2-amino-4-methylbenzoic acid;carbanide;diiodovanadium;1,4-dimethyl-2-nitrobenzene;2,7-dimethyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one;methane;methanol;4-methyl-2-nitrobenzoic acid;nitric acid;4-(3-pyrrolidin-1-ylpropoxy)aniline;sulfuric acid;1,4-xylene;hydrate

C74H110I2N9O20SV- — CID 159329220

IUPAC2-amino-4-methylbenzoic acid;carbanide;diiodovanadium;1,4-dimethyl-2-nitrobenzene;2,7-dimethyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one;methane;methanol;4-methyl-2-nitrobenzoic acid;nitric acid;4-(3-pyrrolidin-1-ylpropoxy)aniline;sulfuric acid;1,4-xylene;hydrate
SMILESC.C.C.C.CO.Cc1ccc(C(=O)O)c(N)c1.Cc1ccc(C(=O)O)c([N+](=O)[O-])c1.Cc1ccc(C)c([N+](=O)[O-])c1.Cc1ccc(C)cc1.Cc1ccc2c(=O)n(-c3ccc(OCCCN4CCCC4)cc3)c(C)nc2c1.I[V]I.Nc1ccc(OCCCN2CCCC2)cc1.O.O=S(=O)(O)O.O=[N+]([O-])O.[CH3-]
InChIInChI=1S/C23H27N3O2.C13H20N2O.C8H7NO4.2C8H9NO2.C8H10.CH4O.4CH4.CH3.2HI.HNO3.H2O4S.H2O.V/c1-17-6-11-21-22(16-17)24-18(2)26(23(21)27)19-7-9-20(10-8-19)28-15-5-14-25-12-3-4-13-25;14-12-4-6-13(7-5-12)16-11-3-10-15-8-1-2-9-15;1-5-2-3-6(8(10)11)7(4-5)9(12)13;1-6-3-4-7(2)8(5-6)9(10)11;1-5-2-3-6(8(10)11)7(9)4-5;1-7-3-5-8(2)6-4-7;1-2;;;;;;;;2-1(3)4;1-5(2,3)4;;/h6-11,16H,3-5,12-15H2,1-2H3;4-7H,1-3,8-11,14H2;2-4H,1H3,(H,10,11);3-5H,1-2H3;2-4H,9H2,1H3,(H,10,11);3-6H,1-2H3;2H,1H3;4*1H4;1H3;2*1H;(H,2,3,4);(H2,1,2,3,4);1H2;/q;;;;;;;;;;;-1;;;;;;+2/p-2
InChIKeyQOCIWTIKLLMZPV-UHFFFAOYSA-L
MW1782.56 g/mol
LogP15.94
Rot. Bonds15

About 2-amino-4-methylbenzoic acid;carbanide;diiodovanadium;1,4-dimethyl-2-nitrobenzene;2,7-dimethyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one;methane;methanol;4-methyl-2-nitrobenzoic acid;nitric acid;4-(3-pyrrolidin-1-ylpropoxy)aniline;sulfuric acid;1,4-xylene;hydrate

2-amino-4-methylbenzoic acid;carbanide;diiodovanadium;1,4-dimethyl-2-nitrobenzene;2,7-dimethyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one;methane;methanol;4-methyl-2-nitrobenzoic acid;nitric acid;4-(3-pyrrolidin-1-ylpropoxy)aniline;sulfuric acid;1,4-xylene;hydrate (PubChem CID 159329220) has the molecular formula C74H110I2N9O20SV- and a molecular weight of 1782.56 g/mol. Its IUPAC name is 2-amino-4-methylbenzoic acid;carbanide;diiodovanadium;1,4-dimethyl-2-nitrobenzene;2,7-dimethyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one;methane;methanol;4-methyl-2-nitrobenzoic acid;nitric acid;4-(3-pyrrolidin-1-ylpropoxy)aniline;sulfuric acid;1,4-xylene;hydrate.

