bis(2-hydroxyethyl)-methyl-propylazanium;2-isocyanatoethyl 2-methylprop-2-enoate;methyl-bis[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]azanium;methyl sulfate

C47H82N4O25S2 — CID 159532674

About bis(2-hydroxyethyl)-methyl-propylazanium;2-isocyanatoethyl 2-methylprop-2-enoate;methyl-bis[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]azanium;methyl sulfate

bis(2-hydroxyethyl)-methyl-propylazanium;2-isocyanatoethyl 2-methylprop-2-enoate;methyl-bis[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]azanium;methyl sulfate (PubChem CID 159532674) has the molecular formula C47H82N4O25S2 and a molecular weight of 1167.31 g/mol. Its IUPAC name is bis(2-hydroxyethyl)-methyl-propylazanium;2-isocyanatoethyl 2-methylprop-2-enoate;methyl-bis[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]azanium;methyl sulfate.

Molecular Properties

• Compound Name: bis(2-hydroxyethyl)-methyl-propylazanium;2-isocyanatoethyl 2-methylprop-2-enoate;methyl-bis[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]azanium;methyl sulfate
• PubChem CID: 159532674
• Molecular Formula: C47H82N4O25S2
• Molecular Weight: 1167.31 g/mol
• Exact Mass: 1166.47
• IUPAC Name: bis(2-hydroxyethyl)-methyl-propylazanium;2-isocyanatoethyl 2-methylprop-2-enoate;methyl-bis[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]azanium;methyl sulfate
• SMILES: C=C(C)C(=O)OCCCC(=O)OCC[N+](C)(CCOC(=O)CCCOC(=O)C(=C)C)CCOC(=O)NCCOC(=O)C(=C)C.C=C(C)C(=O)OCCN=C=O.CCC[N+](C)(CCO)CCO.COS(=O)(=O)[O-].COS(=O)(=O)[O-]
• InChI: InChI=1S/C30H46N2O12.C8H20NO2.C7H9NO3.2CH4O4S/c1-22(2)27(35)41-16-8-10-25(33)39-19-13-32(7,14-20-40-26(34)11-9-17-42-28(36)23(3)4)15-21-44-30(38)31-12-18-43-29(37)24(5)6;1-3-4-9(2,5-7-10)6-8-11;1-6(2)7(10)11-4-3-8-5-9;2*1-5-6(2,3)4/h1,3,5,8-21H2,2,4,6-7H3;10-11H,3-8H2,1-2H3;1,3-4H2,2H3;2*1H3,(H,2,3,4)/q;+1;;;/p-1
• InChIKey: QIRWTXMXHSITGG-UHFFFAOYSA-M
• XLogP: 0.62
• TPSA: 398.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 35
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1167.31
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl)-methyl-propylazanium;2-isocyanatoethyl 2-methylprop-2-enoate;methyl-bis[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]azanium;methyl sulfate?

The IUPAC name of bis(2-hydroxyethyl)-methyl-propylazanium;2-isocyanatoethyl 2-methylprop-2-enoate;methyl-bis[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]azanium;methyl sulfate (CID 159532674) is bis(2-hydroxyethyl)-methyl-propylazanium;2-isocyanatoethyl 2-methylprop-2-enoate;methyl-bis[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]azanium;methyl sulfate.

What is the SMILES notation for bis(2-hydroxyethyl)-methyl-propylazanium;2-isocyanatoethyl 2-methylprop-2-enoate;methyl-bis[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]azanium;methyl sulfate?

The canonical SMILES for bis(2-hydroxyethyl)-methyl-propylazanium;2-isocyanatoethyl 2-methylprop-2-enoate;methyl-bis[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]azanium;methyl sulfate is C=C(C)C(=O)OCCCC(=O)OCC[N+](C)(CCOC(=O)CCCOC(=O)C(=C)C)CCOC(=O)NCCOC(=O)C(=C)C.C=C(C)C(=O)OCCN=C=O.CCC[N+](C)(CCO)CCO.COS(=O)(=O)[O-].COS(=O)(=O)[O-].

What is the InChIKey of bis(2-hydroxyethyl)-methyl-propylazanium;2-isocyanatoethyl 2-methylprop-2-enoate;methyl-bis[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]azanium;methyl sulfate?

The InChIKey is QIRWTXMXHSITGG-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H46N2O12.C8H20NO2.C7H9NO3.2CH4O4S/c1-22(2)27(35)41-16-8-10-25(33)39-19-13-32(7,14-20-40-26(34)11-9-17-42-28(36)23(3)4)15-21-44-30(38)31-12-18-43-29(37)24(5)6;1-3-4-9(2,5-7-10)6-8-11;1-6(2)7(10)11-4-3-8-5-9;2*1-5-6(2,3)4/h1,3,5,8-21H2,2,4,6-7H3;10-11H,3-8H2,1-2H3;1,3-4H2,2H3;2*1H3,(H,2,3,4)/q;+1;;;/p-1.

What are the key properties of bis(2-hydroxyethyl)-methyl-propylazanium;2-isocyanatoethyl 2-methylprop-2-enoate;methyl-bis[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]azanium;methyl sulfate?

bis(2-hydroxyethyl)-methyl-propylazanium;2-isocyanatoethyl 2-methylprop-2-enoate;methyl-bis[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]azanium;methyl sulfate has a molecular weight of 1167.31 g/mol, XLogP of 0.62, 35 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-hydroxyethyl)-methyl-propylazanium;2-isocyanatoethyl 2-methylprop-2-enoate;methyl-bis[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]azanium;methyl sulfate is sourced from PubChem (CID 159532674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).