bis(N-[2-(diethylamino)ethyl]-3-iodo-9-oxo-10H-acridine-4-carboxamide);2-(3-iodo-2-methoxycarbonylanilino)benzoic acid;methyl 2-amino-6-iodobenzoate;methyl 3-iodo-9-oxo-10H-acridine-4-carboxylate;2-phenyliodoniobenzoate;sulfuric acid;hydrochloride

C91H86ClI6N9O19S — CID 159063199

IUPACbis(N-[2-(diethylamino)ethyl]-3-iodo-9-oxo-10H-acridine-4-carboxamide);2-(3-iodo-2-methoxycarbonylanilino)benzoic acid;methyl 2-amino-6-iodobenzoate;methyl 3-iodo-9-oxo-10H-acridine-4-carboxylate;2-phenyliodoniobenzoate;sulfuric acid;hydrochloride
SMILESCCN(CC)CCNC(=O)c1c(I)ccc2c(=O)c3ccccc3[nH]c12.CCN(CC)CCNC(=O)c1c(I)ccc2c(=O)c3ccccc3[nH]c12.COC(=O)c1c(I)ccc2c(=O)c3ccccc3[nH]c12.COC(=O)c1c(I)cccc1Nc1ccccc1C(=O)O.COC(=O)c1c(N)cccc1I.Cl.O=C([O-])c1ccccc1[I+]c1ccccc1.O=S(=O)(O)O
InChIInChI=1S/2C20H22IN3O2.C15H12INO4.C15H10INO3.C13H9IO2.C8H8INO2.ClH.H2O4S/c2*1-3-24(4-2)12-11-22-20(26)17-15(21)10-9-14-18(17)23-16-8-6-5-7-13(16)19(14)25;1-21-15(20)13-10(16)6-4-8-12(13)17-11-7-3-2-5-9(11)14(18)19;1-20-15(19)12-10(16)7-6-9-13(12)17-11-5-3-2-4-8(11)14(9)18;15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10;1-12-8(11)7-5(9)3-2-4-6(7)10;;1-5(2,3)4/h2*5-10H,3-4,11-12H2,1-2H3,(H,22,26)(H,23,25);2-8,17H,1H3,(H,18,19);2-7H,1H3,(H,17,18);1-9H;2-4H,10H2,1H3;1H;(H2,1,2,3,4)
InChIKeyZGGHUOMOWPXEIS-UHFFFAOYSA-N
MW2438.68 g/mol
LogP12.91
Rot. Bonds21

About bis(N-[2-(diethylamino)ethyl]-3-iodo-9-oxo-10H-acridine-4-carboxamide);2-(3-iodo-2-methoxycarbonylanilino)benzoic acid;methyl 2-amino-6-iodobenzoate;methyl 3-iodo-9-oxo-10H-acridine-4-carboxylate;2-phenyliodoniobenzoate;sulfuric acid;hydrochloride

bis(N-[2-(diethylamino)ethyl]-3-iodo-9-oxo-10H-acridine-4-carboxamide);2-(3-iodo-2-methoxycarbonylanilino)benzoic acid;methyl 2-amino-6-iodobenzoate;methyl 3-iodo-9-oxo-10H-acridine-4-carboxylate;2-phenyliodoniobenzoate;sulfuric acid;hydrochloride (PubChem CID 159063199) has the molecular formula C91H86ClI6N9O19S and a molecular weight of 2438.68 g/mol. Its IUPAC name is bis(N-[2-(diethylamino)ethyl]-3-iodo-9-oxo-10H-acridine-4-carboxamide);2-(3-iodo-2-methoxycarbonylanilino)benzoic acid;methyl 2-amino-6-iodobenzoate;methyl 3-iodo-9-oxo-10H-acridine-4-carboxylate;2-phenyliodoniobenzoate;sulfuric acid;hydrochloride.

