4-N,6-dimethyl-2-N-[[5-[2-[[4-methyl-6-[[5-[2-[[4-methyl-6-[(5-methyl-1H-pyrrol-2-yl)methylimino]-1,3,5-triazinan-2-ylidene]amino]ethyl]furan-2-yl]methylimino]-1,3,5-triazinan-2-ylidene]amino]ethyl]thiophen-2-yl]methyl]-1,3,5-triazinane-2,4-diimine

C33H48N16OS — CID 137155822

About 4-N,6-dimethyl-2-N-[[5-[2-[[4-methyl-6-[[5-[2-[[4-methyl-6-[(5-methyl-1H-pyrrol-2-yl)methylimino]-1,3,5-triazinan-2-ylidene]amino]ethyl]furan-2-yl]methylimino]-1,3,5-triazinan-2-ylidene]amino]ethyl]thiophen-2-yl]methyl]-1,3,5-triazinane-2,4-diimine

4-N,6-dimethyl-2-N-[[5-[2-[[4-methyl-6-[[5-[2-[[4-methyl-6-[(5-methyl-1H-pyrrol-2-yl)methylimino]-1,3,5-triazinan-2-ylidene]amino]ethyl]furan-2-yl]methylimino]-1,3,5-triazinan-2-ylidene]amino]ethyl]thiophen-2-yl]methyl]-1,3,5-triazinane-2,4-diimine (PubChem CID 137155822) has the molecular formula C33H48N16OS and a molecular weight of 716.93 g/mol. Its IUPAC name is 4-N,6-dimethyl-2-N-[[5-[2-[[4-methyl-6-[[5-[2-[[4-methyl-6-[(5-methyl-1H-pyrrol-2-yl)methylimino]-1,3,5-triazinan-2-ylidene]amino]ethyl]furan-2-yl]methylimino]-1,3,5-triazinan-2-ylidene]amino]ethyl]thiophen-2-yl]methyl]-1,3,5-triazinane-2,4-diimine.

Molecular Properties

• Compound Name: 4-N,6-dimethyl-2-N-[[5-[2-[[4-methyl-6-[[5-[2-[[4-methyl-6-[(5-methyl-1H-pyrrol-2-yl)methylimino]-1,3,5-triazinan-2-ylidene]amino]ethyl]furan-2-yl]methylimino]-1,3,5-triazinan-2-ylidene]amino]ethyl]thiophen-2-yl]methyl]-1,3,5-triazinane-2,4-diimine
• PubChem CID: 137155822
• Molecular Formula: C33H48N16OS
• Molecular Weight: 716.93 g/mol
• Exact Mass: 716.39
• IUPAC Name: 4-N,6-dimethyl-2-N-[[5-[2-[[4-methyl-6-[[5-[2-[[4-methyl-6-[(5-methyl-1H-pyrrol-2-yl)methylimino]-1,3,5-triazinan-2-ylidene]amino]ethyl]furan-2-yl]methylimino]-1,3,5-triazinan-2-ylidene]amino]ethyl]thiophen-2-yl]methyl]-1,3,5-triazinane-2,4-diimine
• SMILES: C/N=C1/N/C(=N/Cc2ccc(CC/N=C3/N/C(=N\Cc4ccc(CC/N=C5/N/C(=N\Cc6ccc(C)[nH]6)NC(C)N5)o4)NC(C)N3)s2)NC(C)N1
• InChI: InChI=1S/C33H48N16OS/c1-19-6-7-23(40-19)16-37-31-45-21(3)42-29(48-31)35-14-12-24-8-9-25(50-24)17-38-32-46-22(4)43-30(49-32)36-15-13-26-10-11-27(51-26)18-39-33-44-20(2)41-28(34-5)47-33/h6-11,20-22,40H,12-18H2,1-5H3,(H3,34,39,41,44,47)(H3,35,37,42,45,48)(H3,36,38,43,46,49)
• InChIKey: LPQUTIJOOQXSQW-UHFFFAOYSA-N
• XLogP: 1.11
• TPSA: 211.36 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.93
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N,6-dimethyl-2-N-[[5-[2-[[4-methyl-6-[[5-[2-[[4-methyl-6-[(5-methyl-1H-pyrrol-2-yl)methylimino]-1,3,5-triazinan-2-ylidene]amino]ethyl]furan-2-yl]methylimino]-1,3,5-triazinan-2-ylidene]amino]ethyl]thiophen-2-yl]methyl]-1,3,5-triazinane-2,4-diimine?

