3-[(4-amino-3-carbamoyl-9,10-dioxoanthracen-1-yl)amino]propyl-trimethylazanium;3-[(4-amino-3-ethoxycarbonyl-9,10-dioxoanthracen-1-yl)amino]propyl-ethyl-dimethylazanium;3-[[4-amino-3-(2-hydroxyethylcarbamoyl)-9,10-dioxoanthracen-1-yl]amino]propyl-trimethylazanium;2-(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)oxyethyl-trimethylazanium;methyl sulfate;iodide

C91H116IN13O26S3 — CID 157053874

IUPAC3-[(4-amino-3-carbamoyl-9,10-dioxoanthracen-1-yl)amino]propyl-trimethylazanium;3-[(4-amino-3-ethoxycarbonyl-9,10-dioxoanthracen-1-yl)amino]propyl-ethyl-dimethylazanium;3-[[4-amino-3-(2-hydroxyethylcarbamoyl)-9,10-dioxoanthracen-1-yl]amino]propyl-trimethylazanium;2-(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)oxyethyl-trimethylazanium;methyl sulfate;iodide
SMILESCCOC(=O)c1cc(NCCC[N+](C)(C)CC)c2c(c1N)C(=O)c1ccccc1C2=O.COS(=O)(=O)[O-].COS(=O)(=O)[O-].COS(=O)(=O)[O-].C[N+](C)(C)CCCNc1cc(C(=O)NCCO)c(N)c2c1C(=O)c1ccccc1C2=O.C[N+](C)(C)CCCNc1cc(C(N)=O)c(N)c2c1C(=O)c1ccccc1C2=O.Cc1cc(OCC[N+](C)(C)C)c2c(c1N)C(=O)c1ccccc1C2=O.[I-]
InChIInChI=1S/C24H29N3O4.C23H28N4O4.C21H24N4O3.C20H22N2O3.3CH4O4S.HI/c1-5-27(3,4)13-9-12-26-18-14-17(24(30)31-6-2)21(25)20-19(18)22(28)15-10-7-8-11-16(15)23(20)29;1-27(2,3)11-6-9-25-17-13-16(23(31)26-10-12-28)20(24)19-18(17)21(29)14-7-4-5-8-15(14)22(19)30;1-25(2,3)10-6-9-24-15-11-14(21(23)28)18(22)17-16(15)19(26)12-7-4-5-8-13(12)20(17)27;1-12-11-15(25-10-9-22(2,3)4)16-17(18(12)21)20(24)14-8-6-5-7-13(14)19(16)23;3*1-5-6(2,3)4;/h7-8,10-11,14H,5-6,9,12-13H2,1-4H3,(H2-,25,26,28,29,30);4-5,7-8,13,28H,6,9-12H2,1-3H3,(H3-,24,25,26,29,30,31);4-5,7-8,11H,6,9-10H2,1-3H3,(H4-,22,23,24,26,27,28);5-8,11H,9-10H2,1-4H3,(H-,21,24);3*1H3,(H,2,3,4);1H
InChIKeyIPNZGNPYLRYLHP-UHFFFAOYSA-N
MW2031.10 g/mol
LogP2.77
Rot. Bonds29

About 3-[(4-amino-3-carbamoyl-9,10-dioxoanthracen-1-yl)amino]propyl-trimethylazanium;3-[(4-amino-3-ethoxycarbonyl-9,10-dioxoanthracen-1-yl)amino]propyl-ethyl-dimethylazanium;3-[[4-amino-3-(2-hydroxyethylcarbamoyl)-9,10-dioxoanthracen-1-yl]amino]propyl-trimethylazanium;2-(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)oxyethyl-trimethylazanium;methyl sulfate;iodide

3-[(4-amino-3-carbamoyl-9,10-dioxoanthracen-1-yl)amino]propyl-trimethylazanium;3-[(4-amino-3-ethoxycarbonyl-9,10-dioxoanthracen-1-yl)amino]propyl-ethyl-dimethylazanium;3-[[4-amino-3-(2-hydroxyethylcarbamoyl)-9,10-dioxoanthracen-1-yl]amino]propyl-trimethylazanium;2-(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)oxyethyl-trimethylazanium;methyl sulfate;iodide (PubChem CID 157053874) has the molecular formula C91H116IN13O26S3 and a molecular weight of 2031.10 g/mol. Its IUPAC name is 3-[(4-amino-3-carbamoyl-9,10-dioxoanthracen-1-yl)amino]propyl-trimethylazanium;3-[(4-amino-3-ethoxycarbonyl-9,10-dioxoanthracen-1-yl)amino]propyl-ethyl-dimethylazanium;3-[[4-amino-3-(2-hydroxyethylcarbamoyl)-9,10-dioxoanthracen-1-yl]amino]propyl-trimethylazanium;2-(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)oxyethyl-trimethylazanium;methyl sulfate;iodide.

