2-[9-[3-[3-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]propylcarbamothioylamino]-1-carboxypropyl]-6-[3-[3-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]propylcarbamothioylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[3-[3-(carboxymethyl)-9-(2-oxopropyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]propylcarbamothioylamino]butanoic acid;manganese

C80H121Mn4N22O15S3- — CID 153454678

About 2-[9-[3-[3-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]propylcarbamothioylamino]-1-carboxypropyl]-6-[3-[3-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]propylcarbamothioylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[3-[3-(carboxymethyl)-9-(2-oxopropyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]propylcarbamothioylamino]butanoic acid;manganese

2-[9-[3-[3-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]propylcarbamothioylamino]-1-carboxypropyl]-6-[3-[3-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]propylcarbamothioylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[3-[3-(carboxymethyl)-9-(2-oxopropyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]propylcarbamothioylamino]butanoic acid;manganese (PubChem CID 153454678) has the molecular formula C80H121Mn4N22O15S3- and a molecular weight of 1946.94 g/mol. Its IUPAC name is 2-[9-[3-[3-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]propylcarbamothioylamino]-1-carboxypropyl]-6-[3-[3-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]propylcarbamothioylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[3-[3-(carboxymethyl)-9-(2-oxopropyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]propylcarbamothioylamino]butanoic acid;manganese.

Molecular Properties

• Compound Name: 2-[9-[3-[3-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]propylcarbamothioylamino]-1-carboxypropyl]-6-[3-[3-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]propylcarbamothioylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[3-[3-(carboxymethyl)-9-(2-oxopropyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]propylcarbamothioylamino]butanoic acid;manganese
• PubChem CID: 153454678
• Molecular Formula: C80H121Mn4N22O15S3-
• Molecular Weight: 1946.94 g/mol
• Exact Mass: 1945.61
• IUPAC Name: 2-[9-[3-[3-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]propylcarbamothioylamino]-1-carboxypropyl]-6-[3-[3-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]propylcarbamothioylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[3-[3-(carboxymethyl)-9-(2-oxopropyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]propylcarbamothioylamino]butanoic acid;manganese
• SMILES: [CH2-]C(=O)CN1CCN(CCCNC(=S)NCCC(C(=O)O)N2CCN(CCCNC(=S)NCCCN3CCN(CC(=O)O)Cc4cccc(n4)CN(CC(=O)O)CC3)CCN(C(CCNC(=S)NCCCN3CCN(CC(=O)O)Cc4cccc(n4)CN(CC(=O)O)CC3)C(=O)O)Cc3cccc(n3)C2)CCN(CC(=O)O)Cc2cccc(n2)C1.[Mn].[Mn].[Mn].[Mn]
• InChI: InChI=1S/C80H121N22O15S3.4Mn/c1-60(103)46-95-36-30-91(31-37-96(55-71(104)105)48-62-11-2-10-61(47-95)87-62)26-7-22-83-79(119)85-24-18-69(76(114)115)101-44-42-94(29-9-21-82-78(118)81-20-6-27-92-32-38-97(56-72(106)107)49-63-12-3-13-64(88-63)50-98(39-33-92)57-73(108)109)43-45-102(54-68-17-5-16-67(53-101)90-68)70(77(116)117)19-25-86-80(120)84-23-8-28-93-34-40-99(58-74(110)111)51-65-14-4-15-66(89-65)52-100(41-35-93)59-75(112)113;;;;/h2-5,10-17,69-70H,1,6-9,18-59H2,(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H2,81,82,118)(H2,83,85,119)(H2,84,86,120);;;;/q-1
• InChIKey: FFXPEDKYUVSUJZ-UHFFFAOYSA-N
• XLogP: -0.50
• TPSA: 440.79 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 27
• Rotatable Bonds: 38
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1946.94
LogP ≤ 5	-0.50
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[9-[3-[3-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]propylcarbamothioylamino]-1-carboxypropyl]-6-[3-[3-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]propylcarbamothioylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[3-[3-(carboxymethyl)-9-(2-oxopropyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]propylcarbamothioylamino]butanoic acid;manganese?

