3-[2-[2-aminoethyl-[2-[2-[2-(2-aminoethylamino)ethyl-[2-[2-[2-aminoethyl(propyl)amino]ethylamino]ethyl]amino]ethyl-hexylamino]ethyl]amino]ethylamino]-N-[2-[[9-[2-[2-aminoethyl-[2-[2-[5-[2-aminoethyl(propyl)amino]pentyl-(5-aminopentyl)amino]ethyl-[2-(propylamino)ethyl]amino]ethyl]amino]ethylamino]-4-oxononyl]disulfanyl]ethyl]propanamide;N'-[2-[2-[2-[2-aminoethyl(propyl)amino]ethylamino]ethyl-[2-[2-[bis(2-aminoethyl)amino]ethyl-hexylamino]ethyl]amino]ethyl]ethane-1,2-diamine;N-[2-(4-oxohex-5-enyldisulfanyl)ethyl]prop-2-enamide

C107H239N31O4S4 — CID 167709350

About 3-[2-[2-aminoethyl-[2-[2-[2-(2-aminoethylamino)ethyl-[2-[2-[2-aminoethyl(propyl)amino]ethylamino]ethyl]amino]ethyl-hexylamino]ethyl]amino]ethylamino]-N-[2-[[9-[2-[2-aminoethyl-[2-[2-[5-[2-aminoethyl(propyl)amino]pentyl-(5-aminopentyl)amino]ethyl-[2-(propylamino)ethyl]amino]ethyl]amino]ethylamino]-4-oxononyl]disulfanyl]ethyl]propanamide;N'-[2-[2-[2-[2-aminoethyl(propyl)amino]ethylamino]ethyl-[2-[2-[bis(2-aminoethyl)amino]ethyl-hexylamino]ethyl]amino]ethyl]ethane-1,2-diamine;N-[2-(4-oxohex-5-enyldisulfanyl)ethyl]prop-2-enamide

