sodium;4-chloro-2,6,7-trimethylquinazoline;ethanimidamide;methane;methyl 2-amino-4,5-dimethylbenzoate;phosphoryl trichloride;3-[2-(sulfamoylamino)ethyl]azetidine;2,6,7-trimethyl-3H-quinazolin-4-one;2,6,7-trimethyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;acetate;hydrochloride

C58H86Cl5N15NaO10PS2 — CID 165079823

About sodium;4-chloro-2,6,7-trimethylquinazoline;ethanimidamide;methane;methyl 2-amino-4,5-dimethylbenzoate;phosphoryl trichloride;3-[2-(sulfamoylamino)ethyl]azetidine;2,6,7-trimethyl-3H-quinazolin-4-one;2,6,7-trimethyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;acetate;hydrochloride

sodium;4-chloro-2,6,7-trimethylquinazoline;ethanimidamide;methane;methyl 2-amino-4,5-dimethylbenzoate;phosphoryl trichloride;3-[2-(sulfamoylamino)ethyl]azetidine;2,6,7-trimethyl-3H-quinazolin-4-one;2,6,7-trimethyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;acetate;hydrochloride (PubChem CID 165079823) has the molecular formula C58H86Cl5N15NaO10PS2 and a molecular weight of 1448.78 g/mol. Its IUPAC name is sodium;4-chloro-2,6,7-trimethylquinazoline;ethanimidamide;methane;methyl 2-amino-4,5-dimethylbenzoate;phosphoryl trichloride;3-[2-(sulfamoylamino)ethyl]azetidine;2,6,7-trimethyl-3H-quinazolin-4-one;2,6,7-trimethyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;acetate;hydrochloride.

Molecular Properties

• Compound Name: sodium;4-chloro-2,6,7-trimethylquinazoline;ethanimidamide;methane;methyl 2-amino-4,5-dimethylbenzoate;phosphoryl trichloride;3-[2-(sulfamoylamino)ethyl]azetidine;2,6,7-trimethyl-3H-quinazolin-4-one;2,6,7-trimethyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;acetate;hydrochloride
• PubChem CID: 165079823
• Molecular Formula: C58H86Cl5N15NaO10PS2
• Molecular Weight: 1448.78 g/mol
• Exact Mass: 1445.42
• IUPAC Name: sodium;4-chloro-2,6,7-trimethylquinazoline;ethanimidamide;methane;methyl 2-amino-4,5-dimethylbenzoate;phosphoryl trichloride;3-[2-(sulfamoylamino)ethyl]azetidine;2,6,7-trimethyl-3H-quinazolin-4-one;2,6,7-trimethyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;acetate;hydrochloride
• SMILES: C.CC(=O)[O-].COC(=O)c1cc(C)c(C)cc1N.Cc1nc(Cl)c2cc(C)c(C)cc2n1.Cc1nc(N2CC(CCNS(N)(=O)=O)C2)c2cc(C)c(C)cc2n1.Cc1nc2cc(C)c(C)cc2c(=O)[nH]1.Cl.NS(=O)(=O)NCCC1CNC1.O=P(Cl)(Cl)Cl.[H]/N=C(\C)N.[Na+]
• InChI: InChI=1S/C16H23N5O2S.C11H11ClN2.C11H12N2O.C10H13NO2.C5H13N3O2S.C2H6N2.C2H4O2.CH4.Cl3OP.ClH.Na/c1-10-6-14-15(7-11(10)2)19-12(3)20-16(14)21-8-13(9-21)4-5-18-24(17,22)23;1-6-4-9-10(5-7(6)2)13-8(3)14-11(9)12;1-6-4-9-10(5-7(6)2)12-8(3)13-11(9)14;1-6-4-8(10(12)13-3)9(11)5-7(6)2;6-11(9,10)8-2-1-5-3-7-4-5;2*1-2(3)4;;1-5(2,3)4;;/h6-7,13,18H,4-5,8-9H2,1-3H3,(H2,17,22,23);4-5H,1-3H3;4-5H,1-3H3,(H,12,13,14);4-5H,11H2,1-3H3;5,7-8H,1-4H2,(H2,6,9,10);1H3,(H3,3,4);1H3,(H,3,4);1H4;;1H;/q;;;;;;;;;;+1/p-1
• InChIKey: SAMHAWXYAAWMQU-UHFFFAOYSA-M
• XLogP: 5.86
• TPSA: 416.35 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1448.78
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;4-chloro-2,6,7-trimethylquinazoline;ethanimidamide;methane;methyl 2-amino-4,5-dimethylbenzoate;phosphoryl trichloride;3-[2-(sulfamoylamino)ethyl]azetidine;2,6,7-trimethyl-3H-quinazolin-4-one;2,6,7-trimethyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;acetate;hydrochloride?

