[[4-[4,7-bis[4-(azanidylmethylamino)-1-carboxy-4-oxobutyl]-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]methyl-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]azanide;pentakis([2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]azanide);icosakis(yttrium)

C121H211N39O51Y20-8 — CID 157461547

About [[4-[4,7-bis[4-(azanidylmethylamino)-1-carboxy-4-oxobutyl]-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]methyl-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]azanide;pentakis([2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]azanide);icosakis(yttrium)

[[4-[4,7-bis[4-(azanidylmethylamino)-1-carboxy-4-oxobutyl]-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]methyl-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]azanide;pentakis([2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]azanide);icosakis(yttrium) (PubChem CID 157461547) has the molecular formula C121H211N39O51Y20-8 and a molecular weight of 4806.36 g/mol. Its IUPAC name is [[4-[4,7-bis[4-(azanidylmethylamino)-1-carboxy-4-oxobutyl]-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]methyl-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]azanide;pentakis([2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]azanide);icosakis(yttrium).

Molecular Properties

• Compound Name: [[4-[4,7-bis[4-(azanidylmethylamino)-1-carboxy-4-oxobutyl]-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]methyl-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]azanide;pentakis([2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]azanide);icosakis(yttrium)
• PubChem CID: 157461547
• Molecular Formula: C121H211N39O51Y20-8
• Molecular Weight: 4806.36 g/mol
• Exact Mass: 4804.63
• IUPAC Name: [[4-[4,7-bis[4-(azanidylmethylamino)-1-carboxy-4-oxobutyl]-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]methyl-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]azanide;pentakis([2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]azanide);icosakis(yttrium)
• SMILES: [NH-]C(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.[NH-]C(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.[NH-]C(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.[NH-]C(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.[NH-]C(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.[NH-]CNC(=O)CCC(C(=O)O)N1CCN(C(CCC(=O)NC[NH-])C(=O)O)CCN(C(CCC(=O)NC[N-]CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)O)CC1.[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y]
• InChI: InChI=1S/C41H71N14O16.5C16H29N5O7.20Y/c42-25-45-32(56)4-1-29(39(66)67)53-15-16-54(30(40(68)69)2-5-33(57)46-26-43)18-20-55(19-17-53)31(41(70)71)3-6-34(58)47-27-44-28-48-35(59)21-49-7-9-50(22-36(60)61)11-13-52(24-38(64)65)14-12-51(10-8-49)23-37(62)63;5*17-13(22)9-18-1-3-19(10-14(23)24)5-7-21(12-16(27)28)8-6-20(4-2-18)11-15(25)26;;;;;;;;;;;;;;;;;;;;/h29-31,42-43H,1-28H2,(H,45,56)(H,46,57)(H,47,58)(H,48,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71);5*1-12H2,(H5,17,22,23,24,25,26,27,28);;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;;;;;;;;;/p-5
• InChIKey: GNAQPXVTDDFTDS-UHFFFAOYSA-I
• XLogP: -13.99
• TPSA: 1253.23 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 57
• Rotatable Bonds: 69
• Heavy Atoms: 231
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4806.36
LogP ≤ 5	-13.99
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	57

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[4-[4,7-bis[4-(azanidylmethylamino)-1-carboxy-4-oxobutyl]-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]methyl-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]azanide;pentakis([2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]azanide);icosakis(yttrium)?

The IUPAC name of [[4-[4,7-bis[4-(azanidylmethylamino)-1-carboxy-4-oxobutyl]-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]methyl-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]azanide;pentakis([2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]azanide);icosakis(yttrium) (CID 157461547) is [[4-[4,7-bis[4-(azanidylmethylamino)-1-carboxy-4-oxobutyl]-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]methyl-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]azanide;pentakis([2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]azanide);icosakis(yttrium).

What is the SMILES notation for [[4-[4,7-bis[4-(azanidylmethylamino)-1-carboxy-4-oxobutyl]-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]methyl-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]azanide;pentakis([2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]azanide);icosakis(yttrium)?

The canonical SMILES for [[4-[4,7-bis[4-(azanidylmethylamino)-1-carboxy-4-oxobutyl]-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]methyl-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]azanide;pentakis([2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]azanide);icosakis(yttrium) is [NH-]C(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.[NH-]C(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.[NH-]C(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.[NH-]C(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.[NH-]C(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.[NH-]CNC(=O)CCC(C(=O)O)N1CCN(C(CCC(=O)NC[NH-])C(=O)O)CCN(C(CCC(=O)NC[N-]CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)O)CC1.[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].

What is the InChIKey of [[4-[4,7-bis[4-(azanidylmethylamino)-1-carboxy-4-oxobutyl]-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]methyl-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]azanide;pentakis([2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]azanide);icosakis(yttrium)?

The InChIKey is GNAQPXVTDDFTDS-UHFFFAOYSA-I. The full InChI is InChI=1S/C41H71N14O16.5C16H29N5O7.20Y/c42-25-45-32(56)4-1-29(39(66)67)53-15-16-54(30(40(68)69)2-5-33(57)46-26-43)18-20-55(19-17-53)31(41(70)71)3-6-34(58)47-27-44-28-48-35(59)21-49-7-9-50(22-36(60)61)11-13-52(24-38(64)65)14-12-51(10-8-49)23-37(62)63;5*17-13(22)9-18-1-3-19(10-14(23)24)5-7-21(12-16(27)28)8-6-20(4-2-18)11-15(25)26;;;;;;;;;;;;;;;;;;;;/h29-31,42-43H,1-28H2,(H,45,56)(H,46,57)(H,47,58)(H,48,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71);5*1-12H2,(H5,17,22,23,24,25,26,27,28);;;;;;;;;;;;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;;;;;;;;;/p-5.

What are the key properties of [[4-[4,7-bis[4-(azanidylmethylamino)-1-carboxy-4-oxobutyl]-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]methyl-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]azanide;pentakis([2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]azanide);icosakis(yttrium)?

[[4-[4,7-bis[4-(azanidylmethylamino)-1-carboxy-4-oxobutyl]-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]methyl-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]azanide;pentakis([2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]azanide);icosakis(yttrium) has a molecular weight of 4806.36 g/mol, XLogP of -13.99, 69 rotatable bonds, 25 hydrogen bond donors, and 57 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[4,7-bis[4-(azanidylmethylamino)-1-carboxy-4-oxobutyl]-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]methyl-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]azanide;pentakis([2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]azanide);icosakis(yttrium) is sourced from PubChem (CID 157461547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).