trisodium;2-[4-[2-[[3-[2-[bis(carboxylatomethyl)amino]ethyl-methanidylamino]-2-oxopropyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;carbon dioxide;gadolinium(3+)

C27H41GdN7Na3O14+2 — CID 157387522

About trisodium;2-[4-[2-[[3-[2-[bis(carboxylatomethyl)amino]ethyl-methanidylamino]-2-oxopropyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;carbon dioxide;gadolinium(3+)

trisodium;2-[4-[2-[[3-[2-[bis(carboxylatomethyl)amino]ethyl-methanidylamino]-2-oxopropyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;carbon dioxide;gadolinium(3+) (PubChem CID 157387522) has the molecular formula C27H41GdN7Na3O14+2 and a molecular weight of 913.88 g/mol. Its IUPAC name is trisodium;2-[4-[2-[[3-[2-[bis(carboxylatomethyl)amino]ethyl-methanidylamino]-2-oxopropyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;carbon dioxide;gadolinium(3+).

Molecular Properties

• Compound Name: trisodium;2-[4-[2-[[3-[2-[bis(carboxylatomethyl)amino]ethyl-methanidylamino]-2-oxopropyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;carbon dioxide;gadolinium(3+)
• PubChem CID: 157387522
• Molecular Formula: C27H41GdN7Na3O14+2
• Molecular Weight: 913.88 g/mol
• Exact Mass: 914.16
• IUPAC Name: trisodium;2-[4-[2-[[3-[2-[bis(carboxylatomethyl)amino]ethyl-methanidylamino]-2-oxopropyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;carbon dioxide;gadolinium(3+)
• SMILES: O=C=O.[CH2-]N(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)CNC(=O)CN1CCN(CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)O)CC1.[Gd+3].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C26H44N7O12.CO2.Gd.3Na/c1-28(2-3-33(18-25(42)43)19-26(44)45)13-20(34)12-27-21(35)14-29-4-6-30(15-22(36)37)8-10-32(17-24(40)41)11-9-31(7-5-29)16-23(38)39;2-1-3;;;;/h1-19H2,(H,27,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45);;;;;/q-1;;+3;3*+1/p-3
• InChIKey: LWTORWIYHKDUCY-UHFFFAOYSA-K
• XLogP: -17.86
• TPSA: 294.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.88
LogP ≤ 5	-17.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trisodium;2-[4-[2-[[3-[2-[bis(carboxylatomethyl)amino]ethyl-methanidylamino]-2-oxopropyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;carbon dioxide;gadolinium(3+)?

The IUPAC name of trisodium;2-[4-[2-[[3-[2-[bis(carboxylatomethyl)amino]ethyl-methanidylamino]-2-oxopropyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;carbon dioxide;gadolinium(3+) (CID 157387522) is trisodium;2-[4-[2-[[3-[2-[bis(carboxylatomethyl)amino]ethyl-methanidylamino]-2-oxopropyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;carbon dioxide;gadolinium(3+).

What is the SMILES notation for trisodium;2-[4-[2-[[3-[2-[bis(carboxylatomethyl)amino]ethyl-methanidylamino]-2-oxopropyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;carbon dioxide;gadolinium(3+)?

The canonical SMILES for trisodium;2-[4-[2-[[3-[2-[bis(carboxylatomethyl)amino]ethyl-methanidylamino]-2-oxopropyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;carbon dioxide;gadolinium(3+) is O=C=O.[CH2-]N(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)CNC(=O)CN1CCN(CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)O)CC1.[Gd+3].[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;2-[4-[2-[[3-[2-[bis(carboxylatomethyl)amino]ethyl-methanidylamino]-2-oxopropyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;carbon dioxide;gadolinium(3+)?

The InChIKey is LWTORWIYHKDUCY-UHFFFAOYSA-K. The full InChI is InChI=1S/C26H44N7O12.CO2.Gd.3Na/c1-28(2-3-33(18-25(42)43)19-26(44)45)13-20(34)12-27-21(35)14-29-4-6-30(15-22(36)37)8-10-32(17-24(40)41)11-9-31(7-5-29)16-23(38)39;2-1-3;;;;/h1-19H2,(H,27,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45);;;;;/q-1;;+3;3*+1/p-3.

What are the key properties of trisodium;2-[4-[2-[[3-[2-[bis(carboxylatomethyl)amino]ethyl-methanidylamino]-2-oxopropyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;carbon dioxide;gadolinium(3+)?

trisodium;2-[4-[2-[[3-[2-[bis(carboxylatomethyl)amino]ethyl-methanidylamino]-2-oxopropyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;carbon dioxide;gadolinium(3+) has a molecular weight of 913.88 g/mol, XLogP of -17.86, 19 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;2-[4-[2-[[3-[2-[bis(carboxylatomethyl)amino]ethyl-methanidylamino]-2-oxopropyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;carbon dioxide;gadolinium(3+) is sourced from PubChem (CID 157387522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).