Molecular Properties

Compound Name2-amino-4-methylbenzoic acid;carbanide;diiodovanadium;1,4-dimethyl-2-nitrobenzene;2,7-dimethyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one;methane;methanol;4-methyl-2-nitrobenzoic acid;nitric acid;4-(3-pyrrolidin-1-ylpropoxy)aniline;sulfuric acid;1,4-xylene;hydrate
PubChem CID159329220
Molecular FormulaC74H110I2N9O20SV-
Molecular Weight1782.56 g/mol
Exact Mass1781.51
IUPAC Name2-amino-4-methylbenzoic acid;carbanide;diiodovanadium;1,4-dimethyl-2-nitrobenzene;2,7-dimethyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one;methane;methanol;4-methyl-2-nitrobenzoic acid;nitric acid;4-(3-pyrrolidin-1-ylpropoxy)aniline;sulfuric acid;1,4-xylene;hydrate
SMILESC.C.C.C.CO.Cc1ccc(C(=O)O)c(N)c1.Cc1ccc(C(=O)O)c([N+](=O)[O-])c1.Cc1ccc(C)c([N+](=O)[O-])c1.Cc1ccc(C)cc1.Cc1ccc2c(=O)n(-c3ccc(OCCCN4CCCC4)cc3)c(C)nc2c1.I[V]I.Nc1ccc(OCCCN2CCCC2)cc1.O.O=S(=O)(O)O.O=[N+]([O-])O.[CH3-]
InChIInChI=1S/C23H27N3O2.C13H20N2O.C8H7NO4.2C8H9NO2.C8H10.CH4O.4CH4.CH3.2HI.HNO3.H2O4S.H2O.V/c1-17-6-11-21-22(16-17)24-18(2)26(23(21)27)19-7-9-20(10-8-19)28-15-5-14-25-12-3-4-13-25;14-12-4-6-13(7-5-12)16-11-3-10-15-8-1-2-9-15;1-5-2-3-6(8(10)11)7(4-5)9(12)13;1-6-3-4-7(2)8(5-6)9(10)11;1-5-2-3-6(8(10)11)7(9)4-5;1-7-3-5-8(2)6-4-7;1-2;;;;;;;;2-1(3)4;1-5(2,3)4;;/h6-11,16H,3-5,12-15H2,1-2H3;4-7H,1-3,8-11,14H2;2-4H,1H3,(H,10,11);3-5H,1-2H3;2-4H,9H2,1H3,(H,10,11);3-6H,1-2H3;2H,1H3;4*1H4;1H3;2*1H;(H,2,3,4);(H2,1,2,3,4);1H2;/q;;;;;;;;;;;-1;;;;;;+2/p-2
InChIKeyQOCIWTIKLLMZPV-UHFFFAOYSA-L
XLogP15.94
TPSA462.45 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001782.56
LogP ≤ 515.94
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylbenzoic acid;carbanide;diiodovanadium;1,4-dimethyl-2-nitrobenzene;2,7-dimethyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one;methane;methanol;4-methyl-2-nitrobenzoic acid;nitric acid;4-(3-pyrrolidin-1-ylpropoxy)aniline;sulfuric acid;1,4-xylene;hydrate?
The IUPAC name of 2-amino-4-methylbenzoic acid;carbanide;diiodovanadium;1,4-dimethyl-2-nitrobenzene;2,7-dimethyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one;methane;methanol;4-methyl-2-nitrobenzoic acid;nitric acid;4-(3-pyrrolidin-1-ylpropoxy)aniline;sulfuric acid;1,4-xylene;hydrate (CID 159329220) is 2-amino-4-methylbenzoic acid;carbanide;diiodovanadium;1,4-dimethyl-2-nitrobenzene;2,7-dimethyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one;methane;methanol;4-methyl-2-nitrobenzoic acid;nitric acid;4-(3-pyrrolidin-1-ylpropoxy)aniline;sulfuric acid;1,4-xylene;hydrate.
