sodium;3-bromocyclohexene;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;5-(1-cyclohex-2-en-1-yloxyethyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide;5-(1-cyclohex-2-en-1-yloxyethyl)-6-methylindolizine-7-carboxylic acid;ethyl 5-(1-cyclohex-2-en-1-yloxyethyl)-6-methylindolizine-7-carboxylate;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;methane;hydroxide

C93H119BrClN8NaO14 — CID 157090326

About sodium;3-bromocyclohexene;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;5-(1-cyclohex-2-en-1-yloxyethyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide;5-(1-cyclohex-2-en-1-yloxyethyl)-6-methylindolizine-7-carboxylic acid;ethyl 5-(1-cyclohex-2-en-1-yloxyethyl)-6-methylindolizine-7-carboxylate;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;methane;hydroxide

sodium;3-bromocyclohexene;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;5-(1-cyclohex-2-en-1-yloxyethyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide;5-(1-cyclohex-2-en-1-yloxyethyl)-6-methylindolizine-7-carboxylic acid;ethyl 5-(1-cyclohex-2-en-1-yloxyethyl)-6-methylindolizine-7-carboxylate;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;methane;hydroxide (PubChem CID 157090326) has the molecular formula C93H119BrClN8NaO14 and a molecular weight of 1711.36 g/mol. Its IUPAC name is sodium;3-bromocyclohexene;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;5-(1-cyclohex-2-en-1-yloxyethyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide;5-(1-cyclohex-2-en-1-yloxyethyl)-6-methylindolizine-7-carboxylic acid;ethyl 5-(1-cyclohex-2-en-1-yloxyethyl)-6-methylindolizine-7-carboxylate;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;methane;hydroxide.

Molecular Properties

• Compound Name: sodium;3-bromocyclohexene;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;5-(1-cyclohex-2-en-1-yloxyethyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide;5-(1-cyclohex-2-en-1-yloxyethyl)-6-methylindolizine-7-carboxylic acid;ethyl 5-(1-cyclohex-2-en-1-yloxyethyl)-6-methylindolizine-7-carboxylate;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;methane;hydroxide
• PubChem CID: 157090326
• Molecular Formula: C93H119BrClN8NaO14
• Molecular Weight: 1711.36 g/mol
• Exact Mass: 1708.76
• IUPAC Name: sodium;3-bromocyclohexene;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;5-(1-cyclohex-2-en-1-yloxyethyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide;5-(1-cyclohex-2-en-1-yloxyethyl)-6-methylindolizine-7-carboxylic acid;ethyl 5-(1-cyclohex-2-en-1-yloxyethyl)-6-methylindolizine-7-carboxylate;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;methane;hydroxide
• SMILES: BrC1C=CCCC1.C.CCOC(=O)c1cc2cccn2c(C(C)O)c1C.CCOC(=O)c1cc2cccn2c(C(C)OC2C=CCCC2)c1C.Cc1c(C(=O)O)cc2cccn2c1C(C)OC1C=CCCC1.Cc1cc(C)c(CNC(=O)c2cc3cccn3c(C(C)OC3C=CCCC3)c2C)c(=O)[nH]1.Cc1cc(C)c(CNCl)c(=O)[nH]1.[Na+].[OH-]
• InChI: InChI=1S/C26H31N3O3.C20H25NO3.C18H21NO3.C14H17NO3.C8H11ClN2O.C6H9Br.CH4.Na.H2O/c1-16-13-17(2)28-26(31)23(16)15-27-25(30)22-14-20-9-8-12-29(20)24(18(22)3)19(4)32-21-10-6-5-7-11-21;1-4-23-20(22)18-13-16-9-8-12-21(16)19(14(18)2)15(3)24-17-10-6-5-7-11-17;1-12-16(18(20)21)11-14-7-6-10-19(14)17(12)13(2)22-15-8-4-3-5-9-15;1-4-18-14(17)12-8-11-6-5-7-15(11)13(9(12)2)10(3)16;1-5-3-6(2)11-8(12)7(5)4-10-9;7-6-4-2-1-3-5-6;;;/h6,8-10,12-14,19,21H,5,7,11,15H2,1-4H3,(H,27,30)(H,28,31);6,8-10,12-13,15,17H,4-5,7,11H2,1-3H3;4,6-8,10-11,13,15H,3,5,9H2,1-2H3,(H,20,21);5-8,10,16H,4H2,1-3H3;3,10H,4H2,1-2H3,(H,11,12);2,4,6H,1,3,5H2;1H4;;1H2/q;;;;;;;+1;/p-1
• InChIKey: AEOXIWAYAJPLJX-UHFFFAOYSA-M
• XLogP: 17.08
• TPSA: 292.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1711.36
LogP ≤ 5	17.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;3-bromocyclohexene;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;5-(1-cyclohex-2-en-1-yloxyethyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide;5-(1-cyclohex-2-en-1-yloxyethyl)-6-methylindolizine-7-carboxylic acid;ethyl 5-(1-cyclohex-2-en-1-yloxyethyl)-6-methylindolizine-7-carboxylate;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;methane;hydroxide?