3-[2-[2-aminoethyl-[2-[2-[2-(2-aminoethylamino)ethyl-[2-[2-[2-aminoethyl(propyl)amino]ethylamino]ethyl]amino]ethyl-hexylamino]ethyl]amino]ethylamino]-N-[2-[[9-[2-[2-aminoethyl-[2-[2-[5-[2-aminoethyl(propyl)amino]pentyl-(5-aminopentyl)amino]ethyl-[2-(propylamino)ethyl]amino]ethyl]amino]ethylamino]-4-oxononyl]disulfanyl]ethyl]propanamide;N'-[2-[2-[2-[2-aminoethyl(propyl)amino]ethylamino]ethyl-[2-[2-[bis(2-aminoethyl)amino]ethyl-hexylamino]ethyl]amino]ethyl]ethane-1,2-diamine;N-[2-(4-oxohex-5-enyldisulfanyl)ethyl]prop-2-enamide (PubChem CID 167709350) has the molecular formula C107H239N31O4S4 and a molecular weight of 2152.57 g/mol. Its IUPAC name is 3-[2-[2-aminoethyl-[2-[2-[2-(2-aminoethylamino)ethyl-[2-[2-[2-aminoethyl(propyl)amino]ethylamino]ethyl]amino]ethyl-hexylamino]ethyl]amino]ethylamino]-N-[2-[[9-[2-[2-aminoethyl-[2-[2-[5-[2-aminoethyl(propyl)amino]pentyl-(5-aminopentyl)amino]ethyl-[2-(propylamino)ethyl]amino]ethyl]amino]ethylamino]-4-oxononyl]disulfanyl]ethyl]propanamide;N'-[2-[2-[2-[2-aminoethyl(propyl)amino]ethylamino]ethyl-[2-[2-[bis(2-aminoethyl)amino]ethyl-hexylamino]ethyl]amino]ethyl]ethane-1,2-diamine;N-[2-(4-oxohex-5-enyldisulfanyl)ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[2-[2-aminoethyl-[2-[2-[2-(2-aminoethylamino)ethyl-[2-[2-[2-aminoethyl(propyl)amino]ethylamino]ethyl]amino]ethyl-hexylamino]ethyl]amino]ethylamino]-N-[2-[[9-[2-[2-aminoethyl-[2-[2-[5-[2-aminoethyl(propyl)amino]pentyl-(5-aminopentyl)amino]ethyl-[2-(propylamino)ethyl]amino]ethyl]amino]ethylamino]-4-oxononyl]disulfanyl]ethyl]propanamide;N'-[2-[2-[2-[2-aminoethyl(propyl)amino]ethylamino]ethyl-[2-[2-[bis(2-aminoethyl)amino]ethyl-hexylamino]ethyl]amino]ethyl]ethane-1,2-diamine;N-[2-(4-oxohex-5-enyldisulfanyl)ethyl]prop-2-enamide
• PubChem CID: 167709350
• Molecular Formula: C107H239N31O4S4
• Molecular Weight: 2152.57 g/mol
• Exact Mass: 2150.83
• IUPAC Name: 3-[2-[2-aminoethyl-[2-[2-[2-(2-aminoethylamino)ethyl-[2-[2-[2-aminoethyl(propyl)amino]ethylamino]ethyl]amino]ethyl-hexylamino]ethyl]amino]ethylamino]-N-[2-[[9-[2-[2-aminoethyl-[2-[2-[5-[2-aminoethyl(propyl)amino]pentyl-(5-aminopentyl)amino]ethyl-[2-(propylamino)ethyl]amino]ethyl]amino]ethylamino]-4-oxononyl]disulfanyl]ethyl]propanamide;N'-[2-[2-[2-[2-aminoethyl(propyl)amino]ethylamino]ethyl-[2-[2-[bis(2-aminoethyl)amino]ethyl-hexylamino]ethyl]amino]ethyl]ethane-1,2-diamine;N-[2-(4-oxohex-5-enyldisulfanyl)ethyl]prop-2-enamide
• SMILES: C=CC(=O)CCCSSCCNC(=O)C=C.CCCCCCN(CCN(CCN)CCN)CCN(CCNCCN)CCNCCN(CCC)CCN.CCCCCCN(CCN(CCN)CCNCCC(=O)NCCSSCCCC(=O)CCCCCNCCN(CCN)CCN(CCNCCC)CCN(CCCCCN)CCCCCN(CCC)CCN)CCN(CCNCCN)CCNCCN(CCC)CCN
• InChI: InChI=1S/C69H156N20O2S2.C27H66N10.C11H17NO2S2/c1-5-9-10-17-47-85(60-63-88(55-38-79-34-26-71)56-40-80-39-52-83(43-8-4)49-28-73)59-61-87(51-30-75)54-37-78-33-24-69(91)81-41-67-93-92-66-21-23-68(90)22-14-11-16-32-77-36-53-86(50-29-74)62-65-89(57-35-76-31-6-2)64-58-84(45-18-12-15-25-70)46-20-13-19-44-82(42-7-3)48-27-72;1-3-5-6-7-17-35(24-26-36(19-10-30)20-11-31)25-27-37(22-13-32-12-8-28)23-15-33-14-21-34(16-4-2)18-9-29;1-3-10(13)6-5-8-15-16-9-7-12-11(14)4-2/h76-80H,5-67,70-75H2,1-4H3,(H,81,91);32-33H,3-31H2,1-2H3;3-4H,1-2,5-9H2,(H,12,14)
• InChIKey: ZOULHQPTVDOAPT-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 475.63 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 37
• Rotatable Bonds: 119
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2152.57
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-aminoethyl-[2-[2-[2-(2-aminoethylamino)ethyl-[2-[2-[2-aminoethyl(propyl)amino]ethylamino]ethyl]amino]ethyl-hexylamino]ethyl]amino]ethylamino]-N-[2-[[9-[2-[2-aminoethyl-[2-[2-[5-[2-aminoethyl(propyl)amino]pentyl-(5-aminopentyl)amino]ethyl-[2-(propylamino)ethyl]amino]ethyl]amino]ethylamino]-4-oxononyl]disulfanyl]ethyl]propanamide;N'-[2-[2-[2-[2-aminoethyl(propyl)amino]ethylamino]ethyl-[2-[2-[bis(2-aminoethyl)amino]ethyl-hexylamino]ethyl]amino]ethyl]ethane-1,2-diamine;N-[2-(4-oxohex-5-enyldisulfanyl)ethyl]prop-2-enamide?

