[4-[dimethylcarbamoyl(methyl)amino]phenyl]-[6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]iodanium;tris([4-[dimethylcarbamoyl(methyl)amino]phenyl]-[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]iodanium);N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyridine-2-carboxamide;bis(4-methylbenzenesulfonate);trifluoromethanesulfonate;bromide

C127H120BrF3I4N24O26S8 — CID 158402567

IUPAC[4-[dimethylcarbamoyl(methyl)amino]phenyl]-[6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]iodanium;tris([4-[dimethylcarbamoyl(methyl)amino]phenyl]-[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]iodanium);N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyridine-2-carboxamide;bis(4-methylbenzenesulfonate);trifluoromethanesulfonate;bromide
SMILESCCOCOc1ccc2nc(NC(=O)c3ccc([I+]c4ccc(N(C)C(=O)N(C)C)cc4)cn3)sc2c1.COc1ccc2nc(NC(=O)c3ccc([I+]c4ccc(N(C)C(=O)N(C)C)cc4)cn3)sc2c1.COc1ccc2nc(NC(=O)c3ccc([I+]c4ccc(N(C)C(=O)N(C)C)cc4)cn3)sc2c1.COc1ccc2nc(NC(=O)c3ccc([I+]c4ccc(N(C)C(=O)N(C)C)cc4)cn3)sc2c1.COc1ccc2nc(NC(=O)c3ccc([N+](=O)[O-])cn3)sc2c1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.O=S(=O)([O-])C(F)(F)F.[Br-]
InChIInChI=1S/C26H26IN5O4S.3C24H22IN5O3S.C14H10N4O4S.2C7H8O3S.CHF3O3S.BrH/c1-5-35-16-36-20-11-13-21-23(14-20)37-25(29-21)30-24(33)22-12-8-18(15-28-22)27-17-6-9-19(10-7-17)32(4)26(34)31(2)3;3*1-29(2)24(32)30(3)17-8-5-15(6-9-17)25-16-7-11-20(26-14-16)22(31)28-23-27-19-12-10-18(33-4)13-21(19)34-23;1-22-9-3-5-10-12(6-9)23-14(16-10)17-13(19)11-4-2-8(7-15-11)18(20)21;2*1-6-2-4-7(5-3-6)11(8,9)10;2-1(3,4)8(5,6)7;/h6-15H,5,16H2,1-4H3;3*5-14H,1-4H3;2-7H,1H3,(H,16,17,19);2*2-5H,1H3,(H,8,9,10);(H,5,6,7);1H
InChIKeyBUDUXLOIGZZYIK-UHFFFAOYSA-N
MW3299.55 g/mol
LogP6.87
Rot. Bonds33

About [4-[dimethylcarbamoyl(methyl)amino]phenyl]-[6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]iodanium;tris([4-[dimethylcarbamoyl(methyl)amino]phenyl]-[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]iodanium);N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyridine-2-carboxamide;bis(4-methylbenzenesulfonate);trifluoromethanesulfonate;bromide

[4-[dimethylcarbamoyl(methyl)amino]phenyl]-[6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]iodanium;tris([4-[dimethylcarbamoyl(methyl)amino]phenyl]-[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]iodanium);N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyridine-2-carboxamide;bis(4-methylbenzenesulfonate);trifluoromethanesulfonate;bromide (PubChem CID 158402567) has the molecular formula C127H120BrF3I4N24O26S8 and a molecular weight of 3299.55 g/mol. Its IUPAC name is [4-[dimethylcarbamoyl(methyl)amino]phenyl]-[6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]iodanium;tris([4-[dimethylcarbamoyl(methyl)amino]phenyl]-[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]iodanium);N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyridine-2-carboxamide;bis(4-methylbenzenesulfonate);trifluoromethanesulfonate;bromide.

