1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;1-[4-[1-[4-(2-hydroxy-3-prop-2-ynoxypropoxy)phenyl]-2-methylprop-1-enyl]phenoxy]butan-2-ol

C44H70N2O9S — CID 159215359

About 1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;1-[4-[1-[4-(2-hydroxy-3-prop-2-ynoxypropoxy)phenyl]-2-methylprop-1-enyl]phenoxy]butan-2-ol

1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;1-[4-[1-[4-(2-hydroxy-3-prop-2-ynoxypropoxy)phenyl]-2-methylprop-1-enyl]phenoxy]butan-2-ol (PubChem CID 159215359) has the molecular formula C44H70N2O9S and a molecular weight of 803.12 g/mol. Its IUPAC name is 1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;1-[4-[1-[4-(2-hydroxy-3-prop-2-ynoxypropoxy)phenyl]-2-methylprop-1-enyl]phenoxy]butan-2-ol.

Molecular Properties

• Compound Name: 1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;1-[4-[1-[4-(2-hydroxy-3-prop-2-ynoxypropoxy)phenyl]-2-methylprop-1-enyl]phenoxy]butan-2-ol
• PubChem CID: 159215359
• Molecular Formula: C44H70N2O9S
• Molecular Weight: 803.12 g/mol
• Exact Mass: 802.48
• IUPAC Name: 1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;1-[4-[1-[4-(2-hydroxy-3-prop-2-ynoxypropoxy)phenyl]-2-methylprop-1-enyl]phenoxy]butan-2-ol
• SMILES: C#CCOCC(O)COc1ccc(C(=C(C)C)c2ccc(OCC(O)CC)cc2)cc1.C=CC(=O)NC(C)(C)C.CC(C)(C)N1CC1.CC(C)(C)OS(C)(=O)=O
• InChI: InChI=1S/C26H32O5.C7H13NO.C6H13N.C5H12O3S/c1-5-15-29-16-23(28)18-31-25-13-9-21(10-14-25)26(19(3)4)20-7-11-24(12-8-20)30-17-22(27)6-2;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/h1,7-14,22-23,27-28H,6,15-18H2,2-4H3;5H,1H2,2-4H3,(H,8,9);4-5H2,1-3H3;1-4H3
• InChIKey: KQZNWZOIDFQZPL-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 143.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.12
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;1-[4-[1-[4-(2-hydroxy-3-prop-2-ynoxypropoxy)phenyl]-2-methylprop-1-enyl]phenoxy]butan-2-ol?

The IUPAC name of 1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;1-[4-[1-[4-(2-hydroxy-3-prop-2-ynoxypropoxy)phenyl]-2-methylprop-1-enyl]phenoxy]butan-2-ol (CID 159215359) is 1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;1-[4-[1-[4-(2-hydroxy-3-prop-2-ynoxypropoxy)phenyl]-2-methylprop-1-enyl]phenoxy]butan-2-ol.

What is the SMILES notation for 1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;1-[4-[1-[4-(2-hydroxy-3-prop-2-ynoxypropoxy)phenyl]-2-methylprop-1-enyl]phenoxy]butan-2-ol?

The canonical SMILES for 1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;1-[4-[1-[4-(2-hydroxy-3-prop-2-ynoxypropoxy)phenyl]-2-methylprop-1-enyl]phenoxy]butan-2-ol is C#CCOCC(O)COc1ccc(C(=C(C)C)c2ccc(OCC(O)CC)cc2)cc1.C=CC(=O)NC(C)(C)C.CC(C)(C)N1CC1.CC(C)(C)OS(C)(=O)=O.

What is the InChIKey of 1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;1-[4-[1-[4-(2-hydroxy-3-prop-2-ynoxypropoxy)phenyl]-2-methylprop-1-enyl]phenoxy]butan-2-ol?

The InChIKey is KQZNWZOIDFQZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O5.C7H13NO.C6H13N.C5H12O3S/c1-5-15-29-16-23(28)18-31-25-13-9-21(10-14-25)26(19(3)4)20-7-11-24(12-8-20)30-17-22(27)6-2;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/h1,7-14,22-23,27-28H,6,15-18H2,2-4H3;5H,1H2,2-4H3,(H,8,9);4-5H2,1-3H3;1-4H3.

What are the key properties of 1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;1-[4-[1-[4-(2-hydroxy-3-prop-2-ynoxypropoxy)phenyl]-2-methylprop-1-enyl]phenoxy]butan-2-ol?

1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;1-[4-[1-[4-(2-hydroxy-3-prop-2-ynoxypropoxy)phenyl]-2-methylprop-1-enyl]phenoxy]butan-2-ol has a molecular weight of 803.12 g/mol, XLogP of 7.02, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;1-[4-[1-[4-(2-hydroxy-3-prop-2-ynoxypropoxy)phenyl]-2-methylprop-1-enyl]phenoxy]butan-2-ol is sourced from PubChem (CID 159215359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).