Molecular Properties

Compound Name3-[(4-amino-3-carbamoyl-9,10-dioxoanthracen-1-yl)amino]propyl-trimethylazanium;3-[(4-amino-3-ethoxycarbonyl-9,10-dioxoanthracen-1-yl)amino]propyl-ethyl-dimethylazanium;3-[[4-amino-3-(2-hydroxyethylcarbamoyl)-9,10-dioxoanthracen-1-yl]amino]propyl-trimethylazanium;2-(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)oxyethyl-trimethylazanium;methyl sulfate;iodide
PubChem CID157053874
Molecular FormulaC91H116IN13O26S3
Molecular Weight2031.10 g/mol
Exact Mass2029.64
IUPAC Name3-[(4-amino-3-carbamoyl-9,10-dioxoanthracen-1-yl)amino]propyl-trimethylazanium;3-[(4-amino-3-ethoxycarbonyl-9,10-dioxoanthracen-1-yl)amino]propyl-ethyl-dimethylazanium;3-[[4-amino-3-(2-hydroxyethylcarbamoyl)-9,10-dioxoanthracen-1-yl]amino]propyl-trimethylazanium;2-(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)oxyethyl-trimethylazanium;methyl sulfate;iodide
SMILESCCOC(=O)c1cc(NCCC[N+](C)(C)CC)c2c(c1N)C(=O)c1ccccc1C2=O.COS(=O)(=O)[O-].COS(=O)(=O)[O-].COS(=O)(=O)[O-].C[N+](C)(C)CCCNc1cc(C(=O)NCCO)c(N)c2c1C(=O)c1ccccc1C2=O.C[N+](C)(C)CCCNc1cc(C(N)=O)c(N)c2c1C(=O)c1ccccc1C2=O.Cc1cc(OCC[N+](C)(C)C)c2c(c1N)C(=O)c1ccccc1C2=O.[I-]
InChIInChI=1S/C24H29N3O4.C23H28N4O4.C21H24N4O3.C20H22N2O3.3CH4O4S.HI/c1-5-27(3,4)13-9-12-26-18-14-17(24(30)31-6-2)21(25)20-19(18)22(28)15-10-7-8-11-16(15)23(20)29;1-27(2,3)11-6-9-25-17-13-16(23(31)26-10-12-28)20(24)19-18(17)21(29)14-7-4-5-8-15(14)22(19)30;1-25(2,3)10-6-9-24-15-11-14(21(23)28)18(22)17-16(15)19(26)12-7-4-5-8-13(12)20(17)27;1-12-11-15(25-10-9-22(2,3)4)16-17(18(12)21)20(24)14-8-6-5-7-13(14)19(16)23;3*1-5-6(2,3)4;/h7-8,10-11,14H,5-6,9,12-13H2,1-4H3,(H2-,25,26,28,29,30);4-5,7-8,13,28H,6,9-12H2,1-3H3,(H3-,24,25,26,29,30,31);4-5,7-8,11H,6,9-10H2,1-3H3,(H4-,22,23,24,26,27,28);5-8,11H,9-10H2,1-4H3,(H-,21,24);3*1H3,(H,2,3,4);1H
InChIKeyIPNZGNPYLRYLHP-UHFFFAOYSA-N
XLogP2.77
TPSA603.97 Ų
H-Bond Donors10
H-Bond Acceptors33
Rotatable Bonds29
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002031.10
LogP ≤ 52.77
