sodium;2-aminoacetate;3-aminopropanoic acid;1-(3-aminopropyl)-2-methyl-3-phenylmethoxypyridin-4-one;chloromethylbenzene;ethane;3-hydroxy-2-methylpyran-4-one;methane;methanol;2-(2-methyl-4-oxo-3-phenylmethoxy-1-pyridinyl)acetic acid;2-methyl-3-phenylmethoxypyran-4-one;propane-1,3-diamine;hydrochloride

C72H108Cl2N7NaO17 — CID 161139327

About sodium;2-aminoacetate;3-aminopropanoic acid;1-(3-aminopropyl)-2-methyl-3-phenylmethoxypyridin-4-one;chloromethylbenzene;ethane;3-hydroxy-2-methylpyran-4-one;methane;methanol;2-(2-methyl-4-oxo-3-phenylmethoxy-1-pyridinyl)acetic acid;2-methyl-3-phenylmethoxypyran-4-one;propane-1,3-diamine;hydrochloride

sodium;2-aminoacetate;3-aminopropanoic acid;1-(3-aminopropyl)-2-methyl-3-phenylmethoxypyridin-4-one;chloromethylbenzene;ethane;3-hydroxy-2-methylpyran-4-one;methane;methanol;2-(2-methyl-4-oxo-3-phenylmethoxy-1-pyridinyl)acetic acid;2-methyl-3-phenylmethoxypyran-4-one;propane-1,3-diamine;hydrochloride (PubChem CID 161139327) has the molecular formula C72H108Cl2N7NaO17 and a molecular weight of 1437.58 g/mol. Its IUPAC name is sodium;2-aminoacetate;3-aminopropanoic acid;1-(3-aminopropyl)-2-methyl-3-phenylmethoxypyridin-4-one;chloromethylbenzene;ethane;3-hydroxy-2-methylpyran-4-one;methane;methanol;2-(2-methyl-4-oxo-3-phenylmethoxy-1-pyridinyl)acetic acid;2-methyl-3-phenylmethoxypyran-4-one;propane-1,3-diamine;hydrochloride.

Molecular Properties

• Compound Name: sodium;2-aminoacetate;3-aminopropanoic acid;1-(3-aminopropyl)-2-methyl-3-phenylmethoxypyridin-4-one;chloromethylbenzene;ethane;3-hydroxy-2-methylpyran-4-one;methane;methanol;2-(2-methyl-4-oxo-3-phenylmethoxy-1-pyridinyl)acetic acid;2-methyl-3-phenylmethoxypyran-4-one;propane-1,3-diamine;hydrochloride
• PubChem CID: 161139327
• Molecular Formula: C72H108Cl2N7NaO17
• Molecular Weight: 1437.58 g/mol
• Exact Mass: 1435.71
• IUPAC Name: sodium;2-aminoacetate;3-aminopropanoic acid;1-(3-aminopropyl)-2-methyl-3-phenylmethoxypyridin-4-one;chloromethylbenzene;ethane;3-hydroxy-2-methylpyran-4-one;methane;methanol;2-(2-methyl-4-oxo-3-phenylmethoxy-1-pyridinyl)acetic acid;2-methyl-3-phenylmethoxypyran-4-one;propane-1,3-diamine;hydrochloride
• SMILES: C.C.C.C.CC.CO.Cc1c(OCc2ccccc2)c(=O)ccn1CC(=O)O.Cc1c(OCc2ccccc2)c(=O)ccn1CCCN.Cc1occc(=O)c1O.Cc1occc(=O)c1OCc1ccccc1.Cl.ClCc1ccccc1.NCC(=O)[O-].NCCC(=O)O.NCCCN.[Na+]
• InChI: InChI=1S/C16H20N2O2.C15H15NO4.C13H12O3.C7H7Cl.C6H6O3.C3H10N2.C3H7NO2.C2H5NO2.C2H6.CH4O.4CH4.ClH.Na/c1-13-16(20-12-14-6-3-2-4-7-14)15(19)8-11-18(13)10-5-9-17;1-11-15(20-10-12-5-3-2-4-6-12)13(17)7-8-16(11)9-14(18)19;1-10-13(12(14)7-8-15-10)16-9-11-5-3-2-4-6-11;8-6-7-4-2-1-3-5-7;1-4-6(8)5(7)2-3-9-4;4-2-1-3-5;4-2-1-3(5)6;3-1-2(4)5;2*1-2;;;;;;/h2-4,6-8,11H,5,9-10,12,17H2,1H3;2-8H,9-10H2,1H3,(H,18,19);2-8H,9H2,1H3;1-5H,6H2;2-3,8H,1H3;1-5H2;1-2,4H2,(H,5,6);1,3H2,(H,4,5);1-2H3;2H,1H3;4*1H4;1H;/q;;;;;;;;;;;;;;;+1/p-1
• InChIKey: LFBAQAMTIARXHH-UHFFFAOYSA-M
• XLogP: 6.52
• TPSA: 417.40 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1437.58
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;2-aminoacetate;3-aminopropanoic acid;1-(3-aminopropyl)-2-methyl-3-phenylmethoxypyridin-4-one;chloromethylbenzene;ethane;3-hydroxy-2-methylpyran-4-one;methane;methanol;2-(2-methyl-4-oxo-3-phenylmethoxy-1-pyridinyl)acetic acid;2-methyl-3-phenylmethoxypyran-4-one;propane-1,3-diamine;hydrochloride?

