N-[2-[5-[[[4-[2-[5-[[[4-(dimethylamino)-2-methyl-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]amino]methyl]thiophen-2-yl]ethyl-methylamino]-2-methyl-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]amino]methyl]furan-2-yl]ethyl]-N,4,5-trimethyl-8-[(5-methyl-1H-pyrrol-2-yl)methylimino]-4,5,6,7-tetrahydro-1H-1,3-diazocin-2-amine

C40H61N15OS — CID 137104281

About N-[2-[5-[[[4-[2-[5-[[[4-(dimethylamino)-2-methyl-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]amino]methyl]thiophen-2-yl]ethyl-methylamino]-2-methyl-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]amino]methyl]furan-2-yl]ethyl]-N,4,5-trimethyl-8-[(5-methyl-1H-pyrrol-2-yl)methylimino]-4,5,6,7-tetrahydro-1H-1,3-diazocin-2-amine

N-[2-[5-[[[4-[2-[5-[[[4-(dimethylamino)-2-methyl-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]amino]methyl]thiophen-2-yl]ethyl-methylamino]-2-methyl-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]amino]methyl]furan-2-yl]ethyl]-N,4,5-trimethyl-8-[(5-methyl-1H-pyrrol-2-yl)methylimino]-4,5,6,7-tetrahydro-1H-1,3-diazocin-2-amine (PubChem CID 137104281) has the molecular formula C40H61N15OS and a molecular weight of 800.10 g/mol. Its IUPAC name is N-[2-[5-[[[4-[2-[5-[[[4-(dimethylamino)-2-methyl-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]amino]methyl]thiophen-2-yl]ethyl-methylamino]-2-methyl-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]amino]methyl]furan-2-yl]ethyl]-N,4,5-trimethyl-8-[(5-methyl-1H-pyrrol-2-yl)methylimino]-4,5,6,7-tetrahydro-1H-1,3-diazocin-2-amine.

Molecular Properties

• Compound Name: N-[2-[5-[[[4-[2-[5-[[[4-(dimethylamino)-2-methyl-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]amino]methyl]thiophen-2-yl]ethyl-methylamino]-2-methyl-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]amino]methyl]furan-2-yl]ethyl]-N,4,5-trimethyl-8-[(5-methyl-1H-pyrrol-2-yl)methylimino]-4,5,6,7-tetrahydro-1H-1,3-diazocin-2-amine
• PubChem CID: 137104281
• Molecular Formula: C40H61N15OS
• Molecular Weight: 800.10 g/mol
• Exact Mass: 799.49
• IUPAC Name: N-[2-[5-[[[4-[2-[5-[[[4-(dimethylamino)-2-methyl-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]amino]methyl]thiophen-2-yl]ethyl-methylamino]-2-methyl-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]amino]methyl]furan-2-yl]ethyl]-N,4,5-trimethyl-8-[(5-methyl-1H-pyrrol-2-yl)methylimino]-4,5,6,7-tetrahydro-1H-1,3-diazocin-2-amine
• SMILES: Cc1ccc(C/N=C2\CCC(C)C(C)/N=C(/N(C)CCc3ccc(C/N=C4/NC(N(C)CCc5ccc(C/N=C6\NC(N(C)C)=NC(C)N6)s5)=NC(C)N4)o3)N2)[nH]1
• InChI: InChI=1S/C40H61N15OS/c1-25-10-17-35(41-22-30-12-11-26(2)44-30)50-39(45-27(25)3)54(8)20-18-31-13-14-32(56-31)23-42-36-47-29(5)49-40(52-36)55(9)21-19-33-15-16-34(57-33)24-43-37-46-28(4)48-38(51-37)53(6)7/h11-16,25,27-29,44H,10,17-24H2,1-9H3,(H,41,45,50)(H2,42,47,49,52)(H2,43,46,48,51)
• InChIKey: PHLWLJOOZOCCDV-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 172.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.10
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[[[4-[2-[5-[[[4-(dimethylamino)-2-methyl-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]amino]methyl]thiophen-2-yl]ethyl-methylamino]-2-methyl-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]amino]methyl]furan-2-yl]ethyl]-N,4,5-trimethyl-8-[(5-methyl-1H-pyrrol-2-yl)methylimino]-4,5,6,7-tetrahydro-1H-1,3-diazocin-2-amine?

