2-N-(2-aminoethyl)-4-N-[3-[4-[3-[4-(2-aminoethylamino)-6-[3-[4-[3-[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]propylamino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]propylamino]-1,3,5-triazin-2-yl]propylamino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]propyl]-6-[3-[[4-(3-aminopropyl)-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]propyl]-1,3,5-triazine-2,4-diamine

C49H82N30S3 — CID 158738453

About 2-N-(2-aminoethyl)-4-N-[3-[4-[3-[4-(2-aminoethylamino)-6-[3-[4-[3-[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]propylamino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]propylamino]-1,3,5-triazin-2-yl]propylamino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]propyl]-6-[3-[[4-(3-aminopropyl)-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]propyl]-1,3,5-triazine-2,4-diamine

2-N-(2-aminoethyl)-4-N-[3-[4-[3-[4-(2-aminoethylamino)-6-[3-[4-[3-[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]propylamino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]propylamino]-1,3,5-triazin-2-yl]propylamino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]propyl]-6-[3-[[4-(3-aminopropyl)-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]propyl]-1,3,5-triazine-2,4-diamine (PubChem CID 158738453) has the molecular formula C49H82N30S3 and a molecular weight of 1187.61 g/mol. Its IUPAC name is 2-N-(2-aminoethyl)-4-N-[3-[4-[3-[4-(2-aminoethylamino)-6-[3-[4-[3-[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]propylamino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]propylamino]-1,3,5-triazin-2-yl]propylamino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]propyl]-6-[3-[[4-(3-aminopropyl)-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]propyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-(2-aminoethyl)-4-N-[3-[4-[3-[4-(2-aminoethylamino)-6-[3-[4-[3-[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]propylamino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]propylamino]-1,3,5-triazin-2-yl]propylamino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]propyl]-6-[3-[[4-(3-aminopropyl)-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]propyl]-1,3,5-triazine-2,4-diamine
• PubChem CID: 158738453
• Molecular Formula: C49H82N30S3
• Molecular Weight: 1187.61 g/mol
• Exact Mass: 1186.65
• IUPAC Name: 2-N-(2-aminoethyl)-4-N-[3-[4-[3-[4-(2-aminoethylamino)-6-[3-[4-[3-[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]propylamino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]propylamino]-1,3,5-triazin-2-yl]propylamino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]propyl]-6-[3-[[4-(3-aminopropyl)-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]propyl]-1,3,5-triazine-2,4-diamine
• SMILES: CCSc1nc(CCCN)nc(NCCCc2nc(NCCN)nc(NCCCc3nc(NCCCc4nc(NCCN)nc(NCCCc5nc(NCCCc6nc(C)nc(NCCN)n6)nc(SCC)n5)n4)nc(SCC)n3)n2)n1
• InChI: InChI=1S/C49H82N30S3/c1-5-80-47-72-36(14-8-20-50)69-44(77-47)57-27-10-16-34-65-40(75-42(67-34)60-30-22-52)55-25-13-19-38-71-46(79-49(74-38)82-7-3)58-28-11-17-35-66-41(76-43(68-35)61-31-23-53)54-24-12-18-37-70-45(78-48(73-37)81-6-2)56-26-9-15-33-62-32(4)63-39(64-33)59-29-21-51/h5-31,50-53H2,1-4H3,(H,56,70,73,78)(H,57,69,72,77)(H,58,71,74,79)(H,59,62,63,64)(H2,54,61,66,68,76)(H2,55,60,65,67,75)
• InChIKey: XVXMOSAPENXTID-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 432.34 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 33
• Rotatable Bonds: 43
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1187.61
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-aminoethyl)-4-N-[3-[4-[3-[4-(2-aminoethylamino)-6-[3-[4-[3-[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]propylamino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]propylamino]-1,3,5-triazin-2-yl]propylamino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]propyl]-6-[3-[[4-(3-aminopropyl)-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]propyl]-1,3,5-triazine-2,4-diamine?