The IUPAC name of sodium;2-aminoacetate;3-aminopropanoic acid;1-(3-aminopropyl)-2-methyl-3-phenylmethoxypyridin-4-one;chloromethylbenzene;ethane;3-hydroxy-2-methylpyran-4-one;methane;methanol;2-(2-methyl-4-oxo-3-phenylmethoxy-1-pyridinyl)acetic acid;2-methyl-3-phenylmethoxypyran-4-one;propane-1,3-diamine;hydrochloride (CID 161139327) is sodium;2-aminoacetate;3-aminopropanoic acid;1-(3-aminopropyl)-2-methyl-3-phenylmethoxypyridin-4-one;chloromethylbenzene;ethane;3-hydroxy-2-methylpyran-4-one;methane;methanol;2-(2-methyl-4-oxo-3-phenylmethoxy-1-pyridinyl)acetic acid;2-methyl-3-phenylmethoxypyran-4-one;propane-1,3-diamine;hydrochloride.

What is the SMILES notation for sodium;2-aminoacetate;3-aminopropanoic acid;1-(3-aminopropyl)-2-methyl-3-phenylmethoxypyridin-4-one;chloromethylbenzene;ethane;3-hydroxy-2-methylpyran-4-one;methane;methanol;2-(2-methyl-4-oxo-3-phenylmethoxy-1-pyridinyl)acetic acid;2-methyl-3-phenylmethoxypyran-4-one;propane-1,3-diamine;hydrochloride?

The canonical SMILES for sodium;2-aminoacetate;3-aminopropanoic acid;1-(3-aminopropyl)-2-methyl-3-phenylmethoxypyridin-4-one;chloromethylbenzene;ethane;3-hydroxy-2-methylpyran-4-one;methane;methanol;2-(2-methyl-4-oxo-3-phenylmethoxy-1-pyridinyl)acetic acid;2-methyl-3-phenylmethoxypyran-4-one;propane-1,3-diamine;hydrochloride is C.C.C.C.CC.CO.Cc1c(OCc2ccccc2)c(=O)ccn1CC(=O)O.Cc1c(OCc2ccccc2)c(=O)ccn1CCCN.Cc1occc(=O)c1O.Cc1occc(=O)c1OCc1ccccc1.Cl.ClCc1ccccc1.NCC(=O)[O-].NCCC(=O)O.NCCCN.[Na+].

What is the InChIKey of sodium;2-aminoacetate;3-aminopropanoic acid;1-(3-aminopropyl)-2-methyl-3-phenylmethoxypyridin-4-one;chloromethylbenzene;ethane;3-hydroxy-2-methylpyran-4-one;methane;methanol;2-(2-methyl-4-oxo-3-phenylmethoxy-1-pyridinyl)acetic acid;2-methyl-3-phenylmethoxypyran-4-one;propane-1,3-diamine;hydrochloride?

The InChIKey is LFBAQAMTIARXHH-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H20N2O2.C15H15NO4.C13H12O3.C7H7Cl.C6H6O3.C3H10N2.C3H7NO2.C2H5NO2.C2H6.CH4O.4CH4.ClH.Na/c1-13-16(20-12-14-6-3-2-4-7-14)15(19)8-11-18(13)10-5-9-17;1-11-15(20-10-12-5-3-2-4-6-12)13(17)7-8-16(11)9-14(18)19;1-10-13(12(14)7-8-15-10)16-9-11-5-3-2-4-6-11;8-6-7-4-2-1-3-5-7;1-4-6(8)5(7)2-3-9-4;4-2-1-3-5;4-2-1-3(5)6;3-1-2(4)5;2*1-2;;;;;;/h2-4,6-8,11H,5,9-10,12,17H2,1H3;2-8H,9-10H2,1H3,(H,18,19);2-8H,9H2,1H3;1-5H,6H2;2-3,8H,1H3;1-5H2;1-2,4H2,(H,5,6);1,3H2,(H,4,5);1-2H3;2H,1H3;4*1H4;1H;/q;;;;;;;;;;;;;;;+1/p-1.

What are the key properties of sodium;2-aminoacetate;3-aminopropanoic acid;1-(3-aminopropyl)-2-methyl-3-phenylmethoxypyridin-4-one;chloromethylbenzene;ethane;3-hydroxy-2-methylpyran-4-one;methane;methanol;2-(2-methyl-4-oxo-3-phenylmethoxy-1-pyridinyl)acetic acid;2-methyl-3-phenylmethoxypyran-4-one;propane-1,3-diamine;hydrochloride?

sodium;2-aminoacetate;3-aminopropanoic acid;1-(3-aminopropyl)-2-methyl-3-phenylmethoxypyridin-4-one;chloromethylbenzene;ethane;3-hydroxy-2-methylpyran-4-one;methane;methanol;2-(2-methyl-4-oxo-3-phenylmethoxy-1-pyridinyl)acetic acid;2-methyl-3-phenylmethoxypyran-4-one;propane-1,3-diamine;hydrochloride has a molecular weight of 1437.58 g/mol, XLogP of 6.52, 20 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-aminoacetate;3-aminopropanoic acid;1-(3-aminopropyl)-2-methyl-3-phenylmethoxypyridin-4-one;chloromethylbenzene;ethane;3-hydroxy-2-methylpyran-4-one;methane;methanol;2-(2-methyl-4-oxo-3-phenylmethoxy-1-pyridinyl)acetic acid;2-methyl-3-phenylmethoxypyran-4-one;propane-1,3-diamine;hydrochloride is sourced from PubChem (CID 161139327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).