The IUPAC name of N-[2-[5-[[[4-[2-[5-[[[4-(dimethylamino)-2-methyl-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]amino]methyl]thiophen-2-yl]ethyl-methylamino]-2-methyl-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]amino]methyl]furan-2-yl]ethyl]-N,4,5-trimethyl-8-[(5-methyl-1H-pyrrol-2-yl)methylimino]-4,5,6,7-tetrahydro-1H-1,3-diazocin-2-amine (CID 137104281) is N-[2-[5-[[[4-[2-[5-[[[4-(dimethylamino)-2-methyl-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]amino]methyl]thiophen-2-yl]ethyl-methylamino]-2-methyl-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]amino]methyl]furan-2-yl]ethyl]-N,4,5-trimethyl-8-[(5-methyl-1H-pyrrol-2-yl)methylimino]-4,5,6,7-tetrahydro-1H-1,3-diazocin-2-amine.

What is the SMILES notation for N-[2-[5-[[[4-[2-[5-[[[4-(dimethylamino)-2-methyl-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]amino]methyl]thiophen-2-yl]ethyl-methylamino]-2-methyl-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]amino]methyl]furan-2-yl]ethyl]-N,4,5-trimethyl-8-[(5-methyl-1H-pyrrol-2-yl)methylimino]-4,5,6,7-tetrahydro-1H-1,3-diazocin-2-amine?

The canonical SMILES for N-[2-[5-[[[4-[2-[5-[[[4-(dimethylamino)-2-methyl-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]amino]methyl]thiophen-2-yl]ethyl-methylamino]-2-methyl-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]amino]methyl]furan-2-yl]ethyl]-N,4,5-trimethyl-8-[(5-methyl-1H-pyrrol-2-yl)methylimino]-4,5,6,7-tetrahydro-1H-1,3-diazocin-2-amine is Cc1ccc(C/N=C2\CCC(C)C(C)/N=C(/N(C)CCc3ccc(C/N=C4/NC(N(C)CCc5ccc(C/N=C6\NC(N(C)C)=NC(C)N6)s5)=NC(C)N4)o3)N2)[nH]1.

What is the InChIKey of N-[2-[5-[[[4-[2-[5-[[[4-(dimethylamino)-2-methyl-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]amino]methyl]thiophen-2-yl]ethyl-methylamino]-2-methyl-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]amino]methyl]furan-2-yl]ethyl]-N,4,5-trimethyl-8-[(5-methyl-1H-pyrrol-2-yl)methylimino]-4,5,6,7-tetrahydro-1H-1,3-diazocin-2-amine?

The InChIKey is PHLWLJOOZOCCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H61N15OS/c1-25-10-17-35(41-22-30-12-11-26(2)44-30)50-39(45-27(25)3)54(8)20-18-31-13-14-32(56-31)23-42-36-47-29(5)49-40(52-36)55(9)21-19-33-15-16-34(57-33)24-43-37-46-28(4)48-38(51-37)53(6)7/h11-16,25,27-29,44H,10,17-24H2,1-9H3,(H,41,45,50)(H2,42,47,49,52)(H2,43,46,48,51).

What are the key properties of N-[2-[5-[[[4-[2-[5-[[[4-(dimethylamino)-2-methyl-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]amino]methyl]thiophen-2-yl]ethyl-methylamino]-2-methyl-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]amino]methyl]furan-2-yl]ethyl]-N,4,5-trimethyl-8-[(5-methyl-1H-pyrrol-2-yl)methylimino]-4,5,6,7-tetrahydro-1H-1,3-diazocin-2-amine?

N-[2-[5-[[[4-[2-[5-[[[4-(dimethylamino)-2-methyl-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]amino]methyl]thiophen-2-yl]ethyl-methylamino]-2-methyl-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]amino]methyl]furan-2-yl]ethyl]-N,4,5-trimethyl-8-[(5-methyl-1H-pyrrol-2-yl)methylimino]-4,5,6,7-tetrahydro-1H-1,3-diazocin-2-amine has a molecular weight of 800.10 g/mol, XLogP of 4.05, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-[[[4-[2-[5-[[[4-(dimethylamino)-2-methyl-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]amino]methyl]thiophen-2-yl]ethyl-methylamino]-2-methyl-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]amino]methyl]furan-2-yl]ethyl]-N,4,5-trimethyl-8-[(5-methyl-1H-pyrrol-2-yl)methylimino]-4,5,6,7-tetrahydro-1H-1,3-diazocin-2-amine is sourced from PubChem (CID 137104281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).