2-[13-bromo-3,9-bis(1,3-dicarboxypropyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]pentanedioic acid;gadolinium(3+)

C26H35BrGdN4O12+3 — CID 10219148

About 2-[13-bromo-3,9-bis(1,3-dicarboxypropyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]pentanedioic acid;gadolinium(3+)

2-[13-bromo-3,9-bis(1,3-dicarboxypropyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]pentanedioic acid;gadolinium(3+) (PubChem CID 10219148) has the molecular formula C26H35BrGdN4O12+3 and a molecular weight of 832.74 g/mol. Its IUPAC name is 2-[13-bromo-3,9-bis(1,3-dicarboxypropyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]pentanedioic acid;gadolinium(3+).

Molecular Properties

• Compound Name: 2-[13-bromo-3,9-bis(1,3-dicarboxypropyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]pentanedioic acid;gadolinium(3+)
• PubChem CID: 10219148
• Molecular Formula: C26H35BrGdN4O12+3
• Molecular Weight: 832.74 g/mol
• Exact Mass: 832.07
• IUPAC Name: 2-[13-bromo-3,9-bis(1,3-dicarboxypropyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]pentanedioic acid;gadolinium(3+)
• SMILES: O=C(O)CCC(C(=O)O)N1CCN(C(CCC(=O)O)C(=O)O)Cc2cc(Br)cc(n2)CN(C(CCC(=O)O)C(=O)O)CC1.[Gd+3]
• InChI: InChI=1S/C26H35BrN4O12.Gd/c27-15-11-16-13-30(19(25(40)41)2-5-22(34)35)9-7-29(18(24(38)39)1-4-21(32)33)8-10-31(14-17(12-15)28-16)20(26(42)43)3-6-23(36)37;/h11-12,18-20H,1-10,13-14H2,(H,32,33)(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43);/q;+3
• InChIKey: VIZIYSDHWCXHBW-UHFFFAOYSA-N
• XLogP: 0.72
• TPSA: 246.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.74
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[13-bromo-3,9-bis(1,3-dicarboxypropyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]pentanedioic acid;gadolinium(3+)?

The IUPAC name of 2-[13-bromo-3,9-bis(1,3-dicarboxypropyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]pentanedioic acid;gadolinium(3+) (CID 10219148) is 2-[13-bromo-3,9-bis(1,3-dicarboxypropyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]pentanedioic acid;gadolinium(3+).

What is the SMILES notation for 2-[13-bromo-3,9-bis(1,3-dicarboxypropyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]pentanedioic acid;gadolinium(3+)?

The canonical SMILES for 2-[13-bromo-3,9-bis(1,3-dicarboxypropyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]pentanedioic acid;gadolinium(3+) is O=C(O)CCC(C(=O)O)N1CCN(C(CCC(=O)O)C(=O)O)Cc2cc(Br)cc(n2)CN(C(CCC(=O)O)C(=O)O)CC1.[Gd+3].

What is the InChIKey of 2-[13-bromo-3,9-bis(1,3-dicarboxypropyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]pentanedioic acid;gadolinium(3+)?

The InChIKey is VIZIYSDHWCXHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35BrN4O12.Gd/c27-15-11-16-13-30(19(25(40)41)2-5-22(34)35)9-7-29(18(24(38)39)1-4-21(32)33)8-10-31(14-17(12-15)28-16)20(26(42)43)3-6-23(36)37;/h11-12,18-20H,1-10,13-14H2,(H,32,33)(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43);/q;+3.

What are the key properties of 2-[13-bromo-3,9-bis(1,3-dicarboxypropyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]pentanedioic acid;gadolinium(3+)?

2-[13-bromo-3,9-bis(1,3-dicarboxypropyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]pentanedioic acid;gadolinium(3+) has a molecular weight of 832.74 g/mol, XLogP of 0.72, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[13-bromo-3,9-bis(1,3-dicarboxypropyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]pentanedioic acid;gadolinium(3+) is sourced from PubChem (CID 10219148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).