[2-[[2-[4-aminobutyl-[2-[3-imidazol-1-ylpropyl-[2-oxo-2-[2-oxopentyl(1-phenylethyl)amino]ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-(3-imidazol-1-ylpropyl)amino]-2-oxoethyl]-[2-(1,3-benzodioxol-5-yl)ethyl]-methylideneazanium

C47H65N10O7+ — CID 123524426

About [2-[[2-[4-aminobutyl-[2-[3-imidazol-1-ylpropyl-[2-oxo-2-[2-oxopentyl(1-phenylethyl)amino]ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-(3-imidazol-1-ylpropyl)amino]-2-oxoethyl]-[2-(1,3-benzodioxol-5-yl)ethyl]-methylideneazanium

[2-[[2-[4-aminobutyl-[2-[3-imidazol-1-ylpropyl-[2-oxo-2-[2-oxopentyl(1-phenylethyl)amino]ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-(3-imidazol-1-ylpropyl)amino]-2-oxoethyl]-[2-(1,3-benzodioxol-5-yl)ethyl]-methylideneazanium (PubChem CID 123524426) has the molecular formula C47H65N10O7+ and a molecular weight of 882.10 g/mol. Its IUPAC name is [2-[[2-[4-aminobutyl-[2-[3-imidazol-1-ylpropyl-[2-oxo-2-[2-oxopentyl(1-phenylethyl)amino]ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-(3-imidazol-1-ylpropyl)amino]-2-oxoethyl]-[2-(1,3-benzodioxol-5-yl)ethyl]-methylideneazanium.

Molecular Properties

• Compound Name: [2-[[2-[4-aminobutyl-[2-[3-imidazol-1-ylpropyl-[2-oxo-2-[2-oxopentyl(1-phenylethyl)amino]ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-(3-imidazol-1-ylpropyl)amino]-2-oxoethyl]-[2-(1,3-benzodioxol-5-yl)ethyl]-methylideneazanium
• PubChem CID: 123524426
• Molecular Formula: C47H65N10O7+
• Molecular Weight: 882.10 g/mol
• Exact Mass: 881.50
• IUPAC Name: [2-[[2-[4-aminobutyl-[2-[3-imidazol-1-ylpropyl-[2-oxo-2-[2-oxopentyl(1-phenylethyl)amino]ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-(3-imidazol-1-ylpropyl)amino]-2-oxoethyl]-[2-(1,3-benzodioxol-5-yl)ethyl]-methylideneazanium
• SMILES: C=[N+](CCc1ccc2c(c1)OCO2)CC(=O)N(CCCn1ccnc1)CC(=O)N(CCCCN)CC(=O)N(CCCn1ccnc1)CC(=O)N(CC(=O)CCC)C(C)c1ccccc1
• InChI: InChI=1S/C47H65N10O7/c1-4-12-41(58)30-57(38(2)40-13-6-5-7-14-40)47(62)34-56(25-11-22-53-28-20-50-36-53)46(61)32-54(23-9-8-18-48)45(60)33-55(24-10-21-52-27-19-49-35-52)44(59)31-51(3)26-17-39-15-16-42-43(29-39)64-37-63-42/h5-7,13-16,19-20,27-29,35-36,38H,3-4,8-12,17-18,21-26,30-34,37,48H2,1-2H3/q+1
• InChIKey: SECSYGIDMQPQDH-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 181.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.10
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[2-[4-aminobutyl-[2-[3-imidazol-1-ylpropyl-[2-oxo-2-[2-oxopentyl(1-phenylethyl)amino]ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-(3-imidazol-1-ylpropyl)amino]-2-oxoethyl]-[2-(1,3-benzodioxol-5-yl)ethyl]-methylideneazanium?

The IUPAC name of [2-[[2-[4-aminobutyl-[2-[3-imidazol-1-ylpropyl-[2-oxo-2-[2-oxopentyl(1-phenylethyl)amino]ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-(3-imidazol-1-ylpropyl)amino]-2-oxoethyl]-[2-(1,3-benzodioxol-5-yl)ethyl]-methylideneazanium (CID 123524426) is [2-[[2-[4-aminobutyl-[2-[3-imidazol-1-ylpropyl-[2-oxo-2-[2-oxopentyl(1-phenylethyl)amino]ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-(3-imidazol-1-ylpropyl)amino]-2-oxoethyl]-[2-(1,3-benzodioxol-5-yl)ethyl]-methylideneazanium.

What is the SMILES notation for [2-[[2-[4-aminobutyl-[2-[3-imidazol-1-ylpropyl-[2-oxo-2-[2-oxopentyl(1-phenylethyl)amino]ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-(3-imidazol-1-ylpropyl)amino]-2-oxoethyl]-[2-(1,3-benzodioxol-5-yl)ethyl]-methylideneazanium?

The canonical SMILES for [2-[[2-[4-aminobutyl-[2-[3-imidazol-1-ylpropyl-[2-oxo-2-[2-oxopentyl(1-phenylethyl)amino]ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-(3-imidazol-1-ylpropyl)amino]-2-oxoethyl]-[2-(1,3-benzodioxol-5-yl)ethyl]-methylideneazanium is C=[N+](CCc1ccc2c(c1)OCO2)CC(=O)N(CCCn1ccnc1)CC(=O)N(CCCCN)CC(=O)N(CCCn1ccnc1)CC(=O)N(CC(=O)CCC)C(C)c1ccccc1.

What is the InChIKey of [2-[[2-[4-aminobutyl-[2-[3-imidazol-1-ylpropyl-[2-oxo-2-[2-oxopentyl(1-phenylethyl)amino]ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-(3-imidazol-1-ylpropyl)amino]-2-oxoethyl]-[2-(1,3-benzodioxol-5-yl)ethyl]-methylideneazanium?

The InChIKey is SECSYGIDMQPQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H65N10O7/c1-4-12-41(58)30-57(38(2)40-13-6-5-7-14-40)47(62)34-56(25-11-22-53-28-20-50-36-53)46(61)32-54(23-9-8-18-48)45(60)33-55(24-10-21-52-27-19-49-35-52)44(59)31-51(3)26-17-39-15-16-42-43(29-39)64-37-63-42/h5-7,13-16,19-20,27-29,35-36,38H,3-4,8-12,17-18,21-26,30-34,37,48H2,1-2H3/q+1.

What are the key properties of [2-[[2-[4-aminobutyl-[2-[3-imidazol-1-ylpropyl-[2-oxo-2-[2-oxopentyl(1-phenylethyl)amino]ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-(3-imidazol-1-ylpropyl)amino]-2-oxoethyl]-[2-(1,3-benzodioxol-5-yl)ethyl]-methylideneazanium?

[2-[[2-[4-aminobutyl-[2-[3-imidazol-1-ylpropyl-[2-oxo-2-[2-oxopentyl(1-phenylethyl)amino]ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-(3-imidazol-1-ylpropyl)amino]-2-oxoethyl]-[2-(1,3-benzodioxol-5-yl)ethyl]-methylideneazanium has a molecular weight of 882.10 g/mol, XLogP of 3.43, 29 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-[4-aminobutyl-[2-[3-imidazol-1-ylpropyl-[2-oxo-2-[2-oxopentyl(1-phenylethyl)amino]ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-(3-imidazol-1-ylpropyl)amino]-2-oxoethyl]-[2-(1,3-benzodioxol-5-yl)ethyl]-methylideneazanium is sourced from PubChem (CID 123524426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).