3-[[2-[2-(3-carboxy-2,4,6-triiodoanilino)-2-oxoethoxy]acetyl]amino]-2,4,6-triiodobenzoic acid;(2S,3S,4S,5R)-6-(methylamino)hexane-1,2,3,4,5-pentol

C25H27I6N3O12 — CID 10441479

IUPAC3-[[2-[2-(3-carboxy-2,4,6-triiodoanilino)-2-oxoethoxy]acetyl]amino]-2,4,6-triiodobenzoic acid;(2S,3S,4S,5R)-6-(methylamino)hexane-1,2,3,4,5-pentol
SMILESCNC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.O=C(COCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I
InChIInChI=1S/C18H10I6N2O7.C7H17NO5/c19-5-1-7(21)15(13(23)11(5)17(29)30)25-9(27)3-33-4-10(28)26-16-8(22)2-6(20)12(14(16)24)18(31)32;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-2H,3-4H2,(H,25,27)(H,26,28)(H,29,30)(H,31,32);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.1/s1
InChIKeyFRMWIRNTYJSUHV-RXKSVALXSA-N
MW1322.92 g/mol
LogP1.95
Rot. Bonds14

About 3-[[2-[2-(3-carboxy-2,4,6-triiodoanilino)-2-oxoethoxy]acetyl]amino]-2,4,6-triiodobenzoic acid;(2S,3S,4S,5R)-6-(methylamino)hexane-1,2,3,4,5-pentol

3-[[2-[2-(3-carboxy-2,4,6-triiodoanilino)-2-oxoethoxy]acetyl]amino]-2,4,6-triiodobenzoic acid;(2S,3S,4S,5R)-6-(methylamino)hexane-1,2,3,4,5-pentol (PubChem CID 10441479) has the molecular formula C25H27I6N3O12 and a molecular weight of 1322.92 g/mol. Its IUPAC name is 3-[[2-[2-(3-carboxy-2,4,6-triiodoanilino)-2-oxoethoxy]acetyl]amino]-2,4,6-triiodobenzoic acid;(2S,3S,4S,5R)-6-(methylamino)hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name3-[[2-[2-(3-carboxy-2,4,6-triiodoanilino)-2-oxoethoxy]acetyl]amino]-2,4,6-triiodobenzoic acid;(2S,3S,4S,5R)-6-(methylamino)hexane-1,2,3,4,5-pentol
PubChem CID10441479
Molecular FormulaC25H27I6N3O12
Molecular Weight1322.92 g/mol
Exact Mass1322.59
IUPAC Name3-[[2-[2-(3-carboxy-2,4,6-triiodoanilino)-2-oxoethoxy]acetyl]amino]-2,4,6-triiodobenzoic acid;(2S,3S,4S,5R)-6-(methylamino)hexane-1,2,3,4,5-pentol
SMILESCNC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.O=C(COCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I
InChIInChI=1S/C18H10I6N2O7.C7H17NO5/c19-5-1-7(21)15(13(23)11(5)17(29)30)25-9(27)3-33-4-10(28)26-16-8(22)2-6(20)12(14(16)24)18(31)32;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-2H,3-4H2,(H,25,27)(H,26,28)(H,29,30)(H,31,32);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.1/s1
InChIKeyFRMWIRNTYJSUHV-RXKSVALXSA-N
XLogP1.95
TPSA255.21 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001322.92
LogP ≤ 51.95
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[[2-[2-(3-carboxy-2,4,6-triiodoanilino)-2-oxoethoxy]acetyl]amino]-2,4,6-triiodobenzoic acid;(2S,3S,4S,5R)-6-(methylamino)hexane-1,2,3,4,5-pentol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(3-carboxy-2,4,6-triiodoanilino)-2-oxoethoxy]acetyl]amino]-2,4,6-triiodobenzoic acid;(2S,3S,4S,5R)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The IUPAC name of 3-[[2-[2-(3-carboxy-2,4,6-triiodoanilino)-2-oxoethoxy]acetyl]amino]-2,4,6-triiodobenzoic acid;(2S,3S,4S,5R)-6-(methylamino)hexane-1,2,3,4,5-pentol (CID 10441479) is 3-[[2-[2-(3-carboxy-2,4,6-triiodoanilino)-2-oxoethoxy]acetyl]amino]-2,4,6-triiodobenzoic acid;(2S,3S,4S,5R)-6-(methylamino)hexane-1,2,3,4,5-pentol.
What is the SMILES notation for 3-[[2-[2-(3-carboxy-2,4,6-triiodoanilino)-2-oxoethoxy]acetyl]amino]-2,4,6-triiodobenzoic acid;(2S,3S,4S,5R)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The canonical SMILES for 3-[[2-[2-(3-carboxy-2,4,6-triiodoanilino)-2-oxoethoxy]acetyl]amino]-2,4,6-triiodobenzoic acid;(2S,3S,4S,5R)-6-(methylamino)hexane-1,2,3,4,5-pentol is CNC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.O=C(COCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I.
What is the InChIKey of 3-[[2-[2-(3-carboxy-2,4,6-triiodoanilino)-2-oxoethoxy]acetyl]amino]-2,4,6-triiodobenzoic acid;(2S,3S,4S,5R)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The InChIKey is FRMWIRNTYJSUHV-RXKSVALXSA-N. The full InChI is InChI=1S/C18H10I6N2O7.C7H17NO5/c19-5-1-7(21)15(13(23)11(5)17(29)30)25-9(27)3-33-4-10(28)26-16-8(22)2-6(20)12(14(16)24)18(31)32;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-2H,3-4H2,(H,25,27)(H,26,28)(H,29,30)(H,31,32);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.1/s1.
What are the key properties of 3-[[2-[2-(3-carboxy-2,4,6-triiodoanilino)-2-oxoethoxy]acetyl]amino]-2,4,6-triiodobenzoic acid;(2S,3S,4S,5R)-6-(methylamino)hexane-1,2,3,4,5-pentol?
3-[[2-[2-(3-carboxy-2,4,6-triiodoanilino)-2-oxoethoxy]acetyl]amino]-2,4,6-triiodobenzoic acid;(2S,3S,4S,5R)-6-(methylamino)hexane-1,2,3,4,5-pentol has a molecular weight of 1322.92 g/mol, XLogP of 1.95, 14 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(3-carboxy-2,4,6-triiodoanilino)-2-oxoethoxy]acetyl]amino]-2,4,6-triiodobenzoic acid;(2S,3S,4S,5R)-6-(methylamino)hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 10441479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).