Molecular Properties

Compound Name[4-[dimethylcarbamoyl(methyl)amino]phenyl]-[6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]iodanium;tris([4-[dimethylcarbamoyl(methyl)amino]phenyl]-[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]iodanium);N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyridine-2-carboxamide;bis(4-methylbenzenesulfonate);trifluoromethanesulfonate;bromide
PubChem CID158402567
Molecular FormulaC127H120BrF3I4N24O26S8
Molecular Weight3299.55 g/mol
Exact Mass3296.19
IUPAC Name[4-[dimethylcarbamoyl(methyl)amino]phenyl]-[6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]iodanium;tris([4-[dimethylcarbamoyl(methyl)amino]phenyl]-[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]iodanium);N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyridine-2-carboxamide;bis(4-methylbenzenesulfonate);trifluoromethanesulfonate;bromide
SMILESCCOCOc1ccc2nc(NC(=O)c3ccc([I+]c4ccc(N(C)C(=O)N(C)C)cc4)cn3)sc2c1.COc1ccc2nc(NC(=O)c3ccc([I+]c4ccc(N(C)C(=O)N(C)C)cc4)cn3)sc2c1.COc1ccc2nc(NC(=O)c3ccc([I+]c4ccc(N(C)C(=O)N(C)C)cc4)cn3)sc2c1.COc1ccc2nc(NC(=O)c3ccc([I+]c4ccc(N(C)C(=O)N(C)C)cc4)cn3)sc2c1.COc1ccc2nc(NC(=O)c3ccc([N+](=O)[O-])cn3)sc2c1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.O=S(=O)([O-])C(F)(F)F.[Br-]
InChIInChI=1S/C26H26IN5O4S.3C24H22IN5O3S.C14H10N4O4S.2C7H8O3S.CHF3O3S.BrH/c1-5-35-16-36-20-11-13-21-23(14-20)37-25(29-21)30-24(33)22-12-8-18(15-28-22)27-17-6-9-19(10-7-17)32(4)26(34)31(2)3;3*1-29(2)24(32)30(3)17-8-5-15(6-9-17)25-16-7-11-20(26-14-16)22(31)28-23-27-19-12-10-18(33-4)13-21(19)34-23;1-22-9-3-5-10-12(6-9)23-14(16-10)17-13(19)11-4-2-8(7-15-11)18(20)21;2*1-6-2-4-7(5-3-6)11(8,9)10;2-1(3,4)8(5,6)7;/h6-15H,5,16H2,1-4H3;3*5-14H,1-4H3;2-7H,1H3,(H,16,17,19);2*2-5H,1H3,(H,8,9,10);(H,5,6,7);1H
InChIKeyBUDUXLOIGZZYIK-UHFFFAOYSA-N
XLogP6.87
TPSA638.72 Ų
H-Bond Donors5
H-Bond Acceptors41
Rotatable Bonds33
Heavy Atoms193
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003299.55
LogP ≤ 56.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-[dimethylcarbamoyl(methyl)amino]phenyl]-[6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]iodanium;tris([4-[dimethylcarbamoyl(methyl)amino]phenyl]-[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]iodanium);N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyridine-2-carboxamide;bis(4-methylbenzenesulfonate);trifluoromethanesulfonate;bromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[dimethylcarbamoyl(methyl)amino]phenyl]-[6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]iodanium;tris([4-[dimethylcarbamoyl(methyl)amino]phenyl]-[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]iodanium);N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyridine-2-carboxamide;bis(4-methylbenzenesulfonate);trifluoromethanesulfonate;bromide?
The IUPAC name of [4-[dimethylcarbamoyl(methyl)amino]phenyl]-[6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]iodanium;tris([4-[dimethylcarbamoyl(methyl)amino]phenyl]-[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]iodanium);N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyridine-2-carboxamide;bis(4-methylbenzenesulfonate);trifluoromethanesulfonate;bromide (CID 158402567) is [4-[dimethylcarbamoyl(methyl)amino]phenyl]-[6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]iodanium;tris([4-[dimethylcarbamoyl(methyl)amino]phenyl]-[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]iodanium);N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyridine-2-carboxamide;bis(4-methylbenzenesulfonate);trifluoromethanesulfonate;bromide.