The IUPAC name of 3-[2-[2-aminoethyl-[2-[2-[2-(2-aminoethylamino)ethyl-[2-[2-[2-aminoethyl(propyl)amino]ethylamino]ethyl]amino]ethyl-hexylamino]ethyl]amino]ethylamino]-N-[2-[[9-[2-[2-aminoethyl-[2-[2-[5-[2-aminoethyl(propyl)amino]pentyl-(5-aminopentyl)amino]ethyl-[2-(propylamino)ethyl]amino]ethyl]amino]ethylamino]-4-oxononyl]disulfanyl]ethyl]propanamide;N'-[2-[2-[2-[2-aminoethyl(propyl)amino]ethylamino]ethyl-[2-[2-[bis(2-aminoethyl)amino]ethyl-hexylamino]ethyl]amino]ethyl]ethane-1,2-diamine;N-[2-(4-oxohex-5-enyldisulfanyl)ethyl]prop-2-enamide (CID 167709350) is 3-[2-[2-aminoethyl-[2-[2-[2-(2-aminoethylamino)ethyl-[2-[2-[2-aminoethyl(propyl)amino]ethylamino]ethyl]amino]ethyl-hexylamino]ethyl]amino]ethylamino]-N-[2-[[9-[2-[2-aminoethyl-[2-[2-[5-[2-aminoethyl(propyl)amino]pentyl-(5-aminopentyl)amino]ethyl-[2-(propylamino)ethyl]amino]ethyl]amino]ethylamino]-4-oxononyl]disulfanyl]ethyl]propanamide;N'-[2-[2-[2-[2-aminoethyl(propyl)amino]ethylamino]ethyl-[2-[2-[bis(2-aminoethyl)amino]ethyl-hexylamino]ethyl]amino]ethyl]ethane-1,2-diamine;N-[2-(4-oxohex-5-enyldisulfanyl)ethyl]prop-2-enamide.

What is the SMILES notation for 3-[2-[2-aminoethyl-[2-[2-[2-(2-aminoethylamino)ethyl-[2-[2-[2-aminoethyl(propyl)amino]ethylamino]ethyl]amino]ethyl-hexylamino]ethyl]amino]ethylamino]-N-[2-[[9-[2-[2-aminoethyl-[2-[2-[5-[2-aminoethyl(propyl)amino]pentyl-(5-aminopentyl)amino]ethyl-[2-(propylamino)ethyl]amino]ethyl]amino]ethylamino]-4-oxononyl]disulfanyl]ethyl]propanamide;N'-[2-[2-[2-[2-aminoethyl(propyl)amino]ethylamino]ethyl-[2-[2-[bis(2-aminoethyl)amino]ethyl-hexylamino]ethyl]amino]ethyl]ethane-1,2-diamine;N-[2-(4-oxohex-5-enyldisulfanyl)ethyl]prop-2-enamide?

The canonical SMILES for 3-[2-[2-aminoethyl-[2-[2-[2-(2-aminoethylamino)ethyl-[2-[2-[2-aminoethyl(propyl)amino]ethylamino]ethyl]amino]ethyl-hexylamino]ethyl]amino]ethylamino]-N-[2-[[9-[2-[2-aminoethyl-[2-[2-[5-[2-aminoethyl(propyl)amino]pentyl-(5-aminopentyl)amino]ethyl-[2-(propylamino)ethyl]amino]ethyl]amino]ethylamino]-4-oxononyl]disulfanyl]ethyl]propanamide;N'-[2-[2-[2-[2-aminoethyl(propyl)amino]ethylamino]ethyl-[2-[2-[bis(2-aminoethyl)amino]ethyl-hexylamino]ethyl]amino]ethyl]ethane-1,2-diamine;N-[2-(4-oxohex-5-enyldisulfanyl)ethyl]prop-2-enamide is C=CC(=O)CCCSSCCNC(=O)C=C.CCCCCCN(CCN(CCN)CCN)CCN(CCNCCN)CCNCCN(CCC)CCN.CCCCCCN(CCN(CCN)CCNCCC(=O)NCCSSCCCC(=O)CCCCCNCCN(CCN)CCN(CCNCCC)CCN(CCCCCN)CCCCCN(CCC)CCN)CCN(CCNCCN)CCNCCN(CCC)CCN.

What is the InChIKey of 3-[2-[2-aminoethyl-[2-[2-[2-(2-aminoethylamino)ethyl-[2-[2-[2-aminoethyl(propyl)amino]ethylamino]ethyl]amino]ethyl-hexylamino]ethyl]amino]ethylamino]-N-[2-[[9-[2-[2-aminoethyl-[2-[2-[5-[2-aminoethyl(propyl)amino]pentyl-(5-aminopentyl)amino]ethyl-[2-(propylamino)ethyl]amino]ethyl]amino]ethylamino]-4-oxononyl]disulfanyl]ethyl]propanamide;N'-[2-[2-[2-[2-aminoethyl(propyl)amino]ethylamino]ethyl-[2-[2-[bis(2-aminoethyl)amino]ethyl-hexylamino]ethyl]amino]ethyl]ethane-1,2-diamine;N-[2-(4-oxohex-5-enyldisulfanyl)ethyl]prop-2-enamide?