Molecular Properties

Compound Namebis(N-[2-(diethylamino)ethyl]-3-iodo-9-oxo-10H-acridine-4-carboxamide);2-(3-iodo-2-methoxycarbonylanilino)benzoic acid;methyl 2-amino-6-iodobenzoate;methyl 3-iodo-9-oxo-10H-acridine-4-carboxylate;2-phenyliodoniobenzoate;sulfuric acid;hydrochloride
PubChem CID159063199
Molecular FormulaC91H86ClI6N9O19S
Molecular Weight2438.68 g/mol
Exact Mass2436.97
IUPAC Namebis(N-[2-(diethylamino)ethyl]-3-iodo-9-oxo-10H-acridine-4-carboxamide);2-(3-iodo-2-methoxycarbonylanilino)benzoic acid;methyl 2-amino-6-iodobenzoate;methyl 3-iodo-9-oxo-10H-acridine-4-carboxylate;2-phenyliodoniobenzoate;sulfuric acid;hydrochloride
SMILESCCN(CC)CCNC(=O)c1c(I)ccc2c(=O)c3ccccc3[nH]c12.CCN(CC)CCNC(=O)c1c(I)ccc2c(=O)c3ccccc3[nH]c12.COC(=O)c1c(I)ccc2c(=O)c3ccccc3[nH]c12.COC(=O)c1c(I)cccc1Nc1ccccc1C(=O)O.COC(=O)c1c(N)cccc1I.Cl.O=C([O-])c1ccccc1[I+]c1ccccc1.O=S(=O)(O)O
InChIInChI=1S/2C20H22IN3O2.C15H12INO4.C15H10INO3.C13H9IO2.C8H8INO2.ClH.H2O4S/c2*1-3-24(4-2)12-11-22-20(26)17-15(21)10-9-14-18(17)23-16-8-6-5-7-13(16)19(14)25;1-21-15(20)13-10(16)6-4-8-12(13)17-11-7-3-2-5-9(11)14(18)19;1-20-15(19)12-10(16)7-6-9-13(12)17-11-5-3-2-4-8(11)14(9)18;15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10;1-12-8(11)7-5(9)3-2-4-6(7)10;;1-5(2,3)4/h2*5-10H,3-4,11-12H2,1-2H3,(H,22,26)(H,23,25);2-8,17H,1H3,(H,18,19);2-7H,1H3,(H,17,18);1-9H;2-4H,10H2,1H3;1H;(H2,1,2,3,4)
InChIKeyZGGHUOMOWPXEIS-UHFFFAOYSA-N
XLogP12.91
TPSA432.24 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds21
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002438.68
LogP ≤ 512.91
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(N-[2-(diethylamino)ethyl]-3-iodo-9-oxo-10H-acridine-4-carboxamide);2-(3-iodo-2-methoxycarbonylanilino)benzoic acid;methyl 2-amino-6-iodobenzoate;methyl 3-iodo-9-oxo-10H-acridine-4-carboxylate;2-phenyliodoniobenzoate;sulfuric acid;hydrochloride?
The IUPAC name of bis(N-[2-(diethylamino)ethyl]-3-iodo-9-oxo-10H-acridine-4-carboxamide);2-(3-iodo-2-methoxycarbonylanilino)benzoic acid;methyl 2-amino-6-iodobenzoate;methyl 3-iodo-9-oxo-10H-acridine-4-carboxylate;2-phenyliodoniobenzoate;sulfuric acid;hydrochloride (CID 159063199) is bis(N-[2-(diethylamino)ethyl]-3-iodo-9-oxo-10H-acridine-4-carboxamide);2-(3-iodo-2-methoxycarbonylanilino)benzoic acid;methyl 2-amino-6-iodobenzoate;methyl 3-iodo-9-oxo-10H-acridine-4-carboxylate;2-phenyliodoniobenzoate;sulfuric acid;hydrochloride.
