[(Z)-but-1-enyl]benzene;N-cyclopropyl-2-[2-(cyclopropylsulfanylamino)ethyl]-2-azaspiro[3.3]heptan-6-amine;methanol;2,2,2-trifluoroacetic acid;1,1,1-trifluoroethane

C29H45F6N3O3S — CID 142338743

About [(Z)-but-1-enyl]benzene;N-cyclopropyl-2-[2-(cyclopropylsulfanylamino)ethyl]-2-azaspiro[3.3]heptan-6-amine;methanol;2,2,2-trifluoroacetic acid;1,1,1-trifluoroethane

[(Z)-but-1-enyl]benzene;N-cyclopropyl-2-[2-(cyclopropylsulfanylamino)ethyl]-2-azaspiro[3.3]heptan-6-amine;methanol;2,2,2-trifluoroacetic acid;1,1,1-trifluoroethane (PubChem CID 142338743) has the molecular formula C29H45F6N3O3S and a molecular weight of 629.75 g/mol. Its IUPAC name is [(Z)-but-1-enyl]benzene;N-cyclopropyl-2-[2-(cyclopropylsulfanylamino)ethyl]-2-azaspiro[3.3]heptan-6-amine;methanol;2,2,2-trifluoroacetic acid;1,1,1-trifluoroethane.

Molecular Properties

• Compound Name: [(Z)-but-1-enyl]benzene;N-cyclopropyl-2-[2-(cyclopropylsulfanylamino)ethyl]-2-azaspiro[3.3]heptan-6-amine;methanol;2,2,2-trifluoroacetic acid;1,1,1-trifluoroethane
• PubChem CID: 142338743
• Molecular Formula: C29H45F6N3O3S
• Molecular Weight: 629.75 g/mol
• Exact Mass: 629.31
• IUPAC Name: [(Z)-but-1-enyl]benzene;N-cyclopropyl-2-[2-(cyclopropylsulfanylamino)ethyl]-2-azaspiro[3.3]heptan-6-amine;methanol;2,2,2-trifluoroacetic acid;1,1,1-trifluoroethane
• SMILES: C(CN1CC2(CC(NC3CC3)C2)C1)NSC1CC1.CC(F)(F)F.CC/C=C\c1ccccc1.CO.O=C(O)C(F)(F)F
• InChI: InChI=1S/C14H25N3S.C10H12.C2HF3O2.C2H3F3.CH4O/c1-2-11(1)16-12-7-14(8-12)9-17(10-14)6-5-15-18-13-3-4-13;1-2-3-7-10-8-5-4-6-9-10;3-2(4,5)1(6)7;1-2(3,4)5;1-2/h11-13,15-16H,1-10H2;3-9H,2H2,1H3;(H,6,7);1H3;2H,1H3/b;7-3-
• InChIKey: GYYGLXXMCZKLHR-NIEYHDTESA-N
• XLogP: 6.52
• TPSA: 84.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.75
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(Z)-but-1-enyl]benzene;N-cyclopropyl-2-[2-(cyclopropylsulfanylamino)ethyl]-2-azaspiro[3.3]heptan-6-amine;methanol;2,2,2-trifluoroacetic acid;1,1,1-trifluoroethane?

The IUPAC name of [(Z)-but-1-enyl]benzene;N-cyclopropyl-2-[2-(cyclopropylsulfanylamino)ethyl]-2-azaspiro[3.3]heptan-6-amine;methanol;2,2,2-trifluoroacetic acid;1,1,1-trifluoroethane (CID 142338743) is [(Z)-but-1-enyl]benzene;N-cyclopropyl-2-[2-(cyclopropylsulfanylamino)ethyl]-2-azaspiro[3.3]heptan-6-amine;methanol;2,2,2-trifluoroacetic acid;1,1,1-trifluoroethane.

What is the SMILES notation for [(Z)-but-1-enyl]benzene;N-cyclopropyl-2-[2-(cyclopropylsulfanylamino)ethyl]-2-azaspiro[3.3]heptan-6-amine;methanol;2,2,2-trifluoroacetic acid;1,1,1-trifluoroethane?

The canonical SMILES for [(Z)-but-1-enyl]benzene;N-cyclopropyl-2-[2-(cyclopropylsulfanylamino)ethyl]-2-azaspiro[3.3]heptan-6-amine;methanol;2,2,2-trifluoroacetic acid;1,1,1-trifluoroethane is C(CN1CC2(CC(NC3CC3)C2)C1)NSC1CC1.CC(F)(F)F.CC/C=C\c1ccccc1.CO.O=C(O)C(F)(F)F.

What is the InChIKey of [(Z)-but-1-enyl]benzene;N-cyclopropyl-2-[2-(cyclopropylsulfanylamino)ethyl]-2-azaspiro[3.3]heptan-6-amine;methanol;2,2,2-trifluoroacetic acid;1,1,1-trifluoroethane?

The InChIKey is GYYGLXXMCZKLHR-NIEYHDTESA-N. The full InChI is InChI=1S/C14H25N3S.C10H12.C2HF3O2.C2H3F3.CH4O/c1-2-11(1)16-12-7-14(8-12)9-17(10-14)6-5-15-18-13-3-4-13;1-2-3-7-10-8-5-4-6-9-10;3-2(4,5)1(6)7;1-2(3,4)5;1-2/h11-13,15-16H,1-10H2;3-9H,2H2,1H3;(H,6,7);1H3;2H,1H3/b;7-3-;;;.

What are the key properties of [(Z)-but-1-enyl]benzene;N-cyclopropyl-2-[2-(cyclopropylsulfanylamino)ethyl]-2-azaspiro[3.3]heptan-6-amine;methanol;2,2,2-trifluoroacetic acid;1,1,1-trifluoroethane?

[(Z)-but-1-enyl]benzene;N-cyclopropyl-2-[2-(cyclopropylsulfanylamino)ethyl]-2-azaspiro[3.3]heptan-6-amine;methanol;2,2,2-trifluoroacetic acid;1,1,1-trifluoroethane has a molecular weight of 629.75 g/mol, XLogP of 6.52, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-but-1-enyl]benzene;N-cyclopropyl-2-[2-(cyclopropylsulfanylamino)ethyl]-2-azaspiro[3.3]heptan-6-amine;methanol;2,2,2-trifluoroacetic acid;1,1,1-trifluoroethane is sourced from PubChem (CID 142338743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).