2-(2-aminoethoxy)ethanamine;1-azido-2-(2-azidoethoxy)ethane;2-(2-hydroxyethoxy)ethanol;methane;4-methylbenzenesulfonyl chloride;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate

C42H79ClN8O14S3 — CID 160779178

About 2-(2-aminoethoxy)ethanamine;1-azido-2-(2-azidoethoxy)ethane;2-(2-hydroxyethoxy)ethanol;methane;4-methylbenzenesulfonyl chloride;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate

2-(2-aminoethoxy)ethanamine;1-azido-2-(2-azidoethoxy)ethane;2-(2-hydroxyethoxy)ethanol;methane;4-methylbenzenesulfonyl chloride;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 160779178) has the molecular formula C42H79ClN8O14S3 and a molecular weight of 1051.79 g/mol. Its IUPAC name is 2-(2-aminoethoxy)ethanamine;1-azido-2-(2-azidoethoxy)ethane;2-(2-hydroxyethoxy)ethanol;methane;4-methylbenzenesulfonyl chloride;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 2-(2-aminoethoxy)ethanamine;1-azido-2-(2-azidoethoxy)ethane;2-(2-hydroxyethoxy)ethanol;methane;4-methylbenzenesulfonyl chloride;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate
• PubChem CID: 160779178
• Molecular Formula: C42H79ClN8O14S3
• Molecular Weight: 1051.79 g/mol
• Exact Mass: 1050.46
• IUPAC Name: 2-(2-aminoethoxy)ethanamine;1-azido-2-(2-azidoethoxy)ethane;2-(2-hydroxyethoxy)ethanol;methane;4-methylbenzenesulfonyl chloride;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate
• SMILES: C.C.C.C.C.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)OCCOCCOS(=O)(=O)c2ccc(C)cc2)cc1.NCCOCCN.OCCOCCO.[N-]=[N+]=NCCOCCN=[N+]=[N-]
• InChI: InChI=1S/C18H22O7S2.C7H7ClO2S.C4H8N6O.C4H12N2O.C4H10O3.5CH4/c1-15-3-7-17(8-4-15)26(19,20)24-13-11-23-12-14-25-27(21,22)18-9-5-16(2)6-10-18;1-6-2-4-7(5-3-6)11(8,9)10;5-9-7-1-3-11-4-2-8-10-6;2*5-1-3-7-4-2-6;;;;;/h3-10H,11-14H2,1-2H3;2-5H,1H3;1-4H2;1-6H2;5-6H,1-4H2;5*1H4
• InChIKey: SAIQNGMCZNGISM-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 347.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1051.79
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethoxy)ethanamine;1-azido-2-(2-azidoethoxy)ethane;2-(2-hydroxyethoxy)ethanol;methane;4-methylbenzenesulfonyl chloride;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate?

The IUPAC name of 2-(2-aminoethoxy)ethanamine;1-azido-2-(2-azidoethoxy)ethane;2-(2-hydroxyethoxy)ethanol;methane;4-methylbenzenesulfonyl chloride;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate (CID 160779178) is 2-(2-aminoethoxy)ethanamine;1-azido-2-(2-azidoethoxy)ethane;2-(2-hydroxyethoxy)ethanol;methane;4-methylbenzenesulfonyl chloride;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate.

What is the SMILES notation for 2-(2-aminoethoxy)ethanamine;1-azido-2-(2-azidoethoxy)ethane;2-(2-hydroxyethoxy)ethanol;methane;4-methylbenzenesulfonyl chloride;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate?

The canonical SMILES for 2-(2-aminoethoxy)ethanamine;1-azido-2-(2-azidoethoxy)ethane;2-(2-hydroxyethoxy)ethanol;methane;4-methylbenzenesulfonyl chloride;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate is C.C.C.C.C.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)OCCOCCOS(=O)(=O)c2ccc(C)cc2)cc1.NCCOCCN.OCCOCCO.[N-]=[N+]=NCCOCCN=[N+]=[N-].

What is the InChIKey of 2-(2-aminoethoxy)ethanamine;1-azido-2-(2-azidoethoxy)ethane;2-(2-hydroxyethoxy)ethanol;methane;4-methylbenzenesulfonyl chloride;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate?

The InChIKey is SAIQNGMCZNGISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O7S2.C7H7ClO2S.C4H8N6O.C4H12N2O.C4H10O3.5CH4/c1-15-3-7-17(8-4-15)26(19,20)24-13-11-23-12-14-25-27(21,22)18-9-5-16(2)6-10-18;1-6-2-4-7(5-3-6)11(8,9)10;5-9-7-1-3-11-4-2-8-10-6;2*5-1-3-7-4-2-6;;;;;/h3-10H,11-14H2,1-2H3;2-5H,1H3;1-4H2;1-6H2;5-6H,1-4H2;5*1H4.

What are the key properties of 2-(2-aminoethoxy)ethanamine;1-azido-2-(2-azidoethoxy)ethane;2-(2-hydroxyethoxy)ethanol;methane;4-methylbenzenesulfonyl chloride;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate?

2-(2-aminoethoxy)ethanamine;1-azido-2-(2-azidoethoxy)ethane;2-(2-hydroxyethoxy)ethanol;methane;4-methylbenzenesulfonyl chloride;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 1051.79 g/mol, XLogP of 7.07, 25 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-aminoethoxy)ethanamine;1-azido-2-(2-azidoethoxy)ethane;2-(2-hydroxyethoxy)ethanol;methane;4-methylbenzenesulfonyl chloride;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 160779178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).