[6-amino-5-[6-[[12-azaniumyl-8-[[6-azaniumyl-2-(dodecanoylamino)hexanoyl]amino]-7-oxododecanoyl]amino]hexanoylamino]-6-oxohexyl]azanium

C42H85N8O6+3 — CID 71591957

About [6-amino-5-[6-[[12-azaniumyl-8-[[6-azaniumyl-2-(dodecanoylamino)hexanoyl]amino]-7-oxododecanoyl]amino]hexanoylamino]-6-oxohexyl]azanium

[6-amino-5-[6-[[12-azaniumyl-8-[[6-azaniumyl-2-(dodecanoylamino)hexanoyl]amino]-7-oxododecanoyl]amino]hexanoylamino]-6-oxohexyl]azanium (PubChem CID 71591957) has the molecular formula C42H85N8O6+3 and a molecular weight of 798.19 g/mol. Its IUPAC name is [6-amino-5-[6-[[12-azaniumyl-8-[[6-azaniumyl-2-(dodecanoylamino)hexanoyl]amino]-7-oxododecanoyl]amino]hexanoylamino]-6-oxohexyl]azanium.

Molecular Properties

• Compound Name: [6-amino-5-[6-[[12-azaniumyl-8-[[6-azaniumyl-2-(dodecanoylamino)hexanoyl]amino]-7-oxododecanoyl]amino]hexanoylamino]-6-oxohexyl]azanium
• PubChem CID: 71591957
• Molecular Formula: C42H85N8O6+3
• Molecular Weight: 798.19 g/mol
• Exact Mass: 797.66
• IUPAC Name: [6-amino-5-[6-[[12-azaniumyl-8-[[6-azaniumyl-2-(dodecanoylamino)hexanoyl]amino]-7-oxododecanoyl]amino]hexanoylamino]-6-oxohexyl]azanium
• SMILES: CCCCCCCCCCCC(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)CCCCCC(=O)NCCCCCC(=O)NC(CCCC[NH3+])C(N)=O
• InChI: InChI=1S/C42H82N8O6/c1-2-3-4-5-6-7-8-9-13-28-40(54)49-36(25-18-21-32-45)42(56)50-34(23-16-19-30-43)37(51)26-12-10-14-27-38(52)47-33-22-11-15-29-39(53)48-35(41(46)55)24-17-20-31-44/h34-36H,2-33,43-45H2,1H3,(H2,46,55)(H,47,52)(H,48,53)(H,49,54)(H,50,56)/p+3
• InChIKey: CHGHLYZSDUSZFK-UHFFFAOYSA-Q
• XLogP: 2.28
• TPSA: 259.48 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 6
• Rotatable Bonds: 40
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.19
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-amino-5-[6-[[12-azaniumyl-8-[[6-azaniumyl-2-(dodecanoylamino)hexanoyl]amino]-7-oxododecanoyl]amino]hexanoylamino]-6-oxohexyl]azanium?

The IUPAC name of [6-amino-5-[6-[[12-azaniumyl-8-[[6-azaniumyl-2-(dodecanoylamino)hexanoyl]amino]-7-oxododecanoyl]amino]hexanoylamino]-6-oxohexyl]azanium (CID 71591957) is [6-amino-5-[6-[[12-azaniumyl-8-[[6-azaniumyl-2-(dodecanoylamino)hexanoyl]amino]-7-oxododecanoyl]amino]hexanoylamino]-6-oxohexyl]azanium.

What is the SMILES notation for [6-amino-5-[6-[[12-azaniumyl-8-[[6-azaniumyl-2-(dodecanoylamino)hexanoyl]amino]-7-oxododecanoyl]amino]hexanoylamino]-6-oxohexyl]azanium?

The canonical SMILES for [6-amino-5-[6-[[12-azaniumyl-8-[[6-azaniumyl-2-(dodecanoylamino)hexanoyl]amino]-7-oxododecanoyl]amino]hexanoylamino]-6-oxohexyl]azanium is CCCCCCCCCCCC(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)CCCCCC(=O)NCCCCCC(=O)NC(CCCC[NH3+])C(N)=O.

What is the InChIKey of [6-amino-5-[6-[[12-azaniumyl-8-[[6-azaniumyl-2-(dodecanoylamino)hexanoyl]amino]-7-oxododecanoyl]amino]hexanoylamino]-6-oxohexyl]azanium?

The InChIKey is CHGHLYZSDUSZFK-UHFFFAOYSA-Q. The full InChI is InChI=1S/C42H82N8O6/c1-2-3-4-5-6-7-8-9-13-28-40(54)49-36(25-18-21-32-45)42(56)50-34(23-16-19-30-43)37(51)26-12-10-14-27-38(52)47-33-22-11-15-29-39(53)48-35(41(46)55)24-17-20-31-44/h34-36H,2-33,43-45H2,1H3,(H2,46,55)(H,47,52)(H,48,53)(H,49,54)(H,50,56)/p+3.

What are the key properties of [6-amino-5-[6-[[12-azaniumyl-8-[[6-azaniumyl-2-(dodecanoylamino)hexanoyl]amino]-7-oxododecanoyl]amino]hexanoylamino]-6-oxohexyl]azanium?

[6-amino-5-[6-[[12-azaniumyl-8-[[6-azaniumyl-2-(dodecanoylamino)hexanoyl]amino]-7-oxododecanoyl]amino]hexanoylamino]-6-oxohexyl]azanium has a molecular weight of 798.19 g/mol, XLogP of 2.28, 40 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6-amino-5-[6-[[12-azaniumyl-8-[[6-azaniumyl-2-(dodecanoylamino)hexanoyl]amino]-7-oxododecanoyl]amino]hexanoylamino]-6-oxohexyl]azanium is sourced from PubChem (CID 71591957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).