5-(4-aminobutylamino)-2-(3-aminopropylamino)-N-[3-[2-[[3-[2,5-bis(3-aminopropylamino)pentanoylamino]-2-methylpropyl]-octadec-9-enylamino]ethyl-octadec-9-enylamino]-2-methylpropyl]pentanamide;2,5-bis(3-aminopropylamino)-N-[3-[4-[[3-[2,5-bis(3-aminopropylamino)pentanoylamino]-2-methylpropyl]-octadec-9-enylamino]butyl-octadec-9-enylamino]-2-methylpropyl]pentanamide;[4-[2,5-bis(3-aminopropylamino)pentanoylamino]-3-methylbutyl]-[4-[[3-[2,5-bis(3-aminopropylamino)pentanoylamino]-2-methylpropyl]-methyl-[(E)-octadec-9-enyl]azaniumyl]butyl]-methyl-octadec-9-enylazanium

C212H444N36O6+2 — CID 159687020

About 5-(4-aminobutylamino)-2-(3-aminopropylamino)-N-[3-[2-[[3-[2,5-bis(3-aminopropylamino)pentanoylamino]-2-methylpropyl]-octadec-9-enylamino]ethyl-octadec-9-enylamino]-2-methylpropyl]pentanamide;2,5-bis(3-aminopropylamino)-N-[3-[4-[[3-[2,5-bis(3-aminopropylamino)pentanoylamino]-2-methylpropyl]-octadec-9-enylamino]butyl-octadec-9-enylamino]-2-methylpropyl]pentanamide;[4-[2,5-bis(3-aminopropylamino)pentanoylamino]-3-methylbutyl]-[4-[[3-[2,5-bis(3-aminopropylamino)pentanoylamino]-2-methylpropyl]-methyl-[(E)-octadec-9-enyl]azaniumyl]butyl]-methyl-octadec-9-enylazanium

5-(4-aminobutylamino)-2-(3-aminopropylamino)-N-[3-[2-[[3-[2,5-bis(3-aminopropylamino)pentanoylamino]-2-methylpropyl]-octadec-9-enylamino]ethyl-octadec-9-enylamino]-2-methylpropyl]pentanamide;2,5-bis(3-aminopropylamino)-N-[3-[4-[[3-[2,5-bis(3-aminopropylamino)pentanoylamino]-2-methylpropyl]-octadec-9-enylamino]butyl-octadec-9-enylamino]-2-methylpropyl]pentanamide;[4-[2,5-bis(3-aminopropylamino)pentanoylamino]-3-methylbutyl]-[4-[[3-[2,5-bis(3-aminopropylamino)pentanoylamino]-2-methylpropyl]-methyl-[(E)-octadec-9-enyl]azaniumyl]butyl]-methyl-octadec-9-enylazanium (PubChem CID 159687020) has the molecular formula C212H444N36O6+2 and a molecular weight of 3594.13 g/mol. Its IUPAC name is 5-(4-aminobutylamino)-2-(3-aminopropylamino)-N-[3-[2-[[3-[2,5-bis(3-aminopropylamino)pentanoylamino]-2-methylpropyl]-octadec-9-enylamino]ethyl-octadec-9-enylamino]-2-methylpropyl]pentanamide;2,5-bis(3-aminopropylamino)-N-[3-[4-[[3-[2,5-bis(3-aminopropylamino)pentanoylamino]-2-methylpropyl]-octadec-9-enylamino]butyl-octadec-9-enylamino]-2-methylpropyl]pentanamide;[4-[2,5-bis(3-aminopropylamino)pentanoylamino]-3-methylbutyl]-[4-[[3-[2,5-bis(3-aminopropylamino)pentanoylamino]-2-methylpropyl]-methyl-[(E)-octadec-9-enyl]azaniumyl]butyl]-methyl-octadec-9-enylazanium.