The IUPAC name of 2-N-(2-aminoethyl)-4-N-[3-[4-[3-[4-(2-aminoethylamino)-6-[3-[4-[3-[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]propylamino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]propylamino]-1,3,5-triazin-2-yl]propylamino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]propyl]-6-[3-[[4-(3-aminopropyl)-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]propyl]-1,3,5-triazine-2,4-diamine (CID 158738453) is 2-N-(2-aminoethyl)-4-N-[3-[4-[3-[4-(2-aminoethylamino)-6-[3-[4-[3-[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]propylamino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]propylamino]-1,3,5-triazin-2-yl]propylamino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]propyl]-6-[3-[[4-(3-aminopropyl)-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]propyl]-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 2-N-(2-aminoethyl)-4-N-[3-[4-[3-[4-(2-aminoethylamino)-6-[3-[4-[3-[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]propylamino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]propylamino]-1,3,5-triazin-2-yl]propylamino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]propyl]-6-[3-[[4-(3-aminopropyl)-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]propyl]-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 2-N-(2-aminoethyl)-4-N-[3-[4-[3-[4-(2-aminoethylamino)-6-[3-[4-[3-[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]propylamino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]propylamino]-1,3,5-triazin-2-yl]propylamino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]propyl]-6-[3-[[4-(3-aminopropyl)-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]propyl]-1,3,5-triazine-2,4-diamine is CCSc1nc(CCCN)nc(NCCCc2nc(NCCN)nc(NCCCc3nc(NCCCc4nc(NCCN)nc(NCCCc5nc(NCCCc6nc(C)nc(NCCN)n6)nc(SCC)n5)n4)nc(SCC)n3)n2)n1.

What is the InChIKey of 2-N-(2-aminoethyl)-4-N-[3-[4-[3-[4-(2-aminoethylamino)-6-[3-[4-[3-[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]propylamino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]propylamino]-1,3,5-triazin-2-yl]propylamino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]propyl]-6-[3-[[4-(3-aminopropyl)-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]propyl]-1,3,5-triazine-2,4-diamine?

The InChIKey is XVXMOSAPENXTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H82N30S3/c1-5-80-47-72-36(14-8-20-50)69-44(77-47)57-27-10-16-34-65-40(75-42(67-34)60-30-22-52)55-25-13-19-38-71-46(79-49(74-38)82-7-3)58-28-11-17-35-66-41(76-43(68-35)61-31-23-53)54-24-12-18-37-70-45(78-48(73-37)81-6-2)56-26-9-15-33-62-32(4)63-39(64-33)59-29-21-51/h5-31,50-53H2,1-4H3,(H,56,70,73,78)(H,57,69,72,77)(H,58,71,74,79)(H,59,62,63,64)(H2,54,61,66,68,76)(H2,55,60,65,67,75).

What are the key properties of 2-N-(2-aminoethyl)-4-N-[3-[4-[3-[4-(2-aminoethylamino)-6-[3-[4-[3-[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]propylamino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]propylamino]-1,3,5-triazin-2-yl]propylamino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]propyl]-6-[3-[[4-(3-aminopropyl)-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]propyl]-1,3,5-triazine-2,4-diamine?

2-N-(2-aminoethyl)-4-N-[3-[4-[3-[4-(2-aminoethylamino)-6-[3-[4-[3-[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]propylamino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]propylamino]-1,3,5-triazin-2-yl]propylamino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]propyl]-6-[3-[[4-(3-aminopropyl)-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]propyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 1187.61 g/mol, XLogP of 2.67, 43 rotatable bonds, 12 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(2-aminoethyl)-4-N-[3-[4-[3-[4-(2-aminoethylamino)-6-[3-[4-[3-[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]propylamino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]propylamino]-1,3,5-triazin-2-yl]propylamino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]propyl]-6-[3-[[4-(3-aminopropyl)-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]propyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 158738453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).