lithium;3-bromoprop-1-ene;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;5-methoxy-2-prop-2-enoxybenzoic acid;5-methoxy-2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methyl 2-hydroxy-5-methoxybenzoate;methyl 5-methoxy-2-prop-2-enoxybenzoate;prop-2-en-1-amine;bis(6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine);hydroxide;hydrate

C92H113BrLiN21O18 — CID 157437490

About lithium;3-bromoprop-1-ene;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;5-methoxy-2-prop-2-enoxybenzoic acid;5-methoxy-2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methyl 2-hydroxy-5-methoxybenzoate;methyl 5-methoxy-2-prop-2-enoxybenzoate;prop-2-en-1-amine;bis(6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine);hydroxide;hydrate

lithium;3-bromoprop-1-ene;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;5-methoxy-2-prop-2-enoxybenzoic acid;5-methoxy-2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methyl 2-hydroxy-5-methoxybenzoate;methyl 5-methoxy-2-prop-2-enoxybenzoate;prop-2-en-1-amine;bis(6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine);hydroxide;hydrate (PubChem CID 157437490) has the molecular formula C92H113BrLiN21O18 and a molecular weight of 1887.89 g/mol. Its IUPAC name is lithium;3-bromoprop-1-ene;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;5-methoxy-2-prop-2-enoxybenzoic acid;5-methoxy-2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methyl 2-hydroxy-5-methoxybenzoate;methyl 5-methoxy-2-prop-2-enoxybenzoate;prop-2-en-1-amine;bis(6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine);hydroxide;hydrate.

Molecular Properties

• Compound Name: lithium;3-bromoprop-1-ene;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;5-methoxy-2-prop-2-enoxybenzoic acid;5-methoxy-2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methyl 2-hydroxy-5-methoxybenzoate;methyl 5-methoxy-2-prop-2-enoxybenzoate;prop-2-en-1-amine;bis(6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine);hydroxide;hydrate
• PubChem CID: 157437490
• Molecular Formula: C92H113BrLiN21O18
• Molecular Weight: 1887.89 g/mol
• Exact Mass: 1885.79
• IUPAC Name: lithium;3-bromoprop-1-ene;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;5-methoxy-2-prop-2-enoxybenzoic acid;5-methoxy-2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methyl 2-hydroxy-5-methoxybenzoate;methyl 5-methoxy-2-prop-2-enoxybenzoate;prop-2-en-1-amine;bis(6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine);hydroxide;hydrate
• SMILES: C=CCBr.C=CCN.C=CCOc1ccc(OC)cc1C(=O)Nc1cccc(-c2nncn2CC=C)n1.C=CCOc1ccc(OC)cc1C(=O)O.C=CCOc1ccc(OC)cc1C(=O)OC.C=CCn1cnnc1-c1cccc(N)n1.C=CCn1cnnc1-c1cccc(N)n1.CN(C)C=Nc1cccc(C(=O)C/N=C/N(C)C)n1.COC(=O)c1cc(OC)ccc1O.O.[Li+].[OH-]
• InChI: InChI=1S/C21H21N5O3.C13H19N5O.C12H14O4.C11H12O4.2C10H11N5.C9H10O4.C3H5Br.C3H7N.Li.2H2O/c1-4-11-26-14-22-25-20(26)17-7-6-8-19(23-17)24-21(27)16-13-15(28-3)9-10-18(16)29-12-5-2;1-17(2)9-14-8-12(19)11-6-5-7-13(16-11)15-10-18(3)4;1-4-7-16-11-6-5-9(14-2)8-10(11)12(13)15-3;1-3-6-15-10-5-4-8(14-2)7-9(10)11(12)13;2*1-2-6-15-7-12-14-10(15)8-4-3-5-9(11)13-8;1-12-6-3-4-8(10)7(5-6)9(11)13-2;2*1-2-3-4;;;/h4-10,13-14H,1-2,11-12H2,3H3,(H,23,24,27);5-7,9-10H,8H2,1-4H3;4-6,8H,1,7H2,2-3H3;3-5,7H,1,6H2,2H3,(H,12,13);2*2-5,7H,1,6H2,(H2,11,13);3-5,10H,1-2H3;2H,1,3H2;2H,1,3-4H2;;2*1H2/q;;;;;;;;;+1;;/p-1/b;14-9+,15-10?
• InChIKey: SCYURODBEGOSQQ-YVYKKWCVSA-M
• XLogP: 9.54
• TPSA: 535.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 34
• Rotatable Bonds: 35
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1887.89
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;3-bromoprop-1-ene;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;5-methoxy-2-prop-2-enoxybenzoic acid;5-methoxy-2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methyl 2-hydroxy-5-methoxybenzoate;methyl 5-methoxy-2-prop-2-enoxybenzoate;prop-2-en-1-amine;bis(6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine);hydroxide;hydrate?

