N-[2-[[1,8-diamino-8-(3,3-dimethylpentylimino)octylidene]amino]ethyl]-2,3-dihydroxy-N'-(2-methylbutan-2-yl)hexanediamide

C28H56N6O4 — CID 154986347

About N-[2-[[1,8-diamino-8-(3,3-dimethylpentylimino)octylidene]amino]ethyl]-2,3-dihydroxy-N'-(2-methylbutan-2-yl)hexanediamide

N-[2-[[1,8-diamino-8-(3,3-dimethylpentylimino)octylidene]amino]ethyl]-2,3-dihydroxy-N'-(2-methylbutan-2-yl)hexanediamide (PubChem CID 154986347) has the molecular formula C28H56N6O4 and a molecular weight of 540.79 g/mol. Its IUPAC name is N-[2-[[1,8-diamino-8-(3,3-dimethylpentylimino)octylidene]amino]ethyl]-2,3-dihydroxy-N'-(2-methylbutan-2-yl)hexanediamide.

Molecular Properties

• Compound Name: N-[2-[[1,8-diamino-8-(3,3-dimethylpentylimino)octylidene]amino]ethyl]-2,3-dihydroxy-N'-(2-methylbutan-2-yl)hexanediamide
• PubChem CID: 154986347
• Molecular Formula: C28H56N6O4
• Molecular Weight: 540.79 g/mol
• Exact Mass: 540.44
• IUPAC Name: N-[2-[[1,8-diamino-8-(3,3-dimethylpentylimino)octylidene]amino]ethyl]-2,3-dihydroxy-N'-(2-methylbutan-2-yl)hexanediamide
• SMILES: CCC(C)(C)CC/N=C(\N)CCCCCC/C(N)=N\CCNC(=O)C(O)C(O)CCC(=O)NC(C)(C)CC
• InChI: InChI=1S/C28H56N6O4/c1-7-27(3,4)17-18-31-22(29)13-11-9-10-12-14-23(30)32-19-20-33-26(38)25(37)21(35)15-16-24(36)34-28(5,6)8-2/h21,25,35,37H,7-20H2,1-6H3,(H2,29,31)(H2,30,32)(H,33,38)(H,34,36)
• InChIKey: AMHBBOUVNOWZNN-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 175.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.79
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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-[[1,8-diamino-8-(3,3-dimethylpentylimino)octylidene]amino]ethyl]-2,3-dihydroxy-N'-(2-methylbutan-2-yl)hexanediamide?

The IUPAC name of N-[2-[[1,8-diamino-8-(3,3-dimethylpentylimino)octylidene]amino]ethyl]-2,3-dihydroxy-N'-(2-methylbutan-2-yl)hexanediamide (CID 154986347) is N-[2-[[1,8-diamino-8-(3,3-dimethylpentylimino)octylidene]amino]ethyl]-2,3-dihydroxy-N'-(2-methylbutan-2-yl)hexanediamide.

What is the SMILES notation for N-[2-[[1,8-diamino-8-(3,3-dimethylpentylimino)octylidene]amino]ethyl]-2,3-dihydroxy-N'-(2-methylbutan-2-yl)hexanediamide?

The canonical SMILES for N-[2-[[1,8-diamino-8-(3,3-dimethylpentylimino)octylidene]amino]ethyl]-2,3-dihydroxy-N'-(2-methylbutan-2-yl)hexanediamide is CCC(C)(C)CC/N=C(\N)CCCCCC/C(N)=N\CCNC(=O)C(O)C(O)CCC(=O)NC(C)(C)CC.

What is the InChIKey of N-[2-[[1,8-diamino-8-(3,3-dimethylpentylimino)octylidene]amino]ethyl]-2,3-dihydroxy-N'-(2-methylbutan-2-yl)hexanediamide?

The InChIKey is AMHBBOUVNOWZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56N6O4/c1-7-27(3,4)17-18-31-22(29)13-11-9-10-12-14-23(30)32-19-20-33-26(38)25(37)21(35)15-16-24(36)34-28(5,6)8-2/h21,25,35,37H,7-20H2,1-6H3,(H2,29,31)(H2,30,32)(H,33,38)(H,34,36).

What are the key properties of N-[2-[[1,8-diamino-8-(3,3-dimethylpentylimino)octylidene]amino]ethyl]-2,3-dihydroxy-N'-(2-methylbutan-2-yl)hexanediamide?

N-[2-[[1,8-diamino-8-(3,3-dimethylpentylimino)octylidene]amino]ethyl]-2,3-dihydroxy-N'-(2-methylbutan-2-yl)hexanediamide has a molecular weight of 540.79 g/mol, XLogP of 2.79, 21 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1,8-diamino-8-(3,3-dimethylpentylimino)octylidene]amino]ethyl]-2,3-dihydroxy-N'-(2-methylbutan-2-yl)hexanediamide is sourced from PubChem (CID 154986347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).