[6-[4-[(2S,5R,8S,11R,14S,17R)-8-[4-(6-azanidylhexanoylamino)butyl]-14-[4-[6-(2-azaniumylethylamino)hexanoylamino]butyl]-5,11,17-trimethyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butylamino]-6-oxohexyl]azanide;methanidylazanium;hexakis(yttrium)

C49H97N15O9Y6-2 — CID 59409069

About [6-[4-[(2S,5R,8S,11R,14S,17R)-8-[4-(6-azanidylhexanoylamino)butyl]-14-[4-[6-(2-azaniumylethylamino)hexanoylamino]butyl]-5,11,17-trimethyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butylamino]-6-oxohexyl]azanide;methanidylazanium;hexakis(yttrium)

[6-[4-[(2S,5R,8S,11R,14S,17R)-8-[4-(6-azanidylhexanoylamino)butyl]-14-[4-[6-(2-azaniumylethylamino)hexanoylamino]butyl]-5,11,17-trimethyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butylamino]-6-oxohexyl]azanide;methanidylazanium;hexakis(yttrium) (PubChem CID 59409069) has the molecular formula C49H97N15O9Y6-2 and a molecular weight of 1573.85 g/mol. Its IUPAC name is [6-[4-[(2S,5R,8S,11R,14S,17R)-8-[4-(6-azanidylhexanoylamino)butyl]-14-[4-[6-(2-azaniumylethylamino)hexanoylamino]butyl]-5,11,17-trimethyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butylamino]-6-oxohexyl]azanide;methanidylazanium;hexakis(yttrium).

Molecular Properties

• Compound Name: [6-[4-[(2S,5R,8S,11R,14S,17R)-8-[4-(6-azanidylhexanoylamino)butyl]-14-[4-[6-(2-azaniumylethylamino)hexanoylamino]butyl]-5,11,17-trimethyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butylamino]-6-oxohexyl]azanide;methanidylazanium;hexakis(yttrium)
• PubChem CID: 59409069
• Molecular Formula: C49H97N15O9Y6-2
• Molecular Weight: 1573.85 g/mol
• Exact Mass: 1573.20
• IUPAC Name: [6-[4-[(2S,5R,8S,11R,14S,17R)-8-[4-(6-azanidylhexanoylamino)butyl]-14-[4-[6-(2-azaniumylethylamino)hexanoylamino]butyl]-5,11,17-trimethyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butylamino]-6-oxohexyl]azanide;methanidylazanium;hexakis(yttrium)
• SMILES: C[C@H]1NC(=O)[C@H](CCCCNC(=O)CCCCC[NH-])NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CCCCC[NH-])NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CCCCCNC[CH-][NH3+])NC1=O.[CH2-][NH3+].[CH2-][NH3+].[Y].[Y].[Y].[Y].[Y].[Y]
• InChI: InChI=1S/C47H87N13O9.2CH5N.6Y/c1-33-42(64)58-37(20-11-17-30-53-40(62)23-8-5-14-26-49)46(68)56-35(3)44(66)60-38(21-12-18-31-54-41(63)24-9-6-15-28-51-32-27-50)47(69)57-34(2)43(65)59-36(45(67)55-33)19-10-16-29-52-39(61)22-7-4-13-25-48;2*1-2;;;;;;/h27,33-38,48-49,51H,4-26,28-32H2,1-3,50H3,(H,52,61)(H,53,62)(H,54,63)(H,55,67)(H,56,68)(H,57,69)(H,58,64)(H,59,65)(H,60,66);2*1H2,2H3;;;;;;/q-2;;;;;;;;/t33-,34-,35-,36+,37+,38+;;;;;;;;/m1......../s1
• InChIKey: FYXYATDHMHMCQZ-POBANTDUSA-N
• XLogP: -1.37
• TPSA: 404.45 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 10
• Rotatable Bonds: 33
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1573.85
LogP ≤ 5	-1.37
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[4-[(2S,5R,8S,11R,14S,17R)-8-[4-(6-azanidylhexanoylamino)butyl]-14-[4-[6-(2-azaniumylethylamino)hexanoylamino]butyl]-5,11,17-trimethyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butylamino]-6-oxohexyl]azanide;methanidylazanium;hexakis(yttrium)?

