N-(3-aminopropyl)-N'-(2-hydroxypropyl)-2,3,3,4,4,5-hexamethyl-2,5-bis[2-(methylamino)propan-2-yl]hexanediamide

C26H55N5O3 — CID 123409400

About N-(3-aminopropyl)-N'-(2-hydroxypropyl)-2,3,3,4,4,5-hexamethyl-2,5-bis[2-(methylamino)propan-2-yl]hexanediamide

N-(3-aminopropyl)-N'-(2-hydroxypropyl)-2,3,3,4,4,5-hexamethyl-2,5-bis[2-(methylamino)propan-2-yl]hexanediamide (PubChem CID 123409400) has the molecular formula C26H55N5O3 and a molecular weight of 485.76 g/mol. Its IUPAC name is N-(3-aminopropyl)-N'-(2-hydroxypropyl)-2,3,3,4,4,5-hexamethyl-2,5-bis[2-(methylamino)propan-2-yl]hexanediamide.

Molecular Properties

• Compound Name: N-(3-aminopropyl)-N'-(2-hydroxypropyl)-2,3,3,4,4,5-hexamethyl-2,5-bis[2-(methylamino)propan-2-yl]hexanediamide
• PubChem CID: 123409400
• Molecular Formula: C26H55N5O3
• Molecular Weight: 485.76 g/mol
• Exact Mass: 485.43
• IUPAC Name: N-(3-aminopropyl)-N'-(2-hydroxypropyl)-2,3,3,4,4,5-hexamethyl-2,5-bis[2-(methylamino)propan-2-yl]hexanediamide
• SMILES: CNC(C)(C)C(C)(C(=O)NCCCN)C(C)(C)C(C)(C)C(C)(C(=O)NCC(C)O)C(C)(C)NC
• InChI: InChI=1S/C26H55N5O3/c1-18(32)17-31-20(34)26(11,24(8,9)29-13)22(4,5)21(2,3)25(10,23(6,7)28-12)19(33)30-16-14-15-27/h18,28-29,32H,14-17,27H2,1-13H3,(H,30,33)(H,31,34)
• InChIKey: JDQDVZQACQYWQW-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 128.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.76
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	6
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 N-(3-aminopropyl)-N'-(2-hydroxypropyl)-2,3,3,4,4,5-hexamethyl-2,5-bis[2-(methylamino)propan-2-yl]hexanediamide?

The IUPAC name of N-(3-aminopropyl)-N'-(2-hydroxypropyl)-2,3,3,4,4,5-hexamethyl-2,5-bis[2-(methylamino)propan-2-yl]hexanediamide (CID 123409400) is N-(3-aminopropyl)-N'-(2-hydroxypropyl)-2,3,3,4,4,5-hexamethyl-2,5-bis[2-(methylamino)propan-2-yl]hexanediamide.

What is the SMILES notation for N-(3-aminopropyl)-N'-(2-hydroxypropyl)-2,3,3,4,4,5-hexamethyl-2,5-bis[2-(methylamino)propan-2-yl]hexanediamide?

The canonical SMILES for N-(3-aminopropyl)-N'-(2-hydroxypropyl)-2,3,3,4,4,5-hexamethyl-2,5-bis[2-(methylamino)propan-2-yl]hexanediamide is CNC(C)(C)C(C)(C(=O)NCCCN)C(C)(C)C(C)(C)C(C)(C(=O)NCC(C)O)C(C)(C)NC.

What is the InChIKey of N-(3-aminopropyl)-N'-(2-hydroxypropyl)-2,3,3,4,4,5-hexamethyl-2,5-bis[2-(methylamino)propan-2-yl]hexanediamide?

The InChIKey is JDQDVZQACQYWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H55N5O3/c1-18(32)17-31-20(34)26(11,24(8,9)29-13)22(4,5)21(2,3)25(10,23(6,7)28-12)19(33)30-16-14-15-27/h18,28-29,32H,14-17,27H2,1-13H3,(H,30,33)(H,31,34).

What are the key properties of N-(3-aminopropyl)-N'-(2-hydroxypropyl)-2,3,3,4,4,5-hexamethyl-2,5-bis[2-(methylamino)propan-2-yl]hexanediamide?

N-(3-aminopropyl)-N'-(2-hydroxypropyl)-2,3,3,4,4,5-hexamethyl-2,5-bis[2-(methylamino)propan-2-yl]hexanediamide has a molecular weight of 485.76 g/mol, XLogP of 2.01, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-aminopropyl)-N'-(2-hydroxypropyl)-2,3,3,4,4,5-hexamethyl-2,5-bis[2-(methylamino)propan-2-yl]hexanediamide is sourced from PubChem (CID 123409400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).