3-[9-[[4-[[1-carboxy-2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]ethyl]amino]-4-oxobutyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate

C43H38I3N3O11S2 — CID 170458091

IUPAC3-[9-[[4-[[1-carboxy-2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]ethyl]amino]-4-oxobutyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate
SMILESCc1ccc(S(=O)(=O)N(CCCC(=O)NC(Cc2cc(I)c(Oc3ccc(O)c(I)c3)c(I)c2)C(=O)O)C(=O)c2c3ccccc3[n+](CCCS(=O)(=O)[O-])c3ccccc23)cc1
InChIInChI=1S/C43H38I3N3O11S2/c1-26-13-16-29(17-14-26)62(58,59)49(42(52)40-30-8-2-4-10-36(30)48(19-7-21-61(55,56)57)37-11-5-3-9-31(37)40)20-6-12-39(51)47-35(43(53)54)24-27-22-33(45)41(34(46)23-27)60-28-15-18-38(50)32(44)25-28/h2-5,8-11,13-18,22-23,25,35H,6-7,12,19-21,24H2,1H3,(H3-,47,50,51,53,54,55,56,57)
InChIKeyAZBOHPMZJBVROC-UHFFFAOYSA-N
MW1217.63 g/mol
LogP7.26
Rot. Bonds17

About 3-[9-[[4-[[1-carboxy-2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]ethyl]amino]-4-oxobutyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate

3-[9-[[4-[[1-carboxy-2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]ethyl]amino]-4-oxobutyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate (PubChem CID 170458091) has the molecular formula C43H38I3N3O11S2 and a molecular weight of 1217.63 g/mol. Its IUPAC name is 3-[9-[[4-[[1-carboxy-2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]ethyl]amino]-4-oxobutyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[9-[[4-[[1-carboxy-2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]ethyl]amino]-4-oxobutyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate
PubChem CID170458091
Molecular FormulaC43H38I3N3O11S2
Molecular Weight1217.63 g/mol
Exact Mass1216.91
IUPAC Name3-[9-[[4-[[1-carboxy-2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]ethyl]amino]-4-oxobutyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate
SMILESCc1ccc(S(=O)(=O)N(CCCC(=O)NC(Cc2cc(I)c(Oc3ccc(O)c(I)c3)c(I)c2)C(=O)O)C(=O)c2c3ccccc3[n+](CCCS(=O)(=O)[O-])c3ccccc23)cc1
InChIInChI=1S/C43H38I3N3O11S2/c1-26-13-16-29(17-14-26)62(58,59)49(42(52)40-30-8-2-4-10-36(30)48(19-7-21-61(55,56)57)37-11-5-3-9-31(37)40)20-6-12-39(51)47-35(43(53)54)24-27-22-33(45)41(34(46)23-27)60-28-15-18-38(50)32(44)25-28/h2-5,8-11,13-18,22-23,25,35H,6-7,12,19-21,24H2,1H3,(H3-,47,50,51,53,54,55,56,57)
InChIKeyAZBOHPMZJBVROC-UHFFFAOYSA-N
XLogP7.26
TPSA211.39 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001217.63
LogP ≤ 57.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[9-[[4-[[1-carboxy-2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]ethyl]amino]-4-oxobutyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate with MolForge

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Related Compounds

3-[9-[[4-(5-carboxypentylamino)-4-oxobutyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate
CID 122589460
4-[(4-methylphenyl)sulfonyl-(10-propylacridin-10-ium-9-carbonyl)amino]butanoic acid
CID 122589476
2-acetamido-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid
CID 18628327
2-[(2-bromoacetyl)amino]-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid
CID 18961443
3-[9-[(4-methylphenyl)sulfonyl-[4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)butyl]carbamoyl]acridin-10-ium-10-yl]propane-1-sulfonic acid;3-[9-[(4-methylphenyl)sulfonyl-(4-oxopentyl)carbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate;4-[(4-methylphenyl)sulfonyl-[10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]amino]butanoic acid;(2,3,4,5,6-pentafluorophenyl) acetate
CID 157240185
N-(4-methylphenyl)sulfonyl-N-[4-oxo-4-[[6-oxo-6-(propan-2-ylamino)hexyl]amino]butyl]-10-prop-2-ynylacridin-10-ium-9-carboxamide
CID 145224994
4-[[10-[4-[methyl-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]butyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid
CID 167703419
3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-2-(prop-1-en-2-yloxycarbonylamino)propanoic acid
CID 89334749
4-[[10-[4-[(4-aminocyclohexyl)amino]butyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid
CID 167597512
3-[9-[[4-[2-[6-[5-[[(Z)-2-cyano-3-hydroxyhept-2-en-6-ynoyl]amino]-2-(trifluoromethyl)phenoxy]hexanoylamino]ethylamino]-4-oxobutyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate;3-[9-[[4-[4-[2-[6-[5-[[(Z)-2-cyano-3-hydroxyhept-2-en-6-ynoyl]amino]-2-(trifluoromethyl)phenoxy]hexanoylamino]ethylamino]-4-oxobutyl]phenyl]sulfonyl-(3-sulfopropyl)carbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate
CID 157302117
(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]propanoic acid;hydrochloride
CID 71310788
4-[acridine-9-carbonyl-(4-methylphenyl)sulfonylamino]butanoic acid
CID 122589480

Frequently Asked Questions

What is the IUPAC name of 3-[9-[[4-[[1-carboxy-2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]ethyl]amino]-4-oxobutyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate?
The IUPAC name of 3-[9-[[4-[[1-carboxy-2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]ethyl]amino]-4-oxobutyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate (CID 170458091) is 3-[9-[[4-[[1-carboxy-2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]ethyl]amino]-4-oxobutyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[9-[[4-[[1-carboxy-2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]ethyl]amino]-4-oxobutyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate?
The canonical SMILES for 3-[9-[[4-[[1-carboxy-2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]ethyl]amino]-4-oxobutyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate is Cc1ccc(S(=O)(=O)N(CCCC(=O)NC(Cc2cc(I)c(Oc3ccc(O)c(I)c3)c(I)c2)C(=O)O)C(=O)c2c3ccccc3[n+](CCCS(=O)(=O)[O-])c3ccccc23)cc1.
What is the InChIKey of 3-[9-[[4-[[1-carboxy-2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]ethyl]amino]-4-oxobutyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate?
The InChIKey is AZBOHPMZJBVROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38I3N3O11S2/c1-26-13-16-29(17-14-26)62(58,59)49(42(52)40-30-8-2-4-10-36(30)48(19-7-21-61(55,56)57)37-11-5-3-9-31(37)40)20-6-12-39(51)47-35(43(53)54)24-27-22-33(45)41(34(46)23-27)60-28-15-18-38(50)32(44)25-28/h2-5,8-11,13-18,22-23,25,35H,6-7,12,19-21,24H2,1H3,(H3-,47,50,51,53,54,55,56,57).
What are the key properties of 3-[9-[[4-[[1-carboxy-2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]ethyl]amino]-4-oxobutyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate?
3-[9-[[4-[[1-carboxy-2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]ethyl]amino]-4-oxobutyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate has a molecular weight of 1217.63 g/mol, XLogP of 7.26, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[[4-[[1-carboxy-2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]ethyl]amino]-4-oxobutyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate is sourced from PubChem (CID 170458091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).