The IUPAC name of sodium;4-chloro-2,6,7-trimethylquinazoline;ethanimidamide;methane;methyl 2-amino-4,5-dimethylbenzoate;phosphoryl trichloride;3-[2-(sulfamoylamino)ethyl]azetidine;2,6,7-trimethyl-3H-quinazolin-4-one;2,6,7-trimethyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;acetate;hydrochloride (CID 165079823) is sodium;4-chloro-2,6,7-trimethylquinazoline;ethanimidamide;methane;methyl 2-amino-4,5-dimethylbenzoate;phosphoryl trichloride;3-[2-(sulfamoylamino)ethyl]azetidine;2,6,7-trimethyl-3H-quinazolin-4-one;2,6,7-trimethyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;acetate;hydrochloride.

What is the SMILES notation for sodium;4-chloro-2,6,7-trimethylquinazoline;ethanimidamide;methane;methyl 2-amino-4,5-dimethylbenzoate;phosphoryl trichloride;3-[2-(sulfamoylamino)ethyl]azetidine;2,6,7-trimethyl-3H-quinazolin-4-one;2,6,7-trimethyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;acetate;hydrochloride?

The canonical SMILES for sodium;4-chloro-2,6,7-trimethylquinazoline;ethanimidamide;methane;methyl 2-amino-4,5-dimethylbenzoate;phosphoryl trichloride;3-[2-(sulfamoylamino)ethyl]azetidine;2,6,7-trimethyl-3H-quinazolin-4-one;2,6,7-trimethyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;acetate;hydrochloride is C.CC(=O)[O-].COC(=O)c1cc(C)c(C)cc1N.Cc1nc(Cl)c2cc(C)c(C)cc2n1.Cc1nc(N2CC(CCNS(N)(=O)=O)C2)c2cc(C)c(C)cc2n1.Cc1nc2cc(C)c(C)cc2c(=O)[nH]1.Cl.NS(=O)(=O)NCCC1CNC1.O=P(Cl)(Cl)Cl.[H]/N=C(\C)N.[Na+].

What is the InChIKey of sodium;4-chloro-2,6,7-trimethylquinazoline;ethanimidamide;methane;methyl 2-amino-4,5-dimethylbenzoate;phosphoryl trichloride;3-[2-(sulfamoylamino)ethyl]azetidine;2,6,7-trimethyl-3H-quinazolin-4-one;2,6,7-trimethyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;acetate;hydrochloride?

The InChIKey is SAMHAWXYAAWMQU-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H23N5O2S.C11H11ClN2.C11H12N2O.C10H13NO2.C5H13N3O2S.C2H6N2.C2H4O2.CH4.Cl3OP.ClH.Na/c1-10-6-14-15(7-11(10)2)19-12(3)20-16(14)21-8-13(9-21)4-5-18-24(17,22)23;1-6-4-9-10(5-7(6)2)13-8(3)14-11(9)12;1-6-4-9-10(5-7(6)2)12-8(3)13-11(9)14;1-6-4-8(10(12)13-3)9(11)5-7(6)2;6-11(9,10)8-2-1-5-3-7-4-5;2*1-2(3)4;;1-5(2,3)4;;/h6-7,13,18H,4-5,8-9H2,1-3H3,(H2,17,22,23);4-5H,1-3H3;4-5H,1-3H3,(H,12,13,14);4-5H,11H2,1-3H3;5,7-8H,1-4H2,(H2,6,9,10);1H3,(H3,3,4);1H3,(H,3,4);1H4;;1H;/q;;;;;;;;;;+1/p-1.

What are the key properties of sodium;4-chloro-2,6,7-trimethylquinazoline;ethanimidamide;methane;methyl 2-amino-4,5-dimethylbenzoate;phosphoryl trichloride;3-[2-(sulfamoylamino)ethyl]azetidine;2,6,7-trimethyl-3H-quinazolin-4-one;2,6,7-trimethyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;acetate;hydrochloride?

sodium;4-chloro-2,6,7-trimethylquinazoline;ethanimidamide;methane;methyl 2-amino-4,5-dimethylbenzoate;phosphoryl trichloride;3-[2-(sulfamoylamino)ethyl]azetidine;2,6,7-trimethyl-3H-quinazolin-4-one;2,6,7-trimethyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;acetate;hydrochloride has a molecular weight of 1448.78 g/mol, XLogP of 5.86, 10 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;4-chloro-2,6,7-trimethylquinazoline;ethanimidamide;methane;methyl 2-amino-4,5-dimethylbenzoate;phosphoryl trichloride;3-[2-(sulfamoylamino)ethyl]azetidine;2,6,7-trimethyl-3H-quinazolin-4-one;2,6,7-trimethyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;acetate;hydrochloride is sourced from PubChem (CID 165079823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).