The InChIKey is ZOULHQPTVDOAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H156N20O2S2.C27H66N10.C11H17NO2S2/c1-5-9-10-17-47-85(60-63-88(55-38-79-34-26-71)56-40-80-39-52-83(43-8-4)49-28-73)59-61-87(51-30-75)54-37-78-33-24-69(91)81-41-67-93-92-66-21-23-68(90)22-14-11-16-32-77-36-53-86(50-29-74)62-65-89(57-35-76-31-6-2)64-58-84(45-18-12-15-25-70)46-20-13-19-44-82(42-7-3)48-27-72;1-3-5-6-7-17-35(24-26-36(19-10-30)20-11-31)25-27-37(22-13-32-12-8-28)23-15-33-14-21-34(16-4-2)18-9-29;1-3-10(13)6-5-8-15-16-9-7-12-11(14)4-2/h76-80H,5-67,70-75H2,1-4H3,(H,81,91);32-33H,3-31H2,1-2H3;3-4H,1-2,5-9H2,(H,12,14).

What are the key properties of 3-[2-[2-aminoethyl-[2-[2-[2-(2-aminoethylamino)ethyl-[2-[2-[2-aminoethyl(propyl)amino]ethylamino]ethyl]amino]ethyl-hexylamino]ethyl]amino]ethylamino]-N-[2-[[9-[2-[2-aminoethyl-[2-[2-[5-[2-aminoethyl(propyl)amino]pentyl-(5-aminopentyl)amino]ethyl-[2-(propylamino)ethyl]amino]ethyl]amino]ethylamino]-4-oxononyl]disulfanyl]ethyl]propanamide;N'-[2-[2-[2-[2-aminoethyl(propyl)amino]ethylamino]ethyl-[2-[2-[bis(2-aminoethyl)amino]ethyl-hexylamino]ethyl]amino]ethyl]ethane-1,2-diamine;N-[2-(4-oxohex-5-enyldisulfanyl)ethyl]prop-2-enamide?

3-[2-[2-aminoethyl-[2-[2-[2-(2-aminoethylamino)ethyl-[2-[2-[2-aminoethyl(propyl)amino]ethylamino]ethyl]amino]ethyl-hexylamino]ethyl]amino]ethylamino]-N-[2-[[9-[2-[2-aminoethyl-[2-[2-[5-[2-aminoethyl(propyl)amino]pentyl-(5-aminopentyl)amino]ethyl-[2-(propylamino)ethyl]amino]ethyl]amino]ethylamino]-4-oxononyl]disulfanyl]ethyl]propanamide;N'-[2-[2-[2-[2-aminoethyl(propyl)amino]ethylamino]ethyl-[2-[2-[bis(2-aminoethyl)amino]ethyl-hexylamino]ethyl]amino]ethyl]ethane-1,2-diamine;N-[2-(4-oxohex-5-enyldisulfanyl)ethyl]prop-2-enamide has a molecular weight of 2152.57 g/mol, XLogP of 4.45, 119 rotatable bonds, 19 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-aminoethyl-[2-[2-[2-(2-aminoethylamino)ethyl-[2-[2-[2-aminoethyl(propyl)amino]ethylamino]ethyl]amino]ethyl-hexylamino]ethyl]amino]ethylamino]-N-[2-[[9-[2-[2-aminoethyl-[2-[2-[5-[2-aminoethyl(propyl)amino]pentyl-(5-aminopentyl)amino]ethyl-[2-(propylamino)ethyl]amino]ethyl]amino]ethylamino]-4-oxononyl]disulfanyl]ethyl]propanamide;N'-[2-[2-[2-[2-aminoethyl(propyl)amino]ethylamino]ethyl-[2-[2-[bis(2-aminoethyl)amino]ethyl-hexylamino]ethyl]amino]ethyl]ethane-1,2-diamine;N-[2-(4-oxohex-5-enyldisulfanyl)ethyl]prop-2-enamide is sourced from PubChem (CID 167709350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).