The IUPAC name of 4-N,6-dimethyl-2-N-[[5-[2-[[4-methyl-6-[[5-[2-[[4-methyl-6-[(5-methyl-1H-pyrrol-2-yl)methylimino]-1,3,5-triazinan-2-ylidene]amino]ethyl]furan-2-yl]methylimino]-1,3,5-triazinan-2-ylidene]amino]ethyl]thiophen-2-yl]methyl]-1,3,5-triazinane-2,4-diimine (CID 137155822) is 4-N,6-dimethyl-2-N-[[5-[2-[[4-methyl-6-[[5-[2-[[4-methyl-6-[(5-methyl-1H-pyrrol-2-yl)methylimino]-1,3,5-triazinan-2-ylidene]amino]ethyl]furan-2-yl]methylimino]-1,3,5-triazinan-2-ylidene]amino]ethyl]thiophen-2-yl]methyl]-1,3,5-triazinane-2,4-diimine.

What is the SMILES notation for 4-N,6-dimethyl-2-N-[[5-[2-[[4-methyl-6-[[5-[2-[[4-methyl-6-[(5-methyl-1H-pyrrol-2-yl)methylimino]-1,3,5-triazinan-2-ylidene]amino]ethyl]furan-2-yl]methylimino]-1,3,5-triazinan-2-ylidene]amino]ethyl]thiophen-2-yl]methyl]-1,3,5-triazinane-2,4-diimine?

The canonical SMILES for 4-N,6-dimethyl-2-N-[[5-[2-[[4-methyl-6-[[5-[2-[[4-methyl-6-[(5-methyl-1H-pyrrol-2-yl)methylimino]-1,3,5-triazinan-2-ylidene]amino]ethyl]furan-2-yl]methylimino]-1,3,5-triazinan-2-ylidene]amino]ethyl]thiophen-2-yl]methyl]-1,3,5-triazinane-2,4-diimine is C/N=C1/N/C(=N/Cc2ccc(CC/N=C3/N/C(=N\Cc4ccc(CC/N=C5/N/C(=N\Cc6ccc(C)[nH]6)NC(C)N5)o4)NC(C)N3)s2)NC(C)N1.

What is the InChIKey of 4-N,6-dimethyl-2-N-[[5-[2-[[4-methyl-6-[[5-[2-[[4-methyl-6-[(5-methyl-1H-pyrrol-2-yl)methylimino]-1,3,5-triazinan-2-ylidene]amino]ethyl]furan-2-yl]methylimino]-1,3,5-triazinan-2-ylidene]amino]ethyl]thiophen-2-yl]methyl]-1,3,5-triazinane-2,4-diimine?

The InChIKey is LPQUTIJOOQXSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N16OS/c1-19-6-7-23(40-19)16-37-31-45-21(3)42-29(48-31)35-14-12-24-8-9-25(50-24)17-38-32-46-22(4)43-30(49-32)36-15-13-26-10-11-27(51-26)18-39-33-44-20(2)41-28(34-5)47-33/h6-11,20-22,40H,12-18H2,1-5H3,(H3,34,39,41,44,47)(H3,35,37,42,45,48)(H3,36,38,43,46,49).

What are the key properties of 4-N,6-dimethyl-2-N-[[5-[2-[[4-methyl-6-[[5-[2-[[4-methyl-6-[(5-methyl-1H-pyrrol-2-yl)methylimino]-1,3,5-triazinan-2-ylidene]amino]ethyl]furan-2-yl]methylimino]-1,3,5-triazinan-2-ylidene]amino]ethyl]thiophen-2-yl]methyl]-1,3,5-triazinane-2,4-diimine?

4-N,6-dimethyl-2-N-[[5-[2-[[4-methyl-6-[[5-[2-[[4-methyl-6-[(5-methyl-1H-pyrrol-2-yl)methylimino]-1,3,5-triazinan-2-ylidene]amino]ethyl]furan-2-yl]methylimino]-1,3,5-triazinan-2-ylidene]amino]ethyl]thiophen-2-yl]methyl]-1,3,5-triazinane-2,4-diimine has a molecular weight of 716.93 g/mol, XLogP of 1.11, 12 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N,6-dimethyl-2-N-[[5-[2-[[4-methyl-6-[[5-[2-[[4-methyl-6-[(5-methyl-1H-pyrrol-2-yl)methylimino]-1,3,5-triazinan-2-ylidene]amino]ethyl]furan-2-yl]methylimino]-1,3,5-triazinan-2-ylidene]amino]ethyl]thiophen-2-yl]methyl]-1,3,5-triazinane-2,4-diimine is sourced from PubChem (CID 137155822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).