ethanol;ethyl 2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate;methane;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;(5-methylpyrazin-2-yl)methanamine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium;trichloroalumane;chloride;hydrochloride

C77H104AlCl5N18O6S2 — CID 157223887

About ethanol;ethyl 2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate;methane;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;(5-methylpyrazin-2-yl)methanamine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium;trichloroalumane;chloride;hydrochloride

ethanol;ethyl 2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate;methane;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;(5-methylpyrazin-2-yl)methanamine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium;trichloroalumane;chloride;hydrochloride (PubChem CID 157223887) has the molecular formula C77H104AlCl5N18O6S2 and a molecular weight of 1646.18 g/mol. Its IUPAC name is ethanol;ethyl 2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate;methane;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;(5-methylpyrazin-2-yl)methanamine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium;trichloroalumane;chloride;hydrochloride.

Molecular Properties

• Compound Name: ethanol;ethyl 2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate;methane;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;(5-methylpyrazin-2-yl)methanamine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium;trichloroalumane;chloride;hydrochloride
• PubChem CID: 157223887
• Molecular Formula: C77H104AlCl5N18O6S2
• Molecular Weight: 1646.18 g/mol
• Exact Mass: 1642.61
• IUPAC Name: ethanol;ethyl 2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate;methane;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;(5-methylpyrazin-2-yl)methanamine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium;trichloroalumane;chloride;hydrochloride
• SMILES: C.C1CCC2=NCCCN2CC1.C1CCC2=[N+](CC1)CCCN2.CCO.CCOC(=O)c1c(=O)c2ccc(N3CCCN(C)CC3)nc2n2c1sc1ccccc12.Cc1cnc(CN)cn1.Cc1cnc(CNC(=O)c2c(=O)c3ccc(N4CCCN(C)CC4)nc3n3c2sc2ccccc23)cn1.Cl.Cl[Al](Cl)Cl.[Cl-]
• InChI: InChI=1S/C27H27N7O2S.C23H24N4O3S.2C9H16N2.C6H9N3.C2H6O.CH4.Al.5ClH/c1-17-14-29-18(15-28-17)16-30-26(36)23-24(35)19-8-9-22(33-11-5-10-32(2)12-13-33)31-25(19)34-20-6-3-4-7-21(20)37-27(23)34;1-3-30-23(29)19-20(28)15-9-10-18(26-12-6-11-25(2)13-14-26)24-21(15)27-16-7-4-5-8-17(16)31-22(19)27;2*1-2-5-9-10-6-4-8-11(9)7-3-1;1-5-3-9-6(2-7)4-8-5;1-2-3;;;;;;;/h3-4,6-9,14-15H,5,10-13,16H2,1-2H3,(H,30,36);4-5,7-10H,3,6,11-14H2,1-2H3;2*1-8H2;3-4H,2,7H2,1H3;3H,2H2,1H3;1H4;;5*1H/q;;;;;;;+3;;;;;/p-3
• InChIKey: NZKXWEKZTGWWHS-UHFFFAOYSA-K
• XLogP: 9.23
• TPSA: 265.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 8
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1646.18
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethanol;ethyl 2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate;methane;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;(5-methylpyrazin-2-yl)methanamine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium;trichloroalumane;chloride;hydrochloride?

The IUPAC name of ethanol;ethyl 2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate;methane;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;(5-methylpyrazin-2-yl)methanamine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium;trichloroalumane;chloride;hydrochloride (CID 157223887) is ethanol;ethyl 2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate;methane;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;(5-methylpyrazin-2-yl)methanamine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium;trichloroalumane;chloride;hydrochloride.

What is the SMILES notation for ethanol;ethyl 2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate;methane;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;(5-methylpyrazin-2-yl)methanamine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium;trichloroalumane;chloride;hydrochloride?

The canonical SMILES for ethanol;ethyl 2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate;methane;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;(5-methylpyrazin-2-yl)methanamine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium;trichloroalumane;chloride;hydrochloride is C.C1CCC2=NCCCN2CC1.C1CCC2=[N+](CC1)CCCN2.CCO.CCOC(=O)c1c(=O)c2ccc(N3CCCN(C)CC3)nc2n2c1sc1ccccc12.Cc1cnc(CN)cn1.Cc1cnc(CNC(=O)c2c(=O)c3ccc(N4CCCN(C)CC4)nc3n3c2sc2ccccc23)cn1.Cl.Cl[Al](Cl)Cl.[Cl-].

What is the InChIKey of ethanol;ethyl 2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate;methane;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;(5-methylpyrazin-2-yl)methanamine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium;trichloroalumane;chloride;hydrochloride?

The InChIKey is NZKXWEKZTGWWHS-UHFFFAOYSA-K. The full InChI is InChI=1S/C27H27N7O2S.C23H24N4O3S.2C9H16N2.C6H9N3.C2H6O.CH4.Al.5ClH/c1-17-14-29-18(15-28-17)16-30-26(36)23-24(35)19-8-9-22(33-11-5-10-32(2)12-13-33)31-25(19)34-20-6-3-4-7-21(20)37-27(23)34;1-3-30-23(29)19-20(28)15-9-10-18(26-12-6-11-25(2)13-14-26)24-21(15)27-16-7-4-5-8-17(16)31-22(19)27;2*1-2-5-9-10-6-4-8-11(9)7-3-1;1-5-3-9-6(2-7)4-8-5;1-2-3;;;;;;;/h3-4,6-9,14-15H,5,10-13,16H2,1-2H3,(H,30,36);4-5,7-10H,3,6,11-14H2,1-2H3;2*1-8H2;3-4H,2,7H2,1H3;3H,2H2,1H3;1H4;;5*1H/q;;;;;;;+3;;;;;/p-3.

What are the key properties of ethanol;ethyl 2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate;methane;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;(5-methylpyrazin-2-yl)methanamine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium;trichloroalumane;chloride;hydrochloride?

ethanol;ethyl 2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate;methane;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;(5-methylpyrazin-2-yl)methanamine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium;trichloroalumane;chloride;hydrochloride has a molecular weight of 1646.18 g/mol, XLogP of 9.23, 8 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for ethanol;ethyl 2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate;methane;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;(5-methylpyrazin-2-yl)methanamine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium;trichloroalumane;chloride;hydrochloride is sourced from PubChem (CID 157223887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).