What is the SMILES notation for 2-amino-4-methylbenzoic acid;carbanide;diiodovanadium;1,4-dimethyl-2-nitrobenzene;2,7-dimethyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one;methane;methanol;4-methyl-2-nitrobenzoic acid;nitric acid;4-(3-pyrrolidin-1-ylpropoxy)aniline;sulfuric acid;1,4-xylene;hydrate?
The canonical SMILES for 2-amino-4-methylbenzoic acid;carbanide;diiodovanadium;1,4-dimethyl-2-nitrobenzene;2,7-dimethyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one;methane;methanol;4-methyl-2-nitrobenzoic acid;nitric acid;4-(3-pyrrolidin-1-ylpropoxy)aniline;sulfuric acid;1,4-xylene;hydrate is C.C.C.C.CO.Cc1ccc(C(=O)O)c(N)c1.Cc1ccc(C(=O)O)c([N+](=O)[O-])c1.Cc1ccc(C)c([N+](=O)[O-])c1.Cc1ccc(C)cc1.Cc1ccc2c(=O)n(-c3ccc(OCCCN4CCCC4)cc3)c(C)nc2c1.I[V]I.Nc1ccc(OCCCN2CCCC2)cc1.O.O=S(=O)(O)O.O=[N+]([O-])O.[CH3-].
What is the InChIKey of 2-amino-4-methylbenzoic acid;carbanide;diiodovanadium;1,4-dimethyl-2-nitrobenzene;2,7-dimethyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one;methane;methanol;4-methyl-2-nitrobenzoic acid;nitric acid;4-(3-pyrrolidin-1-ylpropoxy)aniline;sulfuric acid;1,4-xylene;hydrate?
The InChIKey is QOCIWTIKLLMZPV-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H27N3O2.C13H20N2O.C8H7NO4.2C8H9NO2.C8H10.CH4O.4CH4.CH3.2HI.HNO3.H2O4S.H2O.V/c1-17-6-11-21-22(16-17)24-18(2)26(23(21)27)19-7-9-20(10-8-19)28-15-5-14-25-12-3-4-13-25;14-12-4-6-13(7-5-12)16-11-3-10-15-8-1-2-9-15;1-5-2-3-6(8(10)11)7(4-5)9(12)13;1-6-3-4-7(2)8(5-6)9(10)11;1-5-2-3-6(8(10)11)7(9)4-5;1-7-3-5-8(2)6-4-7;1-2;;;;;;;;2-1(3)4;1-5(2,3)4;;/h6-11,16H,3-5,12-15H2,1-2H3;4-7H,1-3,8-11,14H2;2-4H,1H3,(H,10,11);3-5H,1-2H3;2-4H,9H2,1H3,(H,10,11);3-6H,1-2H3;2H,1H3;4*1H4;1H3;2*1H;(H,2,3,4);(H2,1,2,3,4);1H2;/q;;;;;;;;;;;-1;;;;;;+2/p-2.
What are the key properties of 2-amino-4-methylbenzoic acid;carbanide;diiodovanadium;1,4-dimethyl-2-nitrobenzene;2,7-dimethyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one;methane;methanol;4-methyl-2-nitrobenzoic acid;nitric acid;4-(3-pyrrolidin-1-ylpropoxy)aniline;sulfuric acid;1,4-xylene;hydrate?
2-amino-4-methylbenzoic acid;carbanide;diiodovanadium;1,4-dimethyl-2-nitrobenzene;2,7-dimethyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one;methane;methanol;4-methyl-2-nitrobenzoic acid;nitric acid;4-(3-pyrrolidin-1-ylpropoxy)aniline;sulfuric acid;1,4-xylene;hydrate has a molecular weight of 1782.56 g/mol, XLogP of 15.94, 15 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylbenzoic acid;carbanide;diiodovanadium;1,4-dimethyl-2-nitrobenzene;2,7-dimethyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one;methane;methanol;4-methyl-2-nitrobenzoic acid;nitric acid;4-(3-pyrrolidin-1-ylpropoxy)aniline;sulfuric acid;1,4-xylene;hydrate is sourced from PubChem (CID 159329220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).