What is the SMILES notation for [4-[dimethylcarbamoyl(methyl)amino]phenyl]-[6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]iodanium;tris([4-[dimethylcarbamoyl(methyl)amino]phenyl]-[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]iodanium);N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyridine-2-carboxamide;bis(4-methylbenzenesulfonate);trifluoromethanesulfonate;bromide?
The canonical SMILES for [4-[dimethylcarbamoyl(methyl)amino]phenyl]-[6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]iodanium;tris([4-[dimethylcarbamoyl(methyl)amino]phenyl]-[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]iodanium);N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyridine-2-carboxamide;bis(4-methylbenzenesulfonate);trifluoromethanesulfonate;bromide is CCOCOc1ccc2nc(NC(=O)c3ccc([I+]c4ccc(N(C)C(=O)N(C)C)cc4)cn3)sc2c1.COc1ccc2nc(NC(=O)c3ccc([I+]c4ccc(N(C)C(=O)N(C)C)cc4)cn3)sc2c1.COc1ccc2nc(NC(=O)c3ccc([I+]c4ccc(N(C)C(=O)N(C)C)cc4)cn3)sc2c1.COc1ccc2nc(NC(=O)c3ccc([I+]c4ccc(N(C)C(=O)N(C)C)cc4)cn3)sc2c1.COc1ccc2nc(NC(=O)c3ccc([N+](=O)[O-])cn3)sc2c1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.O=S(=O)([O-])C(F)(F)F.[Br-].
What is the InChIKey of [4-[dimethylcarbamoyl(methyl)amino]phenyl]-[6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]iodanium;tris([4-[dimethylcarbamoyl(methyl)amino]phenyl]-[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]iodanium);N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyridine-2-carboxamide;bis(4-methylbenzenesulfonate);trifluoromethanesulfonate;bromide?
The InChIKey is BUDUXLOIGZZYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26IN5O4S.3C24H22IN5O3S.C14H10N4O4S.2C7H8O3S.CHF3O3S.BrH/c1-5-35-16-36-20-11-13-21-23(14-20)37-25(29-21)30-24(33)22-12-8-18(15-28-22)27-17-6-9-19(10-7-17)32(4)26(34)31(2)3;3*1-29(2)24(32)30(3)17-8-5-15(6-9-17)25-16-7-11-20(26-14-16)22(31)28-23-27-19-12-10-18(33-4)13-21(19)34-23;1-22-9-3-5-10-12(6-9)23-14(16-10)17-13(19)11-4-2-8(7-15-11)18(20)21;2*1-6-2-4-7(5-3-6)11(8,9)10;2-1(3,4)8(5,6)7;/h6-15H,5,16H2,1-4H3;3*5-14H,1-4H3;2-7H,1H3,(H,16,17,19);2*2-5H,1H3,(H,8,9,10);(H,5,6,7);1H.
What are the key properties of [4-[dimethylcarbamoyl(methyl)amino]phenyl]-[6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]iodanium;tris([4-[dimethylcarbamoyl(methyl)amino]phenyl]-[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]iodanium);N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyridine-2-carboxamide;bis(4-methylbenzenesulfonate);trifluoromethanesulfonate;bromide?
[4-[dimethylcarbamoyl(methyl)amino]phenyl]-[6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]iodanium;tris([4-[dimethylcarbamoyl(methyl)amino]phenyl]-[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]iodanium);N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyridine-2-carboxamide;bis(4-methylbenzenesulfonate);trifluoromethanesulfonate;bromide has a molecular weight of 3299.55 g/mol, XLogP of 6.87, 33 rotatable bonds, 5 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[dimethylcarbamoyl(methyl)amino]phenyl]-[6-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]-3-pyridinyl]iodanium;tris([4-[dimethylcarbamoyl(methyl)amino]phenyl]-[6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]iodanium);N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyridine-2-carboxamide;bis(4-methylbenzenesulfonate);trifluoromethanesulfonate;bromide is sourced from PubChem (CID 158402567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).