2-[4-[2-[(1-carboxy-2-hydroxyethyl)amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium(3+)

C19H30InN5O10 — CID 24800406

About 2-[4-[2-[(1-carboxy-2-hydroxyethyl)amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium(3+)

2-[4-[2-[(1-carboxy-2-hydroxyethyl)amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium(3+) (PubChem CID 24800406) has the molecular formula C19H30InN5O10 and a molecular weight of 603.29 g/mol. Its IUPAC name is 2-[4-[2-[(1-carboxy-2-hydroxyethyl)amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium(3+).

Molecular Properties

• Compound Name: 2-[4-[2-[(1-carboxy-2-hydroxyethyl)amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium(3+)
• PubChem CID: 24800406
• Molecular Formula: C19H30InN5O10
• Molecular Weight: 603.29 g/mol
• Exact Mass: 603.10
• IUPAC Name: 2-[4-[2-[(1-carboxy-2-hydroxyethyl)amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium(3+)
• SMILES: O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)NC(CO)C(=O)O)CCN(CC(=O)[O-])CC1.[In+3]
• InChI: InChI=1S/C19H33N5O10.In/c25-13-14(19(33)34)20-15(26)9-21-1-3-22(10-16(27)28)5-7-24(12-18(31)32)8-6-23(4-2-21)11-17(29)30;/h14,25H,1-13H2,(H,20,26)(H,27,28)(H,29,30)(H,31,32)(H,33,34);/q;+3/p-3
• InChIKey: ZIVXLMPARMDGAT-UHFFFAOYSA-K
• XLogP: -8.36
• TPSA: 219.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.29
LogP ≤ 5	-8.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(1-carboxy-2-hydroxyethyl)amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium(3+)?

The IUPAC name of 2-[4-[2-[(1-carboxy-2-hydroxyethyl)amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium(3+) (CID 24800406) is 2-[4-[2-[(1-carboxy-2-hydroxyethyl)amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium(3+).

What is the SMILES notation for 2-[4-[2-[(1-carboxy-2-hydroxyethyl)amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium(3+)?

The canonical SMILES for 2-[4-[2-[(1-carboxy-2-hydroxyethyl)amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium(3+) is O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)NC(CO)C(=O)O)CCN(CC(=O)[O-])CC1.[In+3].

What is the InChIKey of 2-[4-[2-[(1-carboxy-2-hydroxyethyl)amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium(3+)?

The InChIKey is ZIVXLMPARMDGAT-UHFFFAOYSA-K. The full InChI is InChI=1S/C19H33N5O10.In/c25-13-14(19(33)34)20-15(26)9-21-1-3-22(10-16(27)28)5-7-24(12-18(31)32)8-6-23(4-2-21)11-17(29)30;/h14,25H,1-13H2,(H,20,26)(H,27,28)(H,29,30)(H,31,32)(H,33,34);/q;+3/p-3.

What are the key properties of 2-[4-[2-[(1-carboxy-2-hydroxyethyl)amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium(3+)?

2-[4-[2-[(1-carboxy-2-hydroxyethyl)amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium(3+) has a molecular weight of 603.29 g/mol, XLogP of -8.36, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[(1-carboxy-2-hydroxyethyl)amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium(3+) is sourced from PubChem (CID 24800406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).