buta-1,3-dien-2-amine;N,N-dimethylmethanamine;N',N'-dimethyl-N-[1-[5-[5-oxo-11-(trifluoromethyl)-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl]-2-pyridinyl]ethenyl]ethane-1,2-diamine;methanimine

C33H44F3N9OS — CID 170610487

About buta-1,3-dien-2-amine;N,N-dimethylmethanamine;N',N'-dimethyl-N-[1-[5-[5-oxo-11-(trifluoromethyl)-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl]-2-pyridinyl]ethenyl]ethane-1,2-diamine;methanimine

buta-1,3-dien-2-amine;N,N-dimethylmethanamine;N',N'-dimethyl-N-[1-[5-[5-oxo-11-(trifluoromethyl)-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl]-2-pyridinyl]ethenyl]ethane-1,2-diamine;methanimine (PubChem CID 170610487) has the molecular formula C33H44F3N9OS and a molecular weight of 671.84 g/mol. Its IUPAC name is buta-1,3-dien-2-amine;N,N-dimethylmethanamine;N',N'-dimethyl-N-[1-[5-[5-oxo-11-(trifluoromethyl)-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl]-2-pyridinyl]ethenyl]ethane-1,2-diamine;methanimine.

Molecular Properties

• Compound Name: buta-1,3-dien-2-amine;N,N-dimethylmethanamine;N',N'-dimethyl-N-[1-[5-[5-oxo-11-(trifluoromethyl)-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl]-2-pyridinyl]ethenyl]ethane-1,2-diamine;methanimine
• PubChem CID: 170610487
• Molecular Formula: C33H44F3N9OS
• Molecular Weight: 671.84 g/mol
• Exact Mass: 671.33
• IUPAC Name: buta-1,3-dien-2-amine;N,N-dimethylmethanamine;N',N'-dimethyl-N-[1-[5-[5-oxo-11-(trifluoromethyl)-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl]-2-pyridinyl]ethenyl]ethane-1,2-diamine;methanimine
• SMILES: C=C(NCCN(C)C)c1ccc(-c2nc3c(C(F)(F)F)cc4[nH]ncc4c3c3c2CS(=O)CC3)cn1.C=CC(=C)N.CN(C)C.[H]N=C
• InChI: InChI=1S/C25H25F3N6OS.C4H7N.C3H9N.CH3N/c1-14(29-7-8-34(2)3)20-5-4-15(11-30-20)23-18-13-36(35)9-6-16(18)22-17-12-31-33-21(17)10-19(24(22)32-23)25(26,27)28;1-3-4(2)5;1-4(2)3;1-2/h4-5,10-12,29H,1,6-9,13H2,2-3H3,(H,31,33);3H,1-2,5H2;1-3H3;2H,1H2
• InChIKey: YZBHQEWVEOQVOY-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 139.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.84
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of buta-1,3-dien-2-amine;N,N-dimethylmethanamine;N',N'-dimethyl-N-[1-[5-[5-oxo-11-(trifluoromethyl)-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl]-2-pyridinyl]ethenyl]ethane-1,2-diamine;methanimine?

The IUPAC name of buta-1,3-dien-2-amine;N,N-dimethylmethanamine;N',N'-dimethyl-N-[1-[5-[5-oxo-11-(trifluoromethyl)-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl]-2-pyridinyl]ethenyl]ethane-1,2-diamine;methanimine (CID 170610487) is buta-1,3-dien-2-amine;N,N-dimethylmethanamine;N',N'-dimethyl-N-[1-[5-[5-oxo-11-(trifluoromethyl)-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl]-2-pyridinyl]ethenyl]ethane-1,2-diamine;methanimine.

What is the SMILES notation for buta-1,3-dien-2-amine;N,N-dimethylmethanamine;N',N'-dimethyl-N-[1-[5-[5-oxo-11-(trifluoromethyl)-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl]-2-pyridinyl]ethenyl]ethane-1,2-diamine;methanimine?

The canonical SMILES for buta-1,3-dien-2-amine;N,N-dimethylmethanamine;N',N'-dimethyl-N-[1-[5-[5-oxo-11-(trifluoromethyl)-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl]-2-pyridinyl]ethenyl]ethane-1,2-diamine;methanimine is C=C(NCCN(C)C)c1ccc(-c2nc3c(C(F)(F)F)cc4[nH]ncc4c3c3c2CS(=O)CC3)cn1.C=CC(=C)N.CN(C)C.[H]N=C.

What is the InChIKey of buta-1,3-dien-2-amine;N,N-dimethylmethanamine;N',N'-dimethyl-N-[1-[5-[5-oxo-11-(trifluoromethyl)-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl]-2-pyridinyl]ethenyl]ethane-1,2-diamine;methanimine?

The InChIKey is YZBHQEWVEOQVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6OS.C4H7N.C3H9N.CH3N/c1-14(29-7-8-34(2)3)20-5-4-15(11-30-20)23-18-13-36(35)9-6-16(18)22-17-12-31-33-21(17)10-19(24(22)32-23)25(26,27)28;1-3-4(2)5;1-4(2)3;1-2/h4-5,10-12,29H,1,6-9,13H2,2-3H3,(H,31,33);3H,1-2,5H2;1-3H3;2H,1H2.

What are the key properties of buta-1,3-dien-2-amine;N,N-dimethylmethanamine;N',N'-dimethyl-N-[1-[5-[5-oxo-11-(trifluoromethyl)-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl]-2-pyridinyl]ethenyl]ethane-1,2-diamine;methanimine?

buta-1,3-dien-2-amine;N,N-dimethylmethanamine;N',N'-dimethyl-N-[1-[5-[5-oxo-11-(trifluoromethyl)-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl]-2-pyridinyl]ethenyl]ethane-1,2-diamine;methanimine has a molecular weight of 671.84 g/mol, XLogP of 5.21, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for buta-1,3-dien-2-amine;N,N-dimethylmethanamine;N',N'-dimethyl-N-[1-[5-[5-oxo-11-(trifluoromethyl)-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl]-2-pyridinyl]ethenyl]ethane-1,2-diamine;methanimine is sourced from PubChem (CID 170610487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).