6-amino-3-iodo-2-methylbenzoic acid;2-amino-6-methylbenzoic acid;aminomethylideneazanium;4-chloro-6-iodo-5-methylquinazoline;6-iodo-N,5-dimethylquinazolin-4-amine;7-iodo-8-methyl-4H-isoquinolin-1-one;methanamine;phosphoryl trichloride;acetate

C49H54Cl4I4N11O8P — CID 159546128

IUPAC6-amino-3-iodo-2-methylbenzoic acid;2-amino-6-methylbenzoic acid;aminomethylideneazanium;4-chloro-6-iodo-5-methylquinazoline;6-iodo-N,5-dimethylquinazolin-4-amine;7-iodo-8-methyl-4H-isoquinolin-1-one;methanamine;phosphoryl trichloride;acetate
SMILESCC(=O)[O-].CN.CNc1ncnc2ccc(I)c(C)c12.Cc1c(I)ccc(N)c1C(=O)O.Cc1c(I)ccc2c1C(=O)N=CC2.Cc1c(I)ccc2ncnc(Cl)c12.Cc1cccc(N)c1C(=O)O.NC=[NH2+].O=P(Cl)(Cl)Cl
InChIInChI=1S/C10H10IN3.C10H8INO.C9H6ClIN2.C8H8INO2.C8H9NO2.C2H4O2.CH4N2.CH5N.Cl3OP/c1-6-7(11)3-4-8-9(6)10(12-2)14-5-13-8;1-6-8(11)3-2-7-4-5-12-10(13)9(6)7;1-5-6(11)2-3-7-8(5)9(10)13-4-12-7;1-4-5(9)2-3-6(10)7(4)8(11)12;1-5-3-2-4-6(9)7(5)8(10)11;1-2(3)4;2-1-3;1-2;1-5(2,3)4/h3-5H,1-2H3,(H,12,13,14);2-3,5H,4H2,1H3;2-4H,1H3;2-3H,10H2,1H3,(H,11,12);2-4H,9H2,1H3,(H,10,11);1H3,(H,3,4);1H,(H3,2,3);2H2,1H3;
InChIKeyIBBRQYWSHGUPTO-UHFFFAOYSA-N
MW1605.44 g/mol
LogP10.18
Rot. Bonds3

About 6-amino-3-iodo-2-methylbenzoic acid;2-amino-6-methylbenzoic acid;aminomethylideneazanium;4-chloro-6-iodo-5-methylquinazoline;6-iodo-N,5-dimethylquinazolin-4-amine;7-iodo-8-methyl-4H-isoquinolin-1-one;methanamine;phosphoryl trichloride;acetate

6-amino-3-iodo-2-methylbenzoic acid;2-amino-6-methylbenzoic acid;aminomethylideneazanium;4-chloro-6-iodo-5-methylquinazoline;6-iodo-N,5-dimethylquinazolin-4-amine;7-iodo-8-methyl-4H-isoquinolin-1-one;methanamine;phosphoryl trichloride;acetate (PubChem CID 159546128) has the molecular formula C49H54Cl4I4N11O8P and a molecular weight of 1605.44 g/mol. Its IUPAC name is 6-amino-3-iodo-2-methylbenzoic acid;2-amino-6-methylbenzoic acid;aminomethylideneazanium;4-chloro-6-iodo-5-methylquinazoline;6-iodo-N,5-dimethylquinazolin-4-amine;7-iodo-8-methyl-4H-isoquinolin-1-one;methanamine;phosphoryl trichloride;acetate.

