2-[4,7-bis(carboxymethyl)-10-[2-[4-[[4-(dimethylamino)-6-[3-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]propanoylamino]-1,3,5-triazin-2-yl]amino]butylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C35H62N12O12 — CID 178162069

About 2-[4,7-bis(carboxymethyl)-10-[2-[4-[[4-(dimethylamino)-6-[3-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]propanoylamino]-1,3,5-triazin-2-yl]amino]butylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[4-[[4-(dimethylamino)-6-[3-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]propanoylamino]-1,3,5-triazin-2-yl]amino]butylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 178162069) has the molecular formula C35H62N12O12 and a molecular weight of 842.95 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[4-[[4-(dimethylamino)-6-[3-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]propanoylamino]-1,3,5-triazin-2-yl]amino]butylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-[2-[4-[[4-(dimethylamino)-6-[3-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]propanoylamino]-1,3,5-triazin-2-yl]amino]butylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 178162069
• Molecular Formula: C35H62N12O12
• Molecular Weight: 842.95 g/mol
• Exact Mass: 842.46
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-[4-[[4-(dimethylamino)-6-[3-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]propanoylamino]-1,3,5-triazin-2-yl]amino]butylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CN(C)c1nc(NCCCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)nc(NC(=O)CCOCCOCCOCCNC=O)n1
• InChI: InChI=1S/C35H62N12O12/c1-43(2)35-41-33(40-34(42-35)39-28(49)5-17-57-19-21-59-22-20-58-18-8-36-27-48)38-7-4-3-6-37-29(50)23-44-9-11-45(24-30(51)52)13-15-47(26-32(55)56)16-14-46(12-10-44)25-31(53)54/h27H,3-26H2,1-2H3,(H,36,48)(H,37,50)(H,51,52)(H,53,54)(H,55,56)(H2,38,39,40,41,42,49)
• InChIKey: YUMMCTSJTJSXOK-UHFFFAOYSA-N
• XLogP: -3.15
• TPSA: 293.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 29
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.95
LogP ≤ 5	-3.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[4-[[4-(dimethylamino)-6-[3-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]propanoylamino]-1,3,5-triazin-2-yl]amino]butylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[4-[[4-(dimethylamino)-6-[3-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]propanoylamino]-1,3,5-triazin-2-yl]amino]butylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 178162069) is 2-[4,7-bis(carboxymethyl)-10-[2-[4-[[4-(dimethylamino)-6-[3-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]propanoylamino]-1,3,5-triazin-2-yl]amino]butylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[4-[[4-(dimethylamino)-6-[3-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]propanoylamino]-1,3,5-triazin-2-yl]amino]butylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[4-[[4-(dimethylamino)-6-[3-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]propanoylamino]-1,3,5-triazin-2-yl]amino]butylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CN(C)c1nc(NCCCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)nc(NC(=O)CCOCCOCCOCCNC=O)n1.

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[4-[[4-(dimethylamino)-6-[3-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]propanoylamino]-1,3,5-triazin-2-yl]amino]butylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is YUMMCTSJTJSXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H62N12O12/c1-43(2)35-41-33(40-34(42-35)39-28(49)5-17-57-19-21-59-22-20-58-18-8-36-27-48)38-7-4-3-6-37-29(50)23-44-9-11-45(24-30(51)52)13-15-47(26-32(55)56)16-14-46(12-10-44)25-31(53)54/h27H,3-26H2,1-2H3,(H,36,48)(H,37,50)(H,51,52)(H,53,54)(H,55,56)(H2,38,39,40,41,42,49).

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[4-[[4-(dimethylamino)-6-[3-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]propanoylamino]-1,3,5-triazin-2-yl]amino]butylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,7-bis(carboxymethyl)-10-[2-[4-[[4-(dimethylamino)-6-[3-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]propanoylamino]-1,3,5-triazin-2-yl]amino]butylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 842.95 g/mol, XLogP of -3.15, 29 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[2-[4-[[4-(dimethylamino)-6-[3-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]propanoylamino]-1,3,5-triazin-2-yl]amino]butylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 178162069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).