N-[2-(diaminomethylideneamino)ethyl]tetradecanamide;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid

C23H48N4O8 — CID 87948331

About N-[2-(diaminomethylideneamino)ethyl]tetradecanamide;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid

N-[2-(diaminomethylideneamino)ethyl]tetradecanamide;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid (PubChem CID 87948331) has the molecular formula C23H48N4O8 and a molecular weight of 508.66 g/mol. Its IUPAC name is N-[2-(diaminomethylideneamino)ethyl]tetradecanamide;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid.

Molecular Properties

• Compound Name: N-[2-(diaminomethylideneamino)ethyl]tetradecanamide;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
• PubChem CID: 87948331
• Molecular Formula: C23H48N4O8
• Molecular Weight: 508.66 g/mol
• Exact Mass: 508.35
• IUPAC Name: N-[2-(diaminomethylideneamino)ethyl]tetradecanamide;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
• SMILES: CCCCCCCCCCCCCC(=O)NCCN=C(N)N.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C17H36N4O.C6H12O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(22)20-14-15-21-17(18)19;7-1-2(8)3(9)4(10)5(11)6(12)13/h2-15H2,1H3,(H,20,22)(H4,18,19,21);2-5,7-11H,1H2,(H,12,13)/t;2-,3-,4+,5-/m.1/s1
• InChIKey: RUQKFVLMFWBWPC-IFWQJVLJSA-N
• XLogP: -0.42
• TPSA: 231.95 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.66
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(diaminomethylideneamino)ethyl]tetradecanamide;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid?

The IUPAC name of N-[2-(diaminomethylideneamino)ethyl]tetradecanamide;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid (CID 87948331) is N-[2-(diaminomethylideneamino)ethyl]tetradecanamide;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid.

What is the SMILES notation for N-[2-(diaminomethylideneamino)ethyl]tetradecanamide;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid?

The canonical SMILES for N-[2-(diaminomethylideneamino)ethyl]tetradecanamide;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid is CCCCCCCCCCCCCC(=O)NCCN=C(N)N.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.

What is the InChIKey of N-[2-(diaminomethylideneamino)ethyl]tetradecanamide;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid?

The InChIKey is RUQKFVLMFWBWPC-IFWQJVLJSA-N. The full InChI is InChI=1S/C17H36N4O.C6H12O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(22)20-14-15-21-17(18)19;7-1-2(8)3(9)4(10)5(11)6(12)13/h2-15H2,1H3,(H,20,22)(H4,18,19,21);2-5,7-11H,1H2,(H,12,13)/t;2-,3-,4+,5-/m.1/s1.

What are the key properties of N-[2-(diaminomethylideneamino)ethyl]tetradecanamide;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid?

N-[2-(diaminomethylideneamino)ethyl]tetradecanamide;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid has a molecular weight of 508.66 g/mol, XLogP of -0.42, 20 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diaminomethylideneamino)ethyl]tetradecanamide;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid is sourced from PubChem (CID 87948331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).