N-[5-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxopentan-2-yl]hexadecanamide

C34H68N6O4 — CID 135364184

About N-[5-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxopentan-2-yl]hexadecanamide

N-[5-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxopentan-2-yl]hexadecanamide (PubChem CID 135364184) has the molecular formula C34H68N6O4 and a molecular weight of 624.96 g/mol. Its IUPAC name is N-[5-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxopentan-2-yl]hexadecanamide.

Molecular Properties

• Compound Name: N-[5-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxopentan-2-yl]hexadecanamide
• PubChem CID: 135364184
• Molecular Formula: C34H68N6O4
• Molecular Weight: 624.96 g/mol
• Exact Mass: 624.53
• IUPAC Name: N-[5-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxopentan-2-yl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)NC(CCC/N=C(\N)N[N+](=O)[O-])C(=O)NCCCCCCCCCCCC
• InChI: InChI=1S/C34H68N6O4/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-28-32(41)38-31(27-26-30-37-34(35)39-40(43)44)33(42)36-29-25-23-21-19-14-12-10-8-6-4-2/h31H,3-30H2,1-2H3,(H,36,42)(H,38,41)(H3,35,37,39)
• InChIKey: AGFRJWDGKNRRSO-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 151.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 32
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.96
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxopentan-2-yl]hexadecanamide?

The IUPAC name of N-[5-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxopentan-2-yl]hexadecanamide (CID 135364184) is N-[5-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxopentan-2-yl]hexadecanamide.

What is the SMILES notation for N-[5-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxopentan-2-yl]hexadecanamide?

The canonical SMILES for N-[5-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxopentan-2-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NC(CCC/N=C(\N)N[N+](=O)[O-])C(=O)NCCCCCCCCCCCC.

What is the InChIKey of N-[5-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxopentan-2-yl]hexadecanamide?

The InChIKey is AGFRJWDGKNRRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H68N6O4/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-28-32(41)38-31(27-26-30-37-34(35)39-40(43)44)33(42)36-29-25-23-21-19-14-12-10-8-6-4-2/h31H,3-30H2,1-2H3,(H,36,42)(H,38,41)(H3,35,37,39).

What are the key properties of N-[5-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxopentan-2-yl]hexadecanamide?

N-[5-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxopentan-2-yl]hexadecanamide has a molecular weight of 624.96 g/mol, XLogP of 7.87, 32 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxopentan-2-yl]hexadecanamide is sourced from PubChem (CID 135364184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).