Molecular Properties

• Compound Name: 5-(4-aminobutylamino)-2-(3-aminopropylamino)-N-[3-[2-[[3-[2,5-bis(3-aminopropylamino)pentanoylamino]-2-methylpropyl]-octadec-9-enylamino]ethyl-octadec-9-enylamino]-2-methylpropyl]pentanamide;2,5-bis(3-aminopropylamino)-N-[3-[4-[[3-[2,5-bis(3-aminopropylamino)pentanoylamino]-2-methylpropyl]-octadec-9-enylamino]butyl-octadec-9-enylamino]-2-methylpropyl]pentanamide;[4-[2,5-bis(3-aminopropylamino)pentanoylamino]-3-methylbutyl]-[4-[[3-[2,5-bis(3-aminopropylamino)pentanoylamino]-2-methylpropyl]-methyl-[(E)-octadec-9-enyl]azaniumyl]butyl]-methyl-octadec-9-enylazanium
• PubChem CID: 159687020
• Molecular Formula: C212H444N36O6+2
• Molecular Weight: 3594.13 g/mol
• Exact Mass: 3591.55
• IUPAC Name: 5-(4-aminobutylamino)-2-(3-aminopropylamino)-N-[3-[2-[[3-[2,5-bis(3-aminopropylamino)pentanoylamino]-2-methylpropyl]-octadec-9-enylamino]ethyl-octadec-9-enylamino]-2-methylpropyl]pentanamide;2,5-bis(3-aminopropylamino)-N-[3-[4-[[3-[2,5-bis(3-aminopropylamino)pentanoylamino]-2-methylpropyl]-octadec-9-enylamino]butyl-octadec-9-enylamino]-2-methylpropyl]pentanamide;[4-[2,5-bis(3-aminopropylamino)pentanoylamino]-3-methylbutyl]-[4-[[3-[2,5-bis(3-aminopropylamino)pentanoylamino]-2-methylpropyl]-methyl-[(E)-octadec-9-enyl]azaniumyl]butyl]-methyl-octadec-9-enylazanium
• SMILES: CCCCCCCCC=CCCCCCCCCN(CCCCN(CCCCCCCCC=CCCCCCCCC)CC(C)CNC(=O)C(CCCNCCCN)NCCCN)CC(C)CNC(=O)C(CCCNCCCN)NCCCN.CCCCCCCCC=CCCCCCCCCN(CCN(CCCCCCCCC=CCCCCCCCC)CC(C)CNC(=O)C(CCCNCCCCN)NCCCN)CC(C)CNC(=O)C(CCCNCCCN)NCCCN.CCCCCCCCC=CCCCCCCCC[N+](C)(CCCC[N+](C)(CCCCCCCC/C=C/CCCCCCCC)CC(C)CNC(=O)C(CCCNCCCN)NCCCN)CCC(C)CNC(=O)C(CCCNCCCN)NCCCN
• InChI: InChI=1S/C73H152N12O2.C70H146N12O2.C69H144N12O2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-60-84(5,64-49-68(3)65-82-72(86)70(80-58-45-52-76)47-41-54-78-56-43-50-74)61-39-40-63-85(6,62-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)67-69(4)66-83-73(87)71(81-59-46-53-77)48-42-55-79-57-44-51-75;1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-57-81(63-65(3)61-79-69(83)67(77-55-43-49-73)45-39-51-75-53-41-47-71)59-37-38-60-82(58-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)64-66(4)62-80-70(84)68(78-56-44-50-74)46-40-52-76-54-42-48-72;1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-56-80(62-64(3)60-78-68(82)66(76-54-42-48-72)44-39-51-74-50-36-35-46-70)58-59-81(57-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)63-65(4)61-79-69(83)67(77-55-43-49-73)45-40-52-75-53-41-47-71/h21-24,68-71,78-81H,7-20,25-67,74-77H2,1-6H3;19-22,65-68,75-78H,5-18,23-64,71-74H2,1-4H3,(H,79,83)(H,80,84);19-22,64-67,74-77H,5-18,23-63,70-73H2,1-4H3,(H,78,82)(H,79,83)/p+2/b23-21?,24-22+
• InChIKey: MVXSUPSEKXMQID-ZCJAUGDOSA-P
• XLogP: 36.29
• TPSA: 644.16 Ų
• H-Bond Donors: 30
• H-Bond Acceptors: 34
• Rotatable Bonds: 207
• Heavy Atoms: 254
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3594.13
LogP ≤ 5	36.29
H-Bond Donors ≤ 5	30
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminobutylamino)-2-(3-aminopropylamino)-N-[3-[2-[[3-[2,5-bis(3-aminopropylamino)pentanoylamino]-2-methylpropyl]-octadec-9-enylamino]ethyl-octadec-9-enylamino]-2-methylpropyl]pentanamide;2,5-bis(3-aminopropylamino)-N-[3-[4-[[3-[2,5-bis(3-aminopropylamino)pentanoylamino]-2-methylpropyl]-octadec-9-enylamino]butyl-octadec-9-enylamino]-2-methylpropyl]pentanamide;[4-[2,5-bis(3-aminopropylamino)pentanoylamino]-3-methylbutyl]-[4-[[3-[2,5-bis(3-aminopropylamino)pentanoylamino]-2-methylpropyl]-methyl-[(E)-octadec-9-enyl]azaniumyl]butyl]-methyl-octadec-9-enylazanium?

