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

C54H62I12N6NaO22+ — CID 173440381

IUPACsodium;bis(3-[[6-(3-carboxy-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzoic acid);bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol)
SMILESCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I.O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I.[Na+]
InChIInChI=1S/2C20H14I6N2O6.2C7H17NO5.Na/c2*21-7-5-9(23)17(15(25)13(7)19(31)32)27-11(29)3-1-2-4-12(30)28-18-10(24)6-8(22)14(16(18)26)20(33)34;2*1-8-2-4(10)6(12)7(13)5(11)3-9;/h2*5-6H,1-4H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34);2*4-13H,2-3H2,1H3;/q;;;;+1/t;;2*4-,5+,6+,7+;/m..00./s1
InChIKeyRMJHPROHSMQMAK-AKCKHURCSA-N
MW2692.95 g/mol
LogP3.98
Rot. Bonds30

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

sodium;bis(3-[[6-(3-carboxy-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzoic acid);bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol) (PubChem CID 173440381) has the molecular formula C54H62I12N6NaO22+ and a molecular weight of 2692.95 g/mol. Its IUPAC name is sodium;bis(3-[[6-(3-carboxy-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzoic acid);bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol).

Molecular Properties

Compound Namesodium;bis(3-[[6-(3-carboxy-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzoic acid);bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol)
PubChem CID173440381
Molecular FormulaC54H62I12N6NaO22+
Molecular Weight2692.95 g/mol
Exact Mass2692.23
IUPAC Namesodium;bis(3-[[6-(3-carboxy-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzoic acid);bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol)
SMILESCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I.O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I.[Na+]
InChIInChI=1S/2C20H14I6N2O6.2C7H17NO5.Na/c2*21-7-5-9(23)17(15(25)13(7)19(31)32)27-11(29)3-1-2-4-12(30)28-18-10(24)6-8(22)14(16(18)26)20(33)34;2*1-8-2-4(10)6(12)7(13)5(11)3-9;/h2*5-6H,1-4H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34);2*4-13H,2-3H2,1H3;/q;;;;+1/t;;2*4-,5+,6+,7+;/m..00./s1
InChIKeyRMJHPROHSMQMAK-AKCKHURCSA-N
XLogP3.98
TPSA491.96 Ų
H-Bond Donors20
H-Bond Acceptors20
Rotatable Bonds30
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002692.95
LogP ≤ 53.98
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium;bis(3-[[6-(3-carboxy-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzoic acid);bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol)?
The IUPAC name of sodium;bis(3-[[6-(3-carboxy-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzoic acid);bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol) (CID 173440381) is sodium;bis(3-[[6-(3-carboxy-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzoic acid);bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol).
What is the SMILES notation for sodium;bis(3-[[6-(3-carboxy-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzoic acid);bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol)?
The canonical SMILES for sodium;bis(3-[[6-(3-carboxy-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzoic acid);bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol) is CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I.O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I.[Na+].
What is the InChIKey of sodium;bis(3-[[6-(3-carboxy-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzoic acid);bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol)?
The InChIKey is RMJHPROHSMQMAK-AKCKHURCSA-N. The full InChI is InChI=1S/2C20H14I6N2O6.2C7H17NO5.Na/c2*21-7-5-9(23)17(15(25)13(7)19(31)32)27-11(29)3-1-2-4-12(30)28-18-10(24)6-8(22)14(16(18)26)20(33)34;2*1-8-2-4(10)6(12)7(13)5(11)3-9;/h2*5-6H,1-4H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34);2*4-13H,2-3H2,1H3;/q;;;;+1/t;;2*4-,5+,6+,7+;/m..00./s1.
What are the key properties of sodium;bis(3-[[6-(3-carboxy-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzoic acid);bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol)?
sodium;bis(3-[[6-(3-carboxy-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzoic acid);bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol) has a molecular weight of 2692.95 g/mol, XLogP of 3.98, 30 rotatable bonds, 20 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;bis(3-[[6-(3-carboxy-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzoic acid);bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol) is sourced from PubChem (CID 173440381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).