-3-isothiocyanatopropyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-isothiocyanatobutanoic acid;manganese (CID 153454650) is 2-[9-(1-carboxy-3-isothiocyanatopropyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-isothiocyanatobutanoic acid;manganese.

What is the SMILES notation for 2-[9-(1-carboxy-3-isothiocyanatopropyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-isothiocyanatobutanoic acid;manganese?

The canonical SMILES for 2-[9-(1-carboxy-3-isothiocyanatopropyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-isothiocyanatobutanoic acid;manganese is CN1CCN(C(CCN=C=S)C(=O)O)Cc2cccc(n2)CN(C(CCN=C=S)C(=O)O)CC1.[Mn].

What is the InChIKey of 2-[9-(1-carboxy-3-isothiocyanatopropyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-isothiocyanatobutanoic acid;manganese?

The InChIKey is WHTDUIQZTZJHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O4S2.Mn/c1-26-9-11-27(19(21(29)30)5-7-23-15-33)13-17-3-2-4-18(25-17)14-28(12-10-26)20(22(31)32)6-8-24-16-34;/h2-4,19-20H,5-14H2,1H3,(H,29,30)(H,31,32);.

What are the key properties of 2-[9-(1-carboxy-3-isothiocyanatopropyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-isothiocyanatobutanoic acid;manganese?

2-[9-(1-carboxy-3-isothiocyanatopropyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-isothiocyanatobutanoic acid;manganese has a molecular weight of 561.59 g/mol, XLogP of 1.52, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-(1-carboxy-3-isothiocyanatopropyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-isothiocyanatobutanoic acid;manganese is sourced from PubChem (CID 153454650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).