The IUPAC name of 5-(4-aminobutylamino)-2-(3-aminopropylamino)-N-[3-[2-[[3-[2,5-bis(3-aminopropylamino)pentanoylamino]-2-methylpropyl]-octadec-9-enylamino]ethyl-octadec-9-enylamino]-2-methylpropyl]pentanamide;2,5-bis(3-aminopropylamino)-N-[3-[4-[[3-[2,5-bis(3-aminopropylamino)pentanoylamino]-2-methylpropyl]-octadec-9-enylamino]butyl-octadec-9-enylamino]-2-methylpropyl]pentanamide;[4-[2,5-bis(3-aminopropylamino)pentanoylamino]-3-methylbutyl]-[4-[[3-[2,5-bis(3-aminopropylamino)pentanoylamino]-2-methylpropyl]-methyl-[(E)-octadec-9-enyl]azaniumyl]butyl]-methyl-octadec-9-enylazanium (CID 159687020) is 5-(4-aminobutylamino)-2-(3-aminopropylamino)-N-[3-[2-[[3-[2,5-bis(3-aminopropylamino)pentanoylamino]-2-methylpropyl]-octadec-9-enylamino]ethyl-octadec-9-enylamino]-2-methylpropyl]pentanamide;2,5-bis(3-aminopropylamino)-N-[3-[4-[[3-[2,5-bis(3-aminopropylamino)pentanoylamino]-2-methylpropyl]-octadec-9-enylamino]butyl-octadec-9-enylamino]-2-methylpropyl]pentanamide;[4-[2,5-bis(3-aminopropylamino)pentanoylamino]-3-methylbutyl]-[4-[[3-[2,5-bis(3-aminopropylamino)pentanoylamino]-2-methylpropyl]-methyl-[(E)-octadec-9-enyl]azaniumyl]butyl]-methyl-octadec-9-enylazanium.

What is the SMILES notation for 5-(4-aminobutylamino)-2-(3-aminopropylamino)-N-[3-[2-[[3-[2,5-bis(3-aminopropylamino)pentanoylamino]-2-methylpropyl]-octadec-9-enylamino]ethyl-octadec-9-enylamino]-2-methylpropyl]pentanamide;2,5-bis(3-aminopropylamino)-N-[3-[4-[[3-[2,5-bis(3-aminopropylamino)pentanoylamino]-2-methylpropyl]-octadec-9-enylamino]butyl-octadec-9-enylamino]-2-methylpropyl]pentanamide;[4-[2,5-bis(3-aminopropylamino)pentanoylamino]-3-methylbutyl]-[4-[[3-[2,5-bis(3-aminopropylamino)pentanoylamino]-2-methylpropyl]-methyl-[(E)-octadec-9-enyl]azaniumyl]butyl]-methyl-octadec-9-enylazanium?

The canonical SMILES for 5-(4-aminobutylamino)-2-(3-aminopropylamino)-N-[3-[2-[[3-[2,5-bis(3-aminopropylamino)pentanoylamino]-2-methylpropyl]-octadec-9-enylamino]ethyl-octadec-9-enylamino]-2-methylpropyl]pentanamide;2,5-bis(3-aminopropylamino)-N-[3-[4-[[3-[2,5-bis(3-aminopropylamino)pentanoylamino]-2-methylpropyl]-octadec-9-enylamino]butyl-octadec-9-enylamino]-2-methylpropyl]pentanamide;[4-[2,5-bis(3-aminopropylamino)pentanoylamino]-3-methylbutyl]-[4-[[3-[2,5-bis(3-aminopropylamino)pentanoylamino]-2-methylpropyl]-methyl-[(E)-octadec-9-enyl]azaniumyl]butyl]-methyl-octadec-9-enylazanium is CCCCCCCCC=CCCCCCCCCN(CCCCN(CCCCCCCCC=CCCCCCCCC)CC(C)CNC(=O)C(CCCNCCCN)NCCCN)CC(C)CNC(=O)C(CCCNCCCN)NCCCN.CCCCCCCCC=CCCCCCCCCN(CCN(CCCCCCCCC=CCCCCCCCC)CC(C)CNC(=O)C(CCCNCCCCN)NCCCN)CC(C)CNC(=O)C(CCCNCCCN)NCCCN.CCCCCCCCC=CCCCCCCCC[N+](C)(CCCC[N+](C)(CCCCCCCC/C=C/CCCCCCCC)CC(C)CNC(=O)C(CCCNCCCN)NCCCN)CCC(C)CNC(=O)C(CCCNCCCN)NCCCN.