The IUPAC name of sodium;3-bromocyclohexene;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;5-(1-cyclohex-2-en-1-yloxyethyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide;5-(1-cyclohex-2-en-1-yloxyethyl)-6-methylindolizine-7-carboxylic acid;ethyl 5-(1-cyclohex-2-en-1-yloxyethyl)-6-methylindolizine-7-carboxylate;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;methane;hydroxide (CID 157090326) is sodium;3-bromocyclohexene;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;5-(1-cyclohex-2-en-1-yloxyethyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide;5-(1-cyclohex-2-en-1-yloxyethyl)-6-methylindolizine-7-carboxylic acid;ethyl 5-(1-cyclohex-2-en-1-yloxyethyl)-6-methylindolizine-7-carboxylate;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;methane;hydroxide.

What is the SMILES notation for sodium;3-bromocyclohexene;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;5-(1-cyclohex-2-en-1-yloxyethyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide;5-(1-cyclohex-2-en-1-yloxyethyl)-6-methylindolizine-7-carboxylic acid;ethyl 5-(1-cyclohex-2-en-1-yloxyethyl)-6-methylindolizine-7-carboxylate;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;methane;hydroxide?

The canonical SMILES for sodium;3-bromocyclohexene;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;5-(1-cyclohex-2-en-1-yloxyethyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide;5-(1-cyclohex-2-en-1-yloxyethyl)-6-methylindolizine-7-carboxylic acid;ethyl 5-(1-cyclohex-2-en-1-yloxyethyl)-6-methylindolizine-7-carboxylate;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;methane;hydroxide is BrC1C=CCCC1.C.CCOC(=O)c1cc2cccn2c(C(C)O)c1C.CCOC(=O)c1cc2cccn2c(C(C)OC2C=CCCC2)c1C.Cc1c(C(=O)O)cc2cccn2c1C(C)OC1C=CCCC1.Cc1cc(C)c(CNC(=O)c2cc3cccn3c(C(C)OC3C=CCCC3)c2C)c(=O)[nH]1.Cc1cc(C)c(CNCl)c(=O)[nH]1.[Na+].[OH-].

What is the InChIKey of sodium;3-bromocyclohexene;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;5-(1-cyclohex-2-en-1-yloxyethyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide;5-(1-cyclohex-2-en-1-yloxyethyl)-6-methylindolizine-7-carboxylic acid;ethyl 5-(1-cyclohex-2-en-1-yloxyethyl)-6-methylindolizine-7-carboxylate;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;methane;hydroxide?

The InChIKey is AEOXIWAYAJPLJX-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H31N3O3.C20H25NO3.C18H21NO3.C14H17NO3.C8H11ClN2O.C6H9Br.CH4.Na.H2O/c1-16-13-17(2)28-26(31)23(16)15-27-25(30)22-14-20-9-8-12-29(20)24(18(22)3)19(4)32-21-10-6-5-7-11-21;1-4-23-20(22)18-13-16-9-8-12-21(16)19(14(18)2)15(3)24-17-10-6-5-7-11-17;1-12-16(18(20)21)11-14-7-6-10-19(14)17(12)13(2)22-15-8-4-3-5-9-15;1-4-18-14(17)12-8-11-6-5-7-15(11)13(9(12)2)10(3)16;1-5-3-6(2)11-8(12)7(5)4-10-9;7-6-4-2-1-3-5-6;;;/h6,8-10,12-14,19,21H,5,7,11,15H2,1-4H3,(H,27,30)(H,28,31);6,8-10,12-13,15,17H,4-5,7,11H2,1-3H3;4,6-8,10-11,13,15H,3,5,9H2,1-2H3,(H,20,21);5-8,10,16H,4H2,1-3H3;3,10H,4H2,1-2H3,(H,11,12);2,4,6H,1,3,5H2;1H4;;1H2/q;;;;;;;+1;/p-1.

What are the key properties of sodium;3-bromocyclohexene;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;5-(1-cyclohex-2-en-1-yloxyethyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide;5-(1-cyclohex-2-en-1-yloxyethyl)-6-methylindolizine-7-carboxylic acid;ethyl 5-(1-cyclohex-2-en-1-yloxyethyl)-6-methylindolizine-7-carboxylate;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;methane;hydroxide?

sodium;3-bromocyclohexene;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;5-(1-cyclohex-2-en-1-yloxyethyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide;5-(1-cyclohex-2-en-1-yloxyethyl)-6-methylindolizine-7-carboxylic acid;ethyl 5-(1-cyclohex-2-en-1-yloxyethyl)-6-methylindolizine-7-carboxylate;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;methane;hydroxide has a molecular weight of 1711.36 g/mol, XLogP of 17.08, 20 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;3-bromocyclohexene;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;5-(1-cyclohex-2-en-1-yloxyethyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide;5-(1-cyclohex-2-en-1-yloxyethyl)-6-methylindolizine-7-carboxylic acid;ethyl 5-(1-cyclohex-2-en-1-yloxyethyl)-6-methylindolizine-7-carboxylate;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;methane;hydroxide is sourced from PubChem (CID 157090326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).