Molecular Properties

Compound Name6-amino-3-iodo-2-methylbenzoic acid;2-amino-6-methylbenzoic acid;aminomethylideneazanium;4-chloro-6-iodo-5-methylquinazoline;6-iodo-N,5-dimethylquinazolin-4-amine;7-iodo-8-methyl-4H-isoquinolin-1-one;methanamine;phosphoryl trichloride;acetate
PubChem CID159546128
Molecular FormulaC49H54Cl4I4N11O8P
Molecular Weight1605.44 g/mol
Exact Mass1602.88
IUPAC Name6-amino-3-iodo-2-methylbenzoic acid;2-amino-6-methylbenzoic acid;aminomethylideneazanium;4-chloro-6-iodo-5-methylquinazoline;6-iodo-N,5-dimethylquinazolin-4-amine;7-iodo-8-methyl-4H-isoquinolin-1-one;methanamine;phosphoryl trichloride;acetate
SMILESCC(=O)[O-].CN.CNc1ncnc2ccc(I)c(C)c12.Cc1c(I)ccc(N)c1C(=O)O.Cc1c(I)ccc2c1C(=O)N=CC2.Cc1c(I)ccc2ncnc(Cl)c12.Cc1cccc(N)c1C(=O)O.NC=[NH2+].O=P(Cl)(Cl)Cl
InChIInChI=1S/C10H10IN3.C10H8INO.C9H6ClIN2.C8H8INO2.C8H9NO2.C2H4O2.CH4N2.CH5N.Cl3OP/c1-6-7(11)3-4-8-9(6)10(12-2)14-5-13-8;1-6-8(11)3-2-7-4-5-12-10(13)9(6)7;1-5-6(11)2-3-7-8(5)9(10)13-4-12-7;1-4-5(9)2-3-6(10)7(4)8(11)12;1-5-3-2-4-6(9)7(5)8(10)11;1-2(3)4;2-1-3;1-2;1-5(2,3)4/h3-5H,1-2H3,(H,12,13,14);2-3,5H,4H2,1H3;2-4H,1H3;2-3H,10H2,1H3,(H,11,12);2-4H,9H2,1H3,(H,10,11);1H3,(H,3,4);1H,(H3,2,3);2H2,1H3;
InChIKeyIBBRQYWSHGUPTO-UHFFFAOYSA-N
XLogP10.18
TPSA354.49 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds3
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001605.44
LogP ≤ 510.18
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 6-amino-3-iodo-2-methylbenzoic acid;2-amino-6-methylbenzoic acid;aminomethylideneazanium;4-chloro-6-iodo-5-methylquinazoline;6-iodo-N,5-dimethylquinazolin-4-amine;7-iodo-8-methyl-4H-isoquinolin-1-one;methanamine;phosphoryl trichloride;acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-iodo-2-methylbenzoic acid;2-amino-6-methylbenzoic acid;aminomethylideneazanium;4-chloro-6-iodo-5-methylquinazoline;6-iodo-N,5-dimethylquinazolin-4-amine;7-iodo-8-methyl-4H-isoquinolin-1-one;methanamine;phosphoryl trichloride;acetate?
The IUPAC name of 6-amino-3-iodo-2-methylbenzoic acid;2-amino-6-methylbenzoic acid;aminomethylideneazanium;4-chloro-6-iodo-5-methylquinazoline;6-iodo-N,5-dimethylquinazolin-4-amine;7-iodo-8-methyl-4H-isoquinolin-1-one;methanamine;phosphoryl trichloride;acetate (CID 159546128) is 6-amino-3-iodo-2-methylbenzoic acid;2-amino-6-methylbenzoic acid;aminomethylideneazanium;4-chloro-6-iodo-5-methylquinazoline;6-iodo-N,5-dimethylquinazolin-4-amine;7-iodo-8-methyl-4H-isoquinolin-1-one;methanamine;phosphoryl trichloride;acetate.
What is the SMILES notation for 6-amino-3-iodo-2-methylbenzoic acid;2-amino-6-methylbenzoic acid;aminomethylideneazanium;4-chloro-6-iodo-5-methylquinazoline;6-iodo-N,5-dimethylquinazolin-4-amine;7-iodo-8-methyl-4H-isoquinolin-1-one;methanamine;phosphoryl trichloride;acetate?
The canonical SMILES for 6-amino-3-iodo-2-methylbenzoic acid;2-amino-6-methylbenzoic acid;aminomethylideneazanium;4-chloro-6-iodo-5-methylquinazoline;6-iodo-N,5-dimethylquinazolin-4-amine;7-iodo-8-methyl-4H-isoquinolin-1-one;methanamine;phosphoryl trichloride;acetate is CC(=O)[O-].CN.CNc1ncnc2ccc(I)c(C)c12.Cc1c(I)ccc(N)c1C(=O)O.Cc1c(I)ccc2c1C(=O)N=CC2.Cc1c(I)ccc2ncnc(Cl)c12.Cc1cccc(N)c1C(=O)O.NC=[NH2+].O=P(Cl)(Cl)Cl.
What is the InChIKey of 6-amino-3-iodo-2-methylbenzoic acid;2-amino-6-methylbenzoic acid;aminomethylideneazanium;4-chloro-6-iodo-5-methylquinazoline;6-iodo-N,5-dimethylquinazolin-4-amine;7-iodo-8-methyl-4H-isoquinolin-1-one;methanamine;phosphoryl trichloride;acetate?
The InChIKey is IBBRQYWSHGUPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10IN3.C10H8INO.C9H6ClIN2.C8H8INO2.C8H9NO2.C2H4O2.CH4N2.CH5N.Cl3OP/c1-6-7(11)3-4-8-9(6)10(12-2)14-5-13-8;1-6-8(11)3-2-7-4-5-12-10(13)9(6)7;1-5-6(11)2-3-7-8(5)9(10)13-4-12-7;1-4-5(9)2-3-6(10)7(4)8(11)12;1-5-3-2-4-6(9)7(5)8(10)11;1-2(3)4;2-1-3;1-2;1-5(2,3)4/h3-5H,1-2H3,(H,12,13,14);2-3,5H,4H2,1H3;2-4H,1H3;2-3H,10H2,1H3,(H,11,12);2-4H,9H2,1H3,(H,10,11);1H3,(H,3,4);1H,(H3,2,3);2H2,1H3;.
What are the key properties of 6-amino-3-iodo-2-methylbenzoic acid;2-amino-6-methylbenzoic acid;aminomethylideneazanium;4-chloro-6-iodo-5-methylquinazoline;6-iodo-N,5-dimethylquinazolin-4-amine;7-iodo-8-methyl-4H-isoquinolin-1-one;methanamine;phosphoryl trichloride;acetate?
6-amino-3-iodo-2-methylbenzoic acid;2-amino-6-methylbenzoic acid;aminomethylideneazanium;4-chloro-6-iodo-5-methylquinazoline;6-iodo-N,5-dimethylquinazolin-4-amine;7-iodo-8-methyl-4H-isoquinolin-1-one;methanamine;phosphoryl trichloride;acetate has a molecular weight of 1605.44 g/mol, XLogP of 10.18, 3 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-iodo-2-methylbenzoic acid;2-amino-6-methylbenzoic acid;aminomethylideneazanium;4-chloro-6-iodo-5-methylquinazoline;6-iodo-N,5-dimethylquinazolin-4-amine;7-iodo-8-methyl-4H-isoquinolin-1-one;methanamine;phosphoryl trichloride;acetate is sourced from PubChem (CID 159546128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).