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3-[(4-amino-3-carbamoyl-9,10-dioxoanthracen-1-yl)amino]propyl-trimethylazanium;3-[(4-amino-3-ethoxycarbonyl-9,10-dioxoanthracen-1-yl)amino]propyl-ethyl-dimethylazanium;3-[[4-amino-3-(2-hydroxyethylcarbamoyl)-9,10-dioxoanthracen-1-yl]amino]propyl-trimethylazanium;2-(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)oxyethyl-trimethylazanium;methyl sulfate;iodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-3-carbamoyl-9,10-dioxoanthracen-1-yl)amino]propyl-trimethylazanium;3-[(4-amino-3-ethoxycarbonyl-9,10-dioxoanthracen-1-yl)amino]propyl-ethyl-dimethylazanium;3-[[4-amino-3-(2-hydroxyethylcarbamoyl)-9,10-dioxoanthracen-1-yl]amino]propyl-trimethylazanium;2-(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)oxyethyl-trimethylazanium;methyl sulfate;iodide?
The IUPAC name of 3-[(4-amino-3-carbamoyl-9,10-dioxoanthracen-1-yl)amino]propyl-trimethylazanium;3-[(4-amino-3-ethoxycarbonyl-9,10-dioxoanthracen-1-yl)amino]propyl-ethyl-dimethylazanium;3-[[4-amino-3-(2-hydroxyethylcarbamoyl)-9,10-dioxoanthracen-1-yl]amino]propyl-trimethylazanium;2-(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)oxyethyl-trimethylazanium;methyl sulfate;iodide (CID 157053874) is 3-[(4-amino-3-carbamoyl-9,10-dioxoanthracen-1-yl)amino]propyl-trimethylazanium;3-[(4-amino-3-ethoxycarbonyl-9,10-dioxoanthracen-1-yl)amino]propyl-ethyl-dimethylazanium;3-[[4-amino-3-(2-hydroxyethylcarbamoyl)-9,10-dioxoanthracen-1-yl]amino]propyl-trimethylazanium;2-(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)oxyethyl-trimethylazanium;methyl sulfate;iodide.
What is the SMILES notation for 3-[(4-amino-3-carbamoyl-9,10-dioxoanthracen-1-yl)amino]propyl-trimethylazanium;3-[(4-amino-3-ethoxycarbonyl-9,10-dioxoanthracen-1-yl)amino]propyl-ethyl-dimethylazanium;3-[[4-amino-3-(2-hydroxyethylcarbamoyl)-9,10-dioxoanthracen-1-yl]amino]propyl-trimethylazanium;2-(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)oxyethyl-trimethylazanium;methyl sulfate;iodide?
The canonical SMILES for 3-[(4-amino-3-carbamoyl-9,10-dioxoanthracen-1-yl)amino]propyl-trimethylazanium;3-[(4-amino-3-ethoxycarbonyl-9,10-dioxoanthracen-1-yl)amino]propyl-ethyl-dimethylazanium;3-[[4-amino-3-(2-hydroxyethylcarbamoyl)-9,10-dioxoanthracen-1-yl]amino]propyl-trimethylazanium;2-(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)oxyethyl-trimethylazanium;methyl sulfate;iodide is CCOC(=O)c1cc(NCCC[N+](C)(C)CC)c2c(c1N)C(=O)c1ccccc1C2=O.COS(=O)(=O)[O-].COS(=O)(=O)[O-].COS(=O)(=O)[O-].C[N+](C)(C)CCCNc1cc(C(=O)NCCO)c(N)c2c1C(=O)c1ccccc1C2=O.C[N+](C)(C)CCCNc1cc(C(N)=O)c(N)c2c1C(=O)c1ccccc1C2=O.Cc1cc(OCC[N+](C)(C)C)c2c(c1N)C(=O)c1ccccc1C2=O.[I-].
