2-[[4-[bis(2-methoxyethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-iodobenzoic acid

C22H25IN6O7S — CID 58852438

IUPAC2-[[4-[bis(2-methoxyethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-iodobenzoic acid
SMILESCOCCN(CCOC)c1nc(Nc2ccc(S(=O)(=O)O)cc2)nc(Nc2ccc(I)cc2C(=O)O)n1
InChIInChI=1S/C22H25IN6O7S/c1-35-11-9-29(10-12-36-2)22-27-20(24-15-4-6-16(7-5-15)37(32,33)34)26-21(28-22)25-18-8-3-14(23)13-17(18)19(30)31/h3-8,13H,9-12H2,1-2H3,(H,30,31)(H,32,33,34)(H2,24,25,26,27,28)
InChIKeyCJJYBEGAVKYEEA-UHFFFAOYSA-N
MW644.45 g/mol
LogP3.01
Rot. Bonds13

About 2-[[4-[bis(2-methoxyethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-iodobenzoic acid

2-[[4-[bis(2-methoxyethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-iodobenzoic acid (PubChem CID 58852438) has the molecular formula C22H25IN6O7S and a molecular weight of 644.45 g/mol. Its IUPAC name is 2-[[4-[bis(2-methoxyethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-iodobenzoic acid.

Molecular Properties

Compound Name2-[[4-[bis(2-methoxyethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-iodobenzoic acid
PubChem CID58852438
Molecular FormulaC22H25IN6O7S
Molecular Weight644.45 g/mol
Exact Mass644.06
IUPAC Name2-[[4-[bis(2-methoxyethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-iodobenzoic acid
SMILESCOCCN(CCOC)c1nc(Nc2ccc(S(=O)(=O)O)cc2)nc(Nc2ccc(I)cc2C(=O)O)n1
InChIInChI=1S/C22H25IN6O7S/c1-35-11-9-29(10-12-36-2)22-27-20(24-15-4-6-16(7-5-15)37(32,33)34)26-21(28-22)25-18-8-3-14(23)13-17(18)19(30)31/h3-8,13H,9-12H2,1-2H3,(H,30,31)(H,32,33,34)(H2,24,25,26,27,28)
InChIKeyCJJYBEGAVKYEEA-UHFFFAOYSA-N
XLogP3.01
TPSA176.10 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.45
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[bis(2-methoxyethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-iodobenzoic acid?
The IUPAC name of 2-[[4-[bis(2-methoxyethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-iodobenzoic acid (CID 58852438) is 2-[[4-[bis(2-methoxyethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-iodobenzoic acid.
What is the SMILES notation for 2-[[4-[bis(2-methoxyethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-iodobenzoic acid?
The canonical SMILES for 2-[[4-[bis(2-methoxyethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-iodobenzoic acid is COCCN(CCOC)c1nc(Nc2ccc(S(=O)(=O)O)cc2)nc(Nc2ccc(I)cc2C(=O)O)n1.
What is the InChIKey of 2-[[4-[bis(2-methoxyethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-iodobenzoic acid?
The InChIKey is CJJYBEGAVKYEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25IN6O7S/c1-35-11-9-29(10-12-36-2)22-27-20(24-15-4-6-16(7-5-15)37(32,33)34)26-21(28-22)25-18-8-3-14(23)13-17(18)19(30)31/h3-8,13H,9-12H2,1-2H3,(H,30,31)(H,32,33,34)(H2,24,25,26,27,28).
What are the key properties of 2-[[4-[bis(2-methoxyethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-iodobenzoic acid?
2-[[4-[bis(2-methoxyethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-iodobenzoic acid has a molecular weight of 644.45 g/mol, XLogP of 3.01, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[bis(2-methoxyethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-iodobenzoic acid is sourced from PubChem (CID 58852438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).