What is the InChIKey of 5-(4-aminobutylamino)-2-(3-aminopropylamino)-N-[3-[2-[[3-[2,5-bis(3-aminopropylamino)pentanoylamino]-2-methylpropyl]-octadec-9-enylamino]ethyl-octadec-9-enylamino]-2-methylpropyl]pentanamide;2,5-bis(3-aminopropylamino)-N-[3-[4-[[3-[2,5-bis(3-aminopropylamino)pentanoylamino]-2-methylpropyl]-octadec-9-enylamino]butyl-octadec-9-enylamino]-2-methylpropyl]pentanamide;[4-[2,5-bis(3-aminopropylamino)pentanoylamino]-3-methylbutyl]-[4-[[3-[2,5-bis(3-aminopropylamino)pentanoylamino]-2-methylpropyl]-methyl-[(E)-octadec-9-enyl]azaniumyl]butyl]-methyl-octadec-9-enylazanium?

The InChIKey is MVXSUPSEKXMQID-ZCJAUGDOSA-P. The full InChI is InChI=1S/C73H152N12O2.C70H146N12O2.C69H144N12O2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-60-84(5,64-49-68(3)65-82-72(86)70(80-58-45-52-76)47-41-54-78-56-43-50-74)61-39-40-63-85(6,62-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)67-69(4)66-83-73(87)71(81-59-46-53-77)48-42-55-79-57-44-51-75;1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-57-81(63-65(3)61-79-69(83)67(77-55-43-49-73)45-39-51-75-53-41-47-71)59-37-38-60-82(58-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)64-66(4)62-80-70(84)68(78-56-44-50-74)46-40-52-76-54-42-48-72;1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-56-80(62-64(3)60-78-68(82)66(76-54-42-48-72)44-39-51-74-50-36-35-46-70)58-59-81(57-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)63-65(4)61-79-69(83)67(77-55-43-49-73)45-40-52-75-53-41-47-71/h21-24,68-71,78-81H,7-20,25-67,74-77H2,1-6H3;19-22,65-68,75-78H,5-18,23-64,71-74H2,1-4H3,(H,79,83)(H,80,84);19-22,64-67,74-77H,5-18,23-63,70-73H2,1-4H3,(H,78,82)(H,79,83)/p+2/b23-21?,24-22+;;.

What are the key properties of 5-(4-aminobutylamino)-2-(3-aminopropylamino)-N-[3-[2-[[3-[2,5-bis(3-aminopropylamino)pentanoylamino]-2-methylpropyl]-octadec-9-enylamino]ethyl-octadec-9-enylamino]-2-methylpropyl]pentanamide;2,5-bis(3-aminopropylamino)-N-[3-[4-[[3-[2,5-bis(3-aminopropylamino)pentanoylamino]-2-methylpropyl]-octadec-9-enylamino]butyl-octadec-9-enylamino]-2-methylpropyl]pentanamide;[4-[2,5-bis(3-aminopropylamino)pentanoylamino]-3-methylbutyl]-[4-[[3-[2,5-bis(3-aminopropylamino)pentanoylamino]-2-methylpropyl]-methyl-[(E)-octadec-9-enyl]azaniumyl]butyl]-methyl-octadec-9-enylazanium?

5-(4-aminobutylamino)-2-(3-aminopropylamino)-N-[3-[2-[[3-[2,5-bis(3-aminopropylamino)pentanoylamino]-2-methylpropyl]-octadec-9-enylamino]ethyl-octadec-9-enylamino]-2-methylpropyl]pentanamide;2,5-bis(3-aminopropylamino)-N-[3-[4-[[3-[2,5-bis(3-aminopropylamino)pentanoylamino]-2-methylpropyl]-octadec-9-enylamino]butyl-octadec-9-enylamino]-2-methylpropyl]pentanamide;[4-[2,5-bis(3-aminopropylamino)pentanoylamino]-3-methylbutyl]-[4-[[3-[2,5-bis(3-aminopropylamino)pentanoylamino]-2-methylpropyl]-methyl-[(E)-octadec-9-enyl]azaniumyl]butyl]-methyl-octadec-9-enylazanium has a molecular weight of 3594.13 g/mol, XLogP of 36.29, 207 rotatable bonds, 30 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-aminobutylamino)-2-(3-aminopropylamino)-N-[3-[2-[[3-[2,5-bis(3-aminopropylamino)pentanoylamino]-2-methylpropyl]-octadec-9-enylamino]ethyl-octadec-9-enylamino]-2-methylpropyl]pentanamide;2,5-bis(3-aminopropylamino)-N-[3-[4-[[3-[2,5-bis(3-aminopropylamino)pentanoylamino]-2-methylpropyl]-octadec-9-enylamino]butyl-octadec-9-enylamino]-2-methylpropyl]pentanamide;[4-[2,5-bis(3-aminopropylamino)pentanoylamino]-3-methylbutyl]-[4-[[3-[2,5-bis(3-aminopropylamino)pentanoylamino]-2-methylpropyl]-methyl-[(E)-octadec-9-enyl]azaniumyl]butyl]-methyl-octadec-9-enylazanium is sourced from PubChem (CID 159687020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).