The IUPAC name of [6-[4-[(2S,5R,8S,11R,14S,17R)-8-[4-(6-azanidylhexanoylamino)butyl]-14-[4-[6-(2-azaniumylethylamino)hexanoylamino]butyl]-5,11,17-trimethyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butylamino]-6-oxohexyl]azanide;methanidylazanium;hexakis(yttrium) (CID 59409069) is [6-[4-[(2S,5R,8S,11R,14S,17R)-8-[4-(6-azanidylhexanoylamino)butyl]-14-[4-[6-(2-azaniumylethylamino)hexanoylamino]butyl]-5,11,17-trimethyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butylamino]-6-oxohexyl]azanide;methanidylazanium;hexakis(yttrium).

What is the SMILES notation for [6-[4-[(2S,5R,8S,11R,14S,17R)-8-[4-(6-azanidylhexanoylamino)butyl]-14-[4-[6-(2-azaniumylethylamino)hexanoylamino]butyl]-5,11,17-trimethyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butylamino]-6-oxohexyl]azanide;methanidylazanium;hexakis(yttrium)?

The canonical SMILES for [6-[4-[(2S,5R,8S,11R,14S,17R)-8-[4-(6-azanidylhexanoylamino)butyl]-14-[4-[6-(2-azaniumylethylamino)hexanoylamino]butyl]-5,11,17-trimethyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butylamino]-6-oxohexyl]azanide;methanidylazanium;hexakis(yttrium) is C[C@H]1NC(=O)[C@H](CCCCNC(=O)CCCCC[NH-])NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CCCCC[NH-])NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CCCCCNC[CH-][NH3+])NC1=O.[CH2-][NH3+].[CH2-][NH3+].[Y].[Y].[Y].[Y].[Y].[Y].

What is the InChIKey of [6-[4-[(2S,5R,8S,11R,14S,17R)-8-[4-(6-azanidylhexanoylamino)butyl]-14-[4-[6-(2-azaniumylethylamino)hexanoylamino]butyl]-5,11,17-trimethyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butylamino]-6-oxohexyl]azanide;methanidylazanium;hexakis(yttrium)?

The InChIKey is FYXYATDHMHMCQZ-POBANTDUSA-N. The full InChI is InChI=1S/C47H87N13O9.2CH5N.6Y/c1-33-42(64)58-37(20-11-17-30-53-40(62)23-8-5-14-26-49)46(68)56-35(3)44(66)60-38(21-12-18-31-54-41(63)24-9-6-15-28-51-32-27-50)47(69)57-34(2)43(65)59-36(45(67)55-33)19-10-16-29-52-39(61)22-7-4-13-25-48;2*1-2;;;;;;/h27,33-38,48-49,51H,4-26,28-32H2,1-3,50H3,(H,52,61)(H,53,62)(H,54,63)(H,55,67)(H,56,68)(H,57,69)(H,58,64)(H,59,65)(H,60,66);2*1H2,2H3;;;;;;/q-2;;;;;;;;/t33-,34-,35-,36+,37+,38+;;;;;;;;/m1......../s1.

What are the key properties of [6-[4-[(2S,5R,8S,11R,14S,17R)-8-[4-(6-azanidylhexanoylamino)butyl]-14-[4-[6-(2-azaniumylethylamino)hexanoylamino]butyl]-5,11,17-trimethyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butylamino]-6-oxohexyl]azanide;methanidylazanium;hexakis(yttrium)?

[6-[4-[(2S,5R,8S,11R,14S,17R)-8-[4-(6-azanidylhexanoylamino)butyl]-14-[4-[6-(2-azaniumylethylamino)hexanoylamino]butyl]-5,11,17-trimethyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butylamino]-6-oxohexyl]azanide;methanidylazanium;hexakis(yttrium) has a molecular weight of 1573.85 g/mol, XLogP of -1.37, 33 rotatable bonds, 13 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[4-[(2S,5R,8S,11R,14S,17R)-8-[4-(6-azanidylhexanoylamino)butyl]-14-[4-[6-(2-azaniumylethylamino)hexanoylamino]butyl]-5,11,17-trimethyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butylamino]-6-oxohexyl]azanide;methanidylazanium;hexakis(yttrium) is sourced from PubChem (CID 59409069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).