octadecyl 3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate

C30H56N4O7 — CID 23380458

About octadecyl 3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate

octadecyl 3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 23380458) has the molecular formula C30H56N4O7 and a molecular weight of 584.80 g/mol. Its IUPAC name is octadecyl 3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

• Compound Name: octadecyl 3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate
• PubChem CID: 23380458
• Molecular Formula: C30H56N4O7
• Molecular Weight: 584.80 g/mol
• Exact Mass: 584.41
• IUPAC Name: octadecyl 3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate
• SMILES: CCCCCCCCCCCCCCCCCCOC(=O)C1=CC(N=C(N)N)C(NC(C)=O)C(C(O)C(O)CO)O1
• InChI: InChI=1S/C30H56N4O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-40-29(39)25-20-23(34-30(31)32)26(33-22(2)36)28(41-25)27(38)24(37)21-35/h20,23-24,26-28,35,37-38H,3-19,21H2,1-2H3,(H,33,36)(H4,31,32,34)
• InChIKey: WMWQXFSITHQIFI-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 189.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.80
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	6
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 octadecyl 3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate?

The IUPAC name of octadecyl 3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate (CID 23380458) is octadecyl 3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate.

What is the SMILES notation for octadecyl 3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate?

The canonical SMILES for octadecyl 3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate is CCCCCCCCCCCCCCCCCCOC(=O)C1=CC(N=C(N)N)C(NC(C)=O)C(C(O)C(O)CO)O1.

What is the InChIKey of octadecyl 3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate?

The InChIKey is WMWQXFSITHQIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56N4O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-40-29(39)25-20-23(34-30(31)32)26(33-22(2)36)28(41-25)27(38)24(37)21-35/h20,23-24,26-28,35,37-38H,3-19,21H2,1-2H3,(H,33,36)(H4,31,32,34).

What are the key properties of octadecyl 3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate?

octadecyl 3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 584.80 g/mol, XLogP of 2.93, 23 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for octadecyl 3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 23380458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).