The IUPAC name of 2-[9-[3-[3-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]propylcarbamothioylamino]-1-carboxypropyl]-6-[3-[3-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]propylcarbamothioylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[3-[3-(carboxymethyl)-9-(2-oxopropyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]propylcarbamothioylamino]butanoic acid;manganese (CID 153454678) is 2-[9-[3-[3-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]propylcarbamothioylamino]-1-carboxypropyl]-6-[3-[3-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]propylcarbamothioylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[3-[3-(carboxymethyl)-9-(2-oxopropyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]propylcarbamothioylamino]butanoic acid;manganese.

What is the SMILES notation for 2-[9-[3-[3-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]propylcarbamothioylamino]-1-carboxypropyl]-6-[3-[3-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]propylcarbamothioylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[3-[3-(carboxymethyl)-9-(2-oxopropyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]propylcarbamothioylamino]butanoic acid;manganese?

The canonical SMILES for 2-[9-[3-[3-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]propylcarbamothioylamino]-1-carboxypropyl]-6-[3-[3-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]propylcarbamothioylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[3-[3-(carboxymethyl)-9-(2-oxopropyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]propylcarbamothioylamino]butanoic acid;manganese is [CH2-]C(=O)CN1CCN(CCCNC(=S)NCCC(C(=O)O)N2CCN(CCCNC(=S)NCCCN3CCN(CC(=O)O)Cc4cccc(n4)CN(CC(=O)O)CC3)CCN(C(CCNC(=S)NCCCN3CCN(CC(=O)O)Cc4cccc(n4)CN(CC(=O)O)CC3)C(=O)O)Cc3cccc(n3)C2)CCN(CC(=O)O)Cc2cccc(n2)C1.[Mn].[Mn].[Mn].[Mn].

What is the InChIKey of 2-[9-[3-[3-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]propylcarbamothioylamino]-1-carboxypropyl]-6-[3-[3-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]propylcarbamothioylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[3-[3-(carboxymethyl)-9-(2-oxopropyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]propylcarbamothioylamino]butanoic acid;manganese?

The InChIKey is FFXPEDKYUVSUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H121N22O15S3.4Mn/c1-60(103)46-95-36-30-91(31-37-96(55-71(104)105)48-62-11-2-10-61(47-95)87-62)26-7-22-83-79(119)85-24-18-69(76(114)115)101-44-42-94(29-9-21-82-78(118)81-20-6-27-92-32-38-97(56-72(106)107)49-63-12-3-13-64(88-63)50-98(39-33-92)57-73(108)109)43-45-102(54-68-17-5-16-67(53-101)90-68)70(77(116)117)19-25-86-80(120)84-23-8-28-93-34-40-99(58-74(110)111)51-65-14-4-15-66(89-65)52-100(41-35-93)59-75(112)113;;;;/h2-5,10-17,69-70H,1,6-9,18-59H2,(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H2,81,82,118)(H2,83,85,119)(H2,84,86,120);;;;/q-1;;;;.

What are the key properties of 2-[9-[3-[3-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]propylcarbamothioylamino]-1-carboxypropyl]-6-[3-[3-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]propylcarbamothioylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[3-[3-(carboxymethyl)-9-(2-oxopropyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]propylcarbamothioylamino]butanoic acid;manganese?

2-[9-[3-[3-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]propylcarbamothioylamino]-1-carboxypropyl]-6-[3-[3-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]propylcarbamothioylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[3-[3-(carboxymethyl)-9-(2-oxopropyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]propylcarbamothioylamino]butanoic acid;manganese has a molecular weight of 1946.94 g/mol, XLogP of -0.50, 38 rotatable bonds, 13 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[3-[3-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]propylcarbamothioylamino]-1-carboxypropyl]-6-[3-[3-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]propylcarbamothioylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[3-[3-(carboxymethyl)-9-(2-oxopropyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]propylcarbamothioylamino]butanoic acid;manganese is sourced from PubChem (CID 153454678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).