2-[3-[2-[2-[2-[2-[amino-[2-amino-3-[2-[[5-amino-6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-oxohexyl]amino]-2-oxoethoxy]cycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium

C37H74N9O9+ — CID 175611693

About 2-[3-[2-[2-[2-[2-[amino-[2-amino-3-[2-[[5-amino-6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-oxohexyl]amino]-2-oxoethoxy]cycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium

2-[3-[2-[2-[2-[2-[amino-[2-amino-3-[2-[[5-amino-6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-oxohexyl]amino]-2-oxoethoxy]cycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium (PubChem CID 175611693) has the molecular formula C37H74N9O9+ and a molecular weight of 789.05 g/mol. Its IUPAC name is 2-[3-[2-[2-[2-[2-[amino-[2-amino-3-[2-[[5-amino-6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-oxohexyl]amino]-2-oxoethoxy]cycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[3-[2-[2-[2-[2-[amino-[2-amino-3-[2-[[5-amino-6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-oxohexyl]amino]-2-oxoethoxy]cycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium
• PubChem CID: 175611693
• Molecular Formula: C37H74N9O9+
• Molecular Weight: 789.05 g/mol
• Exact Mass: 788.56
• IUPAC Name: 2-[3-[2-[2-[2-[2-[amino-[2-amino-3-[2-[[5-amino-6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-oxohexyl]amino]-2-oxoethoxy]cycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium
• SMILES: CC(C)C(NC(=O)C(N)CCCCNC(=O)COC1CCCCCC(N(N)CCOCCOCCOCCOCCC(=O)NCC[N+](C)(C)C)=C1N)C(N)=O
• InChI: InChI=1S/C37H73N9O9/c1-28(2)35(36(40)49)44-37(50)29(38)11-9-10-15-42-33(48)27-55-31-13-8-6-7-12-30(34(31)39)45(41)17-20-52-22-24-54-26-25-53-23-21-51-19-14-32(47)43-16-18-46(3,4)5/h28-29,31,35H,6-27,38-39,41H2,1-5H3,(H4-,40,42,43,44,47,48,49,50)/p+1
• InChIKey: HBKPNMBWQZBUNK-UHFFFAOYSA-O
• XLogP: -0.80
• TPSA: 257.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 31
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	789.05
LogP ≤ 5	-0.80
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-[2-[2-[amino-[2-amino-3-[2-[[5-amino-6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-oxohexyl]amino]-2-oxoethoxy]cycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium?

The IUPAC name of 2-[3-[2-[2-[2-[2-[amino-[2-amino-3-[2-[[5-amino-6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-oxohexyl]amino]-2-oxoethoxy]cycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium (CID 175611693) is 2-[3-[2-[2-[2-[2-[amino-[2-amino-3-[2-[[5-amino-6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-oxohexyl]amino]-2-oxoethoxy]cycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium.

What is the SMILES notation for 2-[3-[2-[2-[2-[2-[amino-[2-amino-3-[2-[[5-amino-6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-oxohexyl]amino]-2-oxoethoxy]cycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium?

The canonical SMILES for 2-[3-[2-[2-[2-[2-[amino-[2-amino-3-[2-[[5-amino-6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-oxohexyl]amino]-2-oxoethoxy]cycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium is CC(C)C(NC(=O)C(N)CCCCNC(=O)COC1CCCCCC(N(N)CCOCCOCCOCCOCCC(=O)NCC[N+](C)(C)C)=C1N)C(N)=O.

What is the InChIKey of 2-[3-[2-[2-[2-[2-[amino-[2-amino-3-[2-[[5-amino-6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-oxohexyl]amino]-2-oxoethoxy]cycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium?

The InChIKey is HBKPNMBWQZBUNK-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H73N9O9/c1-28(2)35(36(40)49)44-37(50)29(38)11-9-10-15-42-33(48)27-55-31-13-8-6-7-12-30(34(31)39)45(41)17-20-52-22-24-54-26-25-53-23-21-51-19-14-32(47)43-16-18-46(3,4)5/h28-29,31,35H,6-27,38-39,41H2,1-5H3,(H4-,40,42,43,44,47,48,49,50)/p+1.

What are the key properties of 2-[3-[2-[2-[2-[2-[amino-[2-amino-3-[2-[[5-amino-6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-oxohexyl]amino]-2-oxoethoxy]cycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium?

2-[3-[2-[2-[2-[2-[amino-[2-amino-3-[2-[[5-amino-6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-oxohexyl]amino]-2-oxoethoxy]cycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium has a molecular weight of 789.05 g/mol, XLogP of -0.80, 31 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[2-[2-[2-[amino-[2-amino-3-[2-[[5-amino-6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-oxohexyl]amino]-2-oxoethoxy]cycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium is sourced from PubChem (CID 175611693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).