azane;[2-[1-[4-[2-[3-[2-[4-[2,3-bis[(2-chloroacetyl)oxy]propoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]butan-2-yloxy]-2-oxoethyl]azanium;1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;chloride

C55H90Cl3N5O12S — CID 159735221

About azane;[2-[1-[4-[2-[3-[2-[4-[2,3-bis[(2-chloroacetyl)oxy]propoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]butan-2-yloxy]-2-oxoethyl]azanium;1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;chloride

azane;[2-[1-[4-[2-[3-[2-[4-[2,3-bis[(2-chloroacetyl)oxy]propoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]butan-2-yloxy]-2-oxoethyl]azanium;1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;chloride (PubChem CID 159735221) has the molecular formula C55H90Cl3N5O12S and a molecular weight of 1151.77 g/mol. Its IUPAC name is azane;[2-[1-[4-[2-[3-[2-[4-[2,3-bis[(2-chloroacetyl)oxy]propoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]butan-2-yloxy]-2-oxoethyl]azanium;1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;chloride.

Molecular Properties

• Compound Name: azane;[2-[1-[4-[2-[3-[2-[4-[2,3-bis[(2-chloroacetyl)oxy]propoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]butan-2-yloxy]-2-oxoethyl]azanium;1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;chloride
• PubChem CID: 159735221
• Molecular Formula: C55H90Cl3N5O12S
• Molecular Weight: 1151.77 g/mol
• Exact Mass: 1149.54
• IUPAC Name: azane;[2-[1-[4-[2-[3-[2-[4-[2,3-bis[(2-chloroacetyl)oxy]propoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]butan-2-yloxy]-2-oxoethyl]azanium;1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;chloride
• SMILES: C=CC(=O)NC(C)(C)C.CC(C)(C)N1CC1.CC(C)(C)OS(C)(=O)=O.CCC(COc1ccc(C(C)(C)c2cccc(C(C)(C)c3ccc(OCC(COC(=O)CCl)OC(=O)CCl)cc3)c2)cc1)OC(=O)C[NH3+].N.N.[Cl-]
• InChI: InChI=1S/C37H45Cl2NO8.C7H13NO.C6H13N.C5H12O3S.ClH.2H3N/c1-6-29(47-35(43)21-40)22-44-30-14-10-25(11-15-30)36(2,3)27-8-7-9-28(18-27)37(4,5)26-12-16-31(17-13-26)45-23-32(48-34(42)20-39)24-46-33(41)19-38;1-5-6(9)8-7(2,3)4;1-6(2,3)7-4-5-7;1-5(2,3)8-9(4,6)7;;;/h7-18,29,32H,6,19-24,40H2,1-5H3;5H,1H2,2-4H3,(H,8,9);4-5H2,1-3H3;1-4H3;1H;2*1H3
• InChIKey: ZUXUZKOAKNGYSL-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 270.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.77
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azane;[2-[1-[4-[2-[3-[2-[4-[2,3-bis[(2-chloroacetyl)oxy]propoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]butan-2-yloxy]-2-oxoethyl]azanium;1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;chloride?

The IUPAC name of azane;[2-[1-[4-[2-[3-[2-[4-[2,3-bis[(2-chloroacetyl)oxy]propoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]butan-2-yloxy]-2-oxoethyl]azanium;1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;chloride (CID 159735221) is azane;[2-[1-[4-[2-[3-[2-[4-[2,3-bis[(2-chloroacetyl)oxy]propoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]butan-2-yloxy]-2-oxoethyl]azanium;1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;chloride.

What is the SMILES notation for azane;[2-[1-[4-[2-[3-[2-[4-[2,3-bis[(2-chloroacetyl)oxy]propoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]butan-2-yloxy]-2-oxoethyl]azanium;1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;chloride?

The canonical SMILES for azane;[2-[1-[4-[2-[3-[2-[4-[2,3-bis[(2-chloroacetyl)oxy]propoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]butan-2-yloxy]-2-oxoethyl]azanium;1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;chloride is C=CC(=O)NC(C)(C)C.CC(C)(C)N1CC1.CC(C)(C)OS(C)(=O)=O.CCC(COc1ccc(C(C)(C)c2cccc(C(C)(C)c3ccc(OCC(COC(=O)CCl)OC(=O)CCl)cc3)c2)cc1)OC(=O)C[NH3+].N.N.[Cl-].

What is the InChIKey of azane;[2-[1-[4-[2-[3-[2-[4-[2,3-bis[(2-chloroacetyl)oxy]propoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]butan-2-yloxy]-2-oxoethyl]azanium;1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;chloride?

The InChIKey is ZUXUZKOAKNGYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45Cl2NO8.C7H13NO.C6H13N.C5H12O3S.ClH.2H3N/c1-6-29(47-35(43)21-40)22-44-30-14-10-25(11-15-30)36(2,3)27-8-7-9-28(18-27)37(4,5)26-12-16-31(17-13-26)45-23-32(48-34(42)20-39)24-46-33(41)19-38;1-5-6(9)8-7(2,3)4;1-6(2,3)7-4-5-7;1-5(2,3)8-9(4,6)7;;;/h7-18,29,32H,6,19-24,40H2,1-5H3;5H,1H2,2-4H3,(H,8,9);4-5H2,1-3H3;1-4H3;1H;2*1H3.

What are the key properties of azane;[2-[1-[4-[2-[3-[2-[4-[2,3-bis[(2-chloroacetyl)oxy]propoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]butan-2-yloxy]-2-oxoethyl]azanium;1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;chloride?

azane;[2-[1-[4-[2-[3-[2-[4-[2,3-bis[(2-chloroacetyl)oxy]propoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]butan-2-yloxy]-2-oxoethyl]azanium;1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;chloride has a molecular weight of 1151.77 g/mol, XLogP of 5.87, 20 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for azane;[2-[1-[4-[2-[3-[2-[4-[2,3-bis[(2-chloroacetyl)oxy]propoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]butan-2-yloxy]-2-oxoethyl]azanium;1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;chloride is sourced from PubChem (CID 159735221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).