2-[4,10-bis[2-(methylamino)-2-oxoethyl]-7-[2-oxo-2-(phenanthridin-6-ylmethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-methylacetamide;terbium(4+)

C33H47N9O4Tb+4 — CID 140636001

About 2-[4,10-bis[2-(methylamino)-2-oxoethyl]-7-[2-oxo-2-(phenanthridin-6-ylmethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-methylacetamide;terbium(4+)

2-[4,10-bis[2-(methylamino)-2-oxoethyl]-7-[2-oxo-2-(phenanthridin-6-ylmethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-methylacetamide;terbium(4+) (PubChem CID 140636001) has the molecular formula C33H47N9O4Tb+4 and a molecular weight of 792.72 g/mol. Its IUPAC name is 2-[4,10-bis[2-(methylamino)-2-oxoethyl]-7-[2-oxo-2-(phenanthridin-6-ylmethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-methylacetamide;terbium(4+).

Molecular Properties

• Compound Name: 2-[4,10-bis[2-(methylamino)-2-oxoethyl]-7-[2-oxo-2-(phenanthridin-6-ylmethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-methylacetamide;terbium(4+)
• PubChem CID: 140636001
• Molecular Formula: C33H47N9O4Tb+4
• Molecular Weight: 792.72 g/mol
• Exact Mass: 792.30
• IUPAC Name: 2-[4,10-bis[2-(methylamino)-2-oxoethyl]-7-[2-oxo-2-(phenanthridin-6-ylmethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-methylacetamide;terbium(4+)
• SMILES: CNC(=O)CN1CCN(CC(=O)NC)CCN(CC(=O)NCc2nc3ccccc3c3ccccc23)CCN(CC(=O)NC)CC1.[Tb+4]
• InChI: InChI=1S/C33H47N9O4.Tb/c1-34-30(43)21-39-12-14-40(22-31(44)35-2)16-18-42(19-17-41(15-13-39)23-32(45)36-3)24-33(46)37-20-29-27-10-5-4-8-25(27)26-9-6-7-11-28(26)38-29;/h4-11H,12-24H2,1-3H3,(H,34,43)(H,35,44)(H,36,45)(H,37,46);/q;+4
• InChIKey: HJLBYCAGZVNKEY-UHFFFAOYSA-N
• XLogP: -0.54
• TPSA: 142.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	792.72
LogP ≤ 5	-0.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4,10-bis[2-(methylamino)-2-oxoethyl]-7-[2-oxo-2-(phenanthridin-6-ylmethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-methylacetamide;terbium(4+)?

The IUPAC name of 2-[4,10-bis[2-(methylamino)-2-oxoethyl]-7-[2-oxo-2-(phenanthridin-6-ylmethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-methylacetamide;terbium(4+) (CID 140636001) is 2-[4,10-bis[2-(methylamino)-2-oxoethyl]-7-[2-oxo-2-(phenanthridin-6-ylmethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-methylacetamide;terbium(4+).

What is the SMILES notation for 2-[4,10-bis[2-(methylamino)-2-oxoethyl]-7-[2-oxo-2-(phenanthridin-6-ylmethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-methylacetamide;terbium(4+)?

The canonical SMILES for 2-[4,10-bis[2-(methylamino)-2-oxoethyl]-7-[2-oxo-2-(phenanthridin-6-ylmethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-methylacetamide;terbium(4+) is CNC(=O)CN1CCN(CC(=O)NC)CCN(CC(=O)NCc2nc3ccccc3c3ccccc23)CCN(CC(=O)NC)CC1.[Tb+4].

What is the InChIKey of 2-[4,10-bis[2-(methylamino)-2-oxoethyl]-7-[2-oxo-2-(phenanthridin-6-ylmethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-methylacetamide;terbium(4+)?

The InChIKey is HJLBYCAGZVNKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N9O4.Tb/c1-34-30(43)21-39-12-14-40(22-31(44)35-2)16-18-42(19-17-41(15-13-39)23-32(45)36-3)24-33(46)37-20-29-27-10-5-4-8-25(27)26-9-6-7-11-28(26)38-29;/h4-11H,12-24H2,1-3H3,(H,34,43)(H,35,44)(H,36,45)(H,37,46);/q;+4.

What are the key properties of 2-[4,10-bis[2-(methylamino)-2-oxoethyl]-7-[2-oxo-2-(phenanthridin-6-ylmethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-methylacetamide;terbium(4+)?

2-[4,10-bis[2-(methylamino)-2-oxoethyl]-7-[2-oxo-2-(phenanthridin-6-ylmethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-methylacetamide;terbium(4+) has a molecular weight of 792.72 g/mol, XLogP of -0.54, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,10-bis[2-(methylamino)-2-oxoethyl]-7-[2-oxo-2-(phenanthridin-6-ylmethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-methylacetamide;terbium(4+) is sourced from PubChem (CID 140636001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).