5-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-(3,5-dicarboxy-2,4,6-triiodoanilino)-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxylic acid;holmium-166(3+)

C30H27HoI6N5O16+3 — CID 15603929

IUPAC5-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-(3,5-dicarboxy-2,4,6-triiodoanilino)-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxylic acid;holmium-166(3+)
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)CCN(CC(=O)O)CC(=O)Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I.[166Ho+3]
InChIInChI=1S/C30H27I6N5O16.Ho/c31-19-15(27(50)51)21(33)25(22(34)16(19)28(52)53)37-10(42)5-40(8-13(46)47)3-1-39(7-12(44)45)2-4-41(9-14(48)49)6-11(43)38-26-23(35)17(29(54)55)20(32)18(24(26)36)30(56)57;/h1-9H2,(H,37,42)(H,38,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57);/q;+3/i;1+1
InChIKeyJIFZFEIWLRRABO-IEOVAKBOSA-N
MW1640.92 g/mol
LogP2.84
Rot. Bonds22

About 5-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-(3,5-dicarboxy-2,4,6-triiodoanilino)-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxylic acid;holmium-166(3+)

5-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-(3,5-dicarboxy-2,4,6-triiodoanilino)-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxylic acid;holmium-166(3+) (PubChem CID 15603929) has the molecular formula C30H27HoI6N5O16+3 and a molecular weight of 1640.92 g/mol. Its IUPAC name is 5-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-(3,5-dicarboxy-2,4,6-triiodoanilino)-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxylic acid;holmium-166(3+).

Molecular Properties

Compound Name5-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-(3,5-dicarboxy-2,4,6-triiodoanilino)-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxylic acid;holmium-166(3+)
PubChem CID15603929
Molecular FormulaC30H27HoI6N5O16+3
Molecular Weight1640.92 g/mol
Exact Mass1640.50
IUPAC Name5-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-(3,5-dicarboxy-2,4,6-triiodoanilino)-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxylic acid;holmium-166(3+)
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)CCN(CC(=O)O)CC(=O)Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I.[166Ho+3]
InChIInChI=1S/C30H27I6N5O16.Ho/c31-19-15(27(50)51)21(33)25(22(34)16(19)28(52)53)37-10(42)5-40(8-13(46)47)3-1-39(7-12(44)45)2-4-41(9-14(48)49)6-11(43)38-26-23(35)17(29(54)55)20(32)18(24(26)36)30(56)57;/h1-9H2,(H,37,42)(H,38,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57);/q;+3/i;1+1
InChIKeyJIFZFEIWLRRABO-IEOVAKBOSA-N
XLogP2.84
TPSA329.02 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001640.92
LogP ≤ 52.84
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-(3,5-dicarboxy-2,4,6-triiodoanilino)-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxylic acid;holmium-166(3+) with MolForge

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Related Compounds

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2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl]amino]acetic acid;molecular hydrogen
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CID 23618997

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-(3,5-dicarboxy-2,4,6-triiodoanilino)-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxylic acid;holmium-166(3+)?
The IUPAC name of 5-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-(3,5-dicarboxy-2,4,6-triiodoanilino)-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxylic acid;holmium-166(3+) (CID 15603929) is 5-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-(3,5-dicarboxy-2,4,6-triiodoanilino)-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxylic acid;holmium-166(3+).
What is the SMILES notation for 5-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-(3,5-dicarboxy-2,4,6-triiodoanilino)-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxylic acid;holmium-166(3+)?
The canonical SMILES for 5-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-(3,5-dicarboxy-2,4,6-triiodoanilino)-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxylic acid;holmium-166(3+) is O=C(O)CN(CCN(CC(=O)O)CC(=O)Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)CCN(CC(=O)O)CC(=O)Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I.[166Ho+3].
What is the InChIKey of 5-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-(3,5-dicarboxy-2,4,6-triiodoanilino)-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxylic acid;holmium-166(3+)?
The InChIKey is JIFZFEIWLRRABO-IEOVAKBOSA-N. The full InChI is InChI=1S/C30H27I6N5O16.Ho/c31-19-15(27(50)51)21(33)25(22(34)16(19)28(52)53)37-10(42)5-40(8-13(46)47)3-1-39(7-12(44)45)2-4-41(9-14(48)49)6-11(43)38-26-23(35)17(29(54)55)20(32)18(24(26)36)30(56)57;/h1-9H2,(H,37,42)(H,38,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57);/q;+3/i;1+1.
What are the key properties of 5-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-(3,5-dicarboxy-2,4,6-triiodoanilino)-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxylic acid;holmium-166(3+)?
5-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-(3,5-dicarboxy-2,4,6-triiodoanilino)-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxylic acid;holmium-166(3+) has a molecular weight of 1640.92 g/mol, XLogP of 2.84, 22 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-(3,5-dicarboxy-2,4,6-triiodoanilino)-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxylic acid;holmium-166(3+) is sourced from PubChem (CID 15603929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).