sodium;1-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;2-bromopyridine;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylbenzamide;methane;methyl 3-(dihydroxyamino)benzoate;methyl 3-pyridin-2-ylbenzoate;3-pyridin-2-ylbenzoic acid;hydroxide

C75H81BrN9NaO12 — CID 159799785

About sodium;1-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;2-bromopyridine;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylbenzamide;methane;methyl 3-(dihydroxyamino)benzoate;methyl 3-pyridin-2-ylbenzoate;3-pyridin-2-ylbenzoic acid;hydroxide

sodium;1-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;2-bromopyridine;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylbenzamide;methane;methyl 3-(dihydroxyamino)benzoate;methyl 3-pyridin-2-ylbenzoate;3-pyridin-2-ylbenzoic acid;hydroxide (PubChem CID 159799785) has the molecular formula C75H81BrN9NaO12 and a molecular weight of 1403.42 g/mol. Its IUPAC name is sodium;1-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;2-bromopyridine;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylbenzamide;methane;methyl 3-(dihydroxyamino)benzoate;methyl 3-pyridin-2-ylbenzoate;3-pyridin-2-ylbenzoic acid;hydroxide.

Molecular Properties

• Compound Name: sodium;1-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;2-bromopyridine;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylbenzamide;methane;methyl 3-(dihydroxyamino)benzoate;methyl 3-pyridin-2-ylbenzoate;3-pyridin-2-ylbenzoic acid;hydroxide
• PubChem CID: 159799785
• Molecular Formula: C75H81BrN9NaO12
• Molecular Weight: 1403.42 g/mol
• Exact Mass: 1401.51
• IUPAC Name: sodium;1-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;2-bromopyridine;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylbenzamide;methane;methyl 3-(dihydroxyamino)benzoate;methyl 3-pyridin-2-ylbenzoate;3-pyridin-2-ylbenzoic acid;hydroxide
• SMILES: Brc1ccccn1.C.COC(=O)c1cccc(-c2ccccn2)c1.COC(=O)c1cccc(N(O)O)c1.NCC(O)CN1CCc2ccccc2C1.O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(-c2ccccn2)c1.O=C(O)c1cccc(-c2ccccn2)c1.[Na+].[OH-]
• InChI: InChI=1S/C24H25N3O2.C13H11NO2.C12H18N2O.C12H9NO2.C8H9NO4.C5H4BrN.CH4.Na.H2O/c28-22(17-27-13-11-18-6-1-2-7-21(18)16-27)15-26-24(29)20-9-5-8-19(14-20)23-10-3-4-12-25-23;1-16-13(15)11-6-4-5-10(9-11)12-7-2-3-8-14-12;13-7-12(15)9-14-6-5-10-3-1-2-4-11(10)8-14;14-12(15)10-5-3-4-9(8-10)11-6-1-2-7-13-11;1-13-8(10)6-3-2-4-7(5-6)9(11)12;6-5-3-1-2-4-7-5;;;/h1-10,12,14,22,28H,11,13,15-17H2,(H,26,29);2-9H,1H3;1-4,12,15H,5-9,13H2;1-8H,(H,14,15);2-5,11-12H,1H3;1-4H;1H4;;1H2/q;;;;;;;+1;/p-1
• InChIKey: NJQHCSFRXWRWKC-UHFFFAOYSA-M
• XLogP: 8.61
• TPSA: 317.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1403.42
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;1-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;2-bromopyridine;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylbenzamide;methane;methyl 3-(dihydroxyamino)benzoate;methyl 3-pyridin-2-ylbenzoate;3-pyridin-2-ylbenzoic acid;hydroxide?

The IUPAC name of sodium;1-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;2-bromopyridine;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylbenzamide;methane;methyl 3-(dihydroxyamino)benzoate;methyl 3-pyridin-2-ylbenzoate;3-pyridin-2-ylbenzoic acid;hydroxide (CID 159799785) is sodium;1-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;2-bromopyridine;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylbenzamide;methane;methyl 3-(dihydroxyamino)benzoate;methyl 3-pyridin-2-ylbenzoate;3-pyridin-2-ylbenzoic acid;hydroxide.

What is the SMILES notation for sodium;1-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;2-bromopyridine;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylbenzamide;methane;methyl 3-(dihydroxyamino)benzoate;methyl 3-pyridin-2-ylbenzoate;3-pyridin-2-ylbenzoic acid;hydroxide?

The canonical SMILES for sodium;1-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;2-bromopyridine;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylbenzamide;methane;methyl 3-(dihydroxyamino)benzoate;methyl 3-pyridin-2-ylbenzoate;3-pyridin-2-ylbenzoic acid;hydroxide is Brc1ccccn1.C.COC(=O)c1cccc(-c2ccccn2)c1.COC(=O)c1cccc(N(O)O)c1.NCC(O)CN1CCc2ccccc2C1.O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(-c2ccccn2)c1.O=C(O)c1cccc(-c2ccccn2)c1.[Na+].[OH-].

What is the InChIKey of sodium;1-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;2-bromopyridine;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylbenzamide;methane;methyl 3-(dihydroxyamino)benzoate;methyl 3-pyridin-2-ylbenzoate;3-pyridin-2-ylbenzoic acid;hydroxide?

The InChIKey is NJQHCSFRXWRWKC-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H25N3O2.C13H11NO2.C12H18N2O.C12H9NO2.C8H9NO4.C5H4BrN.CH4.Na.H2O/c28-22(17-27-13-11-18-6-1-2-7-21(18)16-27)15-26-24(29)20-9-5-8-19(14-20)23-10-3-4-12-25-23;1-16-13(15)11-6-4-5-10(9-11)12-7-2-3-8-14-12;13-7-12(15)9-14-6-5-10-3-1-2-4-11(10)8-14;14-12(15)10-5-3-4-9(8-10)11-6-1-2-7-13-11;1-13-8(10)6-3-2-4-7(5-6)9(11)12;6-5-3-1-2-4-7-5;;;/h1-10,12,14,22,28H,11,13,15-17H2,(H,26,29);2-9H,1H3;1-4,12,15H,5-9,13H2;1-8H,(H,14,15);2-5,11-12H,1H3;1-4H;1H4;;1H2/q;;;;;;;+1;/p-1.

What are the key properties of sodium;1-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;2-bromopyridine;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylbenzamide;methane;methyl 3-(dihydroxyamino)benzoate;methyl 3-pyridin-2-ylbenzoate;3-pyridin-2-ylbenzoic acid;hydroxide?

sodium;1-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;2-bromopyridine;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylbenzamide;methane;methyl 3-(dihydroxyamino)benzoate;methyl 3-pyridin-2-ylbenzoate;3-pyridin-2-ylbenzoic acid;hydroxide has a molecular weight of 1403.42 g/mol, XLogP of 8.61, 15 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;1-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;2-bromopyridine;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylbenzamide;methane;methyl 3-(dihydroxyamino)benzoate;methyl 3-pyridin-2-ylbenzoate;3-pyridin-2-ylbenzoic acid;hydroxide is sourced from PubChem (CID 159799785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).