What is the InChIKey of 3-[(4-amino-3-carbamoyl-9,10-dioxoanthracen-1-yl)amino]propyl-trimethylazanium;3-[(4-amino-3-ethoxycarbonyl-9,10-dioxoanthracen-1-yl)amino]propyl-ethyl-dimethylazanium;3-[[4-amino-3-(2-hydroxyethylcarbamoyl)-9,10-dioxoanthracen-1-yl]amino]propyl-trimethylazanium;2-(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)oxyethyl-trimethylazanium;methyl sulfate;iodide?
The InChIKey is IPNZGNPYLRYLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4.C23H28N4O4.C21H24N4O3.C20H22N2O3.3CH4O4S.HI/c1-5-27(3,4)13-9-12-26-18-14-17(24(30)31-6-2)21(25)20-19(18)22(28)15-10-7-8-11-16(15)23(20)29;1-27(2,3)11-6-9-25-17-13-16(23(31)26-10-12-28)20(24)19-18(17)21(29)14-7-4-5-8-15(14)22(19)30;1-25(2,3)10-6-9-24-15-11-14(21(23)28)18(22)17-16(15)19(26)12-7-4-5-8-13(12)20(17)27;1-12-11-15(25-10-9-22(2,3)4)16-17(18(12)21)20(24)14-8-6-5-7-13(14)19(16)23;3*1-5-6(2,3)4;/h7-8,10-11,14H,5-6,9,12-13H2,1-4H3,(H2-,25,26,28,29,30);4-5,7-8,13,28H,6,9-12H2,1-3H3,(H3-,24,25,26,29,30,31);4-5,7-8,11H,6,9-10H2,1-3H3,(H4-,22,23,24,26,27,28);5-8,11H,9-10H2,1-4H3,(H-,21,24);3*1H3,(H,2,3,4);1H.
What are the key properties of 3-[(4-amino-3-carbamoyl-9,10-dioxoanthracen-1-yl)amino]propyl-trimethylazanium;3-[(4-amino-3-ethoxycarbonyl-9,10-dioxoanthracen-1-yl)amino]propyl-ethyl-dimethylazanium;3-[[4-amino-3-(2-hydroxyethylcarbamoyl)-9,10-dioxoanthracen-1-yl]amino]propyl-trimethylazanium;2-(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)oxyethyl-trimethylazanium;methyl sulfate;iodide?
3-[(4-amino-3-carbamoyl-9,10-dioxoanthracen-1-yl)amino]propyl-trimethylazanium;3-[(4-amino-3-ethoxycarbonyl-9,10-dioxoanthracen-1-yl)amino]propyl-ethyl-dimethylazanium;3-[[4-amino-3-(2-hydroxyethylcarbamoyl)-9,10-dioxoanthracen-1-yl]amino]propyl-trimethylazanium;2-(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)oxyethyl-trimethylazanium;methyl sulfate;iodide has a molecular weight of 2031.10 g/mol, XLogP of 2.77, 29 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-3-carbamoyl-9,10-dioxoanthracen-1-yl)amino]propyl-trimethylazanium;3-[(4-amino-3-ethoxycarbonyl-9,10-dioxoanthracen-1-yl)amino]propyl-ethyl-dimethylazanium;3-[[4-amino-3-(2-hydroxyethylcarbamoyl)-9,10-dioxoanthracen-1-yl]amino]propyl-trimethylazanium;2-(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)oxyethyl-trimethylazanium;methyl sulfate;iodide is sourced from PubChem (CID 157053874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).