What is the SMILES notation for bis(N-[2-(diethylamino)ethyl]-3-iodo-9-oxo-10H-acridine-4-carboxamide);2-(3-iodo-2-methoxycarbonylanilino)benzoic acid;methyl 2-amino-6-iodobenzoate;methyl 3-iodo-9-oxo-10H-acridine-4-carboxylate;2-phenyliodoniobenzoate;sulfuric acid;hydrochloride?
The canonical SMILES for bis(N-[2-(diethylamino)ethyl]-3-iodo-9-oxo-10H-acridine-4-carboxamide);2-(3-iodo-2-methoxycarbonylanilino)benzoic acid;methyl 2-amino-6-iodobenzoate;methyl 3-iodo-9-oxo-10H-acridine-4-carboxylate;2-phenyliodoniobenzoate;sulfuric acid;hydrochloride is CCN(CC)CCNC(=O)c1c(I)ccc2c(=O)c3ccccc3[nH]c12.CCN(CC)CCNC(=O)c1c(I)ccc2c(=O)c3ccccc3[nH]c12.COC(=O)c1c(I)ccc2c(=O)c3ccccc3[nH]c12.COC(=O)c1c(I)cccc1Nc1ccccc1C(=O)O.COC(=O)c1c(N)cccc1I.Cl.O=C([O-])c1ccccc1[I+]c1ccccc1.O=S(=O)(O)O.
What is the InChIKey of bis(N-[2-(diethylamino)ethyl]-3-iodo-9-oxo-10H-acridine-4-carboxamide);2-(3-iodo-2-methoxycarbonylanilino)benzoic acid;methyl 2-amino-6-iodobenzoate;methyl 3-iodo-9-oxo-10H-acridine-4-carboxylate;2-phenyliodoniobenzoate;sulfuric acid;hydrochloride?
The InChIKey is ZGGHUOMOWPXEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H22IN3O2.C15H12INO4.C15H10INO3.C13H9IO2.C8H8INO2.ClH.H2O4S/c2*1-3-24(4-2)12-11-22-20(26)17-15(21)10-9-14-18(17)23-16-8-6-5-7-13(16)19(14)25;1-21-15(20)13-10(16)6-4-8-12(13)17-11-7-3-2-5-9(11)14(18)19;1-20-15(19)12-10(16)7-6-9-13(12)17-11-5-3-2-4-8(11)14(9)18;15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10;1-12-8(11)7-5(9)3-2-4-6(7)10;;1-5(2,3)4/h2*5-10H,3-4,11-12H2,1-2H3,(H,22,26)(H,23,25);2-8,17H,1H3,(H,18,19);2-7H,1H3,(H,17,18);1-9H;2-4H,10H2,1H3;1H;(H2,1,2,3,4).
What are the key properties of bis(N-[2-(diethylamino)ethyl]-3-iodo-9-oxo-10H-acridine-4-carboxamide);2-(3-iodo-2-methoxycarbonylanilino)benzoic acid;methyl 2-amino-6-iodobenzoate;methyl 3-iodo-9-oxo-10H-acridine-4-carboxylate;2-phenyliodoniobenzoate;sulfuric acid;hydrochloride?
bis(N-[2-(diethylamino)ethyl]-3-iodo-9-oxo-10H-acridine-4-carboxamide);2-(3-iodo-2-methoxycarbonylanilino)benzoic acid;methyl 2-amino-6-iodobenzoate;methyl 3-iodo-9-oxo-10H-acridine-4-carboxylate;2-phenyliodoniobenzoate;sulfuric acid;hydrochloride has a molecular weight of 2438.68 g/mol, XLogP of 12.91, 21 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[2-(diethylamino)ethyl]-3-iodo-9-oxo-10H-acridine-4-carboxamide);2-(3-iodo-2-methoxycarbonylanilino)benzoic acid;methyl 2-amino-6-iodobenzoate;methyl 3-iodo-9-oxo-10H-acridine-4-carboxylate;2-phenyliodoniobenzoate;sulfuric acid;hydrochloride is sourced from PubChem (CID 159063199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).