The IUPAC name of lithium;3-bromoprop-1-ene;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;5-methoxy-2-prop-2-enoxybenzoic acid;5-methoxy-2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methyl 2-hydroxy-5-methoxybenzoate;methyl 5-methoxy-2-prop-2-enoxybenzoate;prop-2-en-1-amine;bis(6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine);hydroxide;hydrate (CID 157437490) is lithium;3-bromoprop-1-ene;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;5-methoxy-2-prop-2-enoxybenzoic acid;5-methoxy-2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methyl 2-hydroxy-5-methoxybenzoate;methyl 5-methoxy-2-prop-2-enoxybenzoate;prop-2-en-1-amine;bis(6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine);hydroxide;hydrate.

What is the SMILES notation for lithium;3-bromoprop-1-ene;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;5-methoxy-2-prop-2-enoxybenzoic acid;5-methoxy-2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methyl 2-hydroxy-5-methoxybenzoate;methyl 5-methoxy-2-prop-2-enoxybenzoate;prop-2-en-1-amine;bis(6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine);hydroxide;hydrate?

The canonical SMILES for lithium;3-bromoprop-1-ene;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;5-methoxy-2-prop-2-enoxybenzoic acid;5-methoxy-2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methyl 2-hydroxy-5-methoxybenzoate;methyl 5-methoxy-2-prop-2-enoxybenzoate;prop-2-en-1-amine;bis(6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine);hydroxide;hydrate is C=CCBr.C=CCN.C=CCOc1ccc(OC)cc1C(=O)Nc1cccc(-c2nncn2CC=C)n1.C=CCOc1ccc(OC)cc1C(=O)O.C=CCOc1ccc(OC)cc1C(=O)OC.C=CCn1cnnc1-c1cccc(N)n1.C=CCn1cnnc1-c1cccc(N)n1.CN(C)C=Nc1cccc(C(=O)C/N=C/N(C)C)n1.COC(=O)c1cc(OC)ccc1O.O.[Li+].[OH-].

What is the InChIKey of lithium;3-bromoprop-1-ene;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;5-methoxy-2-prop-2-enoxybenzoic acid;5-methoxy-2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methyl 2-hydroxy-5-methoxybenzoate;methyl 5-methoxy-2-prop-2-enoxybenzoate;prop-2-en-1-amine;bis(6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine);hydroxide;hydrate?

The InChIKey is SCYURODBEGOSQQ-YVYKKWCVSA-M. The full InChI is InChI=1S/C21H21N5O3.C13H19N5O.C12H14O4.C11H12O4.2C10H11N5.C9H10O4.C3H5Br.C3H7N.Li.2H2O/c1-4-11-26-14-22-25-20(26)17-7-6-8-19(23-17)24-21(27)16-13-15(28-3)9-10-18(16)29-12-5-2;1-17(2)9-14-8-12(19)11-6-5-7-13(16-11)15-10-18(3)4;1-4-7-16-11-6-5-9(14-2)8-10(11)12(13)15-3;1-3-6-15-10-5-4-8(14-2)7-9(10)11(12)13;2*1-2-6-15-7-12-14-10(15)8-4-3-5-9(11)13-8;1-12-6-3-4-8(10)7(5-6)9(11)13-2;2*1-2-3-4;;;/h4-10,13-14H,1-2,11-12H2,3H3,(H,23,24,27);5-7,9-10H,8H2,1-4H3;4-6,8H,1,7H2,2-3H3;3-5,7H,1,6H2,2H3,(H,12,13);2*2-5,7H,1,6H2,(H2,11,13);3-5,10H,1-2H3;2H,1,3H2;2H,1,3-4H2;;2*1H2/q;;;;;;;;;+1;;/p-1/b;14-9+,15-10?;;;;;;;;;;.

What are the key properties of lithium;3-bromoprop-1-ene;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;5-methoxy-2-prop-2-enoxybenzoic acid;5-methoxy-2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methyl 2-hydroxy-5-methoxybenzoate;methyl 5-methoxy-2-prop-2-enoxybenzoate;prop-2-en-1-amine;bis(6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine);hydroxide;hydrate?

lithium;3-bromoprop-1-ene;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;5-methoxy-2-prop-2-enoxybenzoic acid;5-methoxy-2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methyl 2-hydroxy-5-methoxybenzoate;methyl 5-methoxy-2-prop-2-enoxybenzoate;prop-2-en-1-amine;bis(6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine);hydroxide;hydrate has a molecular weight of 1887.89 g/mol, XLogP of 9.54, 35 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;3-bromoprop-1-ene;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;5-methoxy-2-prop-2-enoxybenzoic acid;5-methoxy-2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methyl 2-hydroxy-5-methoxybenzoate;methyl 5-methoxy-2-prop-2-enoxybenzoate;prop-2-en-1-amine;bis(6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine);hydroxide;hydrate is sourced from PubChem (CID 157437490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).