2,6-diamino-N-(2-aminoethyl)-N-[2-[2-aminoethyl-[(E)-4,8-diaminooct-2-en-3-yl]amino]ethyl]hexanamide

C20H46N8O — CID 163813884

About 2,6-diamino-N-(2-aminoethyl)-N-[2-[2-aminoethyl-[(E)-4,8-diaminooct-2-en-3-yl]amino]ethyl]hexanamide

2,6-diamino-N-(2-aminoethyl)-N-[2-[2-aminoethyl-[(E)-4,8-diaminooct-2-en-3-yl]amino]ethyl]hexanamide (PubChem CID 163813884) has the molecular formula C20H46N8O and a molecular weight of 414.64 g/mol. Its IUPAC name is 2,6-diamino-N-(2-aminoethyl)-N-[2-[2-aminoethyl-[(E)-4,8-diaminooct-2-en-3-yl]amino]ethyl]hexanamide.

Molecular Properties

• Compound Name: 2,6-diamino-N-(2-aminoethyl)-N-[2-[2-aminoethyl-[(E)-4,8-diaminooct-2-en-3-yl]amino]ethyl]hexanamide
• PubChem CID: 163813884
• Molecular Formula: C20H46N8O
• Molecular Weight: 414.64 g/mol
• Exact Mass: 414.38
• IUPAC Name: 2,6-diamino-N-(2-aminoethyl)-N-[2-[2-aminoethyl-[(E)-4,8-diaminooct-2-en-3-yl]amino]ethyl]hexanamide
• SMILES: C/C=C(\C(N)CCCCN)N(CCN)CCN(CCN)C(=O)C(N)CCCCN
• InChI: InChI=1S/C20H46N8O/c1-2-19(17(25)7-3-5-9-21)27(13-11-23)15-16-28(14-12-24)20(29)18(26)8-4-6-10-22/h2,17-18H,3-16,21-26H2,1H3/b19-2+
• InChIKey: NPQRSNAWGNMRTA-FQJNFEMKSA-N
• XLogP: -1.15
• TPSA: 179.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.64
LogP ≤ 5	-1.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-N-(2-aminoethyl)-N-[2-[2-aminoethyl-[(E)-4,8-diaminooct-2-en-3-yl]amino]ethyl]hexanamide?

The IUPAC name of 2,6-diamino-N-(2-aminoethyl)-N-[2-[2-aminoethyl-[(E)-4,8-diaminooct-2-en-3-yl]amino]ethyl]hexanamide (CID 163813884) is 2,6-diamino-N-(2-aminoethyl)-N-[2-[2-aminoethyl-[(E)-4,8-diaminooct-2-en-3-yl]amino]ethyl]hexanamide.

What is the SMILES notation for 2,6-diamino-N-(2-aminoethyl)-N-[2-[2-aminoethyl-[(E)-4,8-diaminooct-2-en-3-yl]amino]ethyl]hexanamide?

The canonical SMILES for 2,6-diamino-N-(2-aminoethyl)-N-[2-[2-aminoethyl-[(E)-4,8-diaminooct-2-en-3-yl]amino]ethyl]hexanamide is C/C=C(\C(N)CCCCN)N(CCN)CCN(CCN)C(=O)C(N)CCCCN.

What is the InChIKey of 2,6-diamino-N-(2-aminoethyl)-N-[2-[2-aminoethyl-[(E)-4,8-diaminooct-2-en-3-yl]amino]ethyl]hexanamide?

The InChIKey is NPQRSNAWGNMRTA-FQJNFEMKSA-N. The full InChI is InChI=1S/C20H46N8O/c1-2-19(17(25)7-3-5-9-21)27(13-11-23)15-16-28(14-12-24)20(29)18(26)8-4-6-10-22/h2,17-18H,3-16,21-26H2,1H3/b19-2+.

What are the key properties of 2,6-diamino-N-(2-aminoethyl)-N-[2-[2-aminoethyl-[(E)-4,8-diaminooct-2-en-3-yl]amino]ethyl]hexanamide?

2,6-diamino-N-(2-aminoethyl)-N-[2-[2-aminoethyl-[(E)-4,8-diaminooct-2-en-3-yl]amino]ethyl]hexanamide has a molecular weight of 414.64 g/mol, XLogP of -1.15, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-diamino-N-(2-aminoethyl)-N-[2-[2-aminoethyl-[(E)-4,8-diaminooct-2-en-3-yl]amino]ethyl]hexanamide is sourced from PubChem (CID 163813884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).