9-(aminomethyl)-12-butan-2-yl-18,18-difluoro-19-hexyl-6-(1-hydroxyethyl)-16-methyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone

C31H54F2N6O8 — CID 138478901

About 9-(aminomethyl)-12-butan-2-yl-18,18-difluoro-19-hexyl-6-(1-hydroxyethyl)-16-methyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone

9-(aminomethyl)-12-butan-2-yl-18,18-difluoro-19-hexyl-6-(1-hydroxyethyl)-16-methyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (PubChem CID 138478901) has the molecular formula C31H54F2N6O8 and a molecular weight of 676.80 g/mol. Its IUPAC name is 9-(aminomethyl)-12-butan-2-yl-18,18-difluoro-19-hexyl-6-(1-hydroxyethyl)-16-methyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone.

Molecular Properties

• Compound Name: 9-(aminomethyl)-12-butan-2-yl-18,18-difluoro-19-hexyl-6-(1-hydroxyethyl)-16-methyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
• PubChem CID: 138478901
• Molecular Formula: C31H54F2N6O8
• Molecular Weight: 676.80 g/mol
• Exact Mass: 676.40
• IUPAC Name: 9-(aminomethyl)-12-butan-2-yl-18,18-difluoro-19-hexyl-6-(1-hydroxyethyl)-16-methyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
• SMILES: CCCCCCC1OC(=O)CNC(=O)C(C(C)O)NC(=O)C(CN)NC(=O)C(C(C)CC)NC(=O)C(CC(C)C)N(C)C(=O)C1(F)F
• InChI: InChI=1S/C31H54F2N6O8/c1-8-10-11-12-13-22-31(32,33)30(46)39(7)21(14-17(3)4)27(43)37-24(18(5)9-2)29(45)36-20(15-34)26(42)38-25(19(6)40)28(44)35-16-23(41)47-22/h17-22,24-25,40H,8-16,34H2,1-7H3,(H,35,44)(H,36,45)(H,37,43)(H,38,42)
• InChIKey: UJLVJWGSPHUCCH-UHFFFAOYSA-N
• XLogP: 0.35
• TPSA: 209.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.80
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(aminomethyl)-12-butan-2-yl-18,18-difluoro-19-hexyl-6-(1-hydroxyethyl)-16-methyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?

The IUPAC name of 9-(aminomethyl)-12-butan-2-yl-18,18-difluoro-19-hexyl-6-(1-hydroxyethyl)-16-methyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (CID 138478901) is 9-(aminomethyl)-12-butan-2-yl-18,18-difluoro-19-hexyl-6-(1-hydroxyethyl)-16-methyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone.

What is the SMILES notation for 9-(aminomethyl)-12-butan-2-yl-18,18-difluoro-19-hexyl-6-(1-hydroxyethyl)-16-methyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?

The canonical SMILES for 9-(aminomethyl)-12-butan-2-yl-18,18-difluoro-19-hexyl-6-(1-hydroxyethyl)-16-methyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone is CCCCCCC1OC(=O)CNC(=O)C(C(C)O)NC(=O)C(CN)NC(=O)C(C(C)CC)NC(=O)C(CC(C)C)N(C)C(=O)C1(F)F.

What is the InChIKey of 9-(aminomethyl)-12-butan-2-yl-18,18-difluoro-19-hexyl-6-(1-hydroxyethyl)-16-methyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?

The InChIKey is UJLVJWGSPHUCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54F2N6O8/c1-8-10-11-12-13-22-31(32,33)30(46)39(7)21(14-17(3)4)27(43)37-24(18(5)9-2)29(45)36-20(15-34)26(42)38-25(19(6)40)28(44)35-16-23(41)47-22/h17-22,24-25,40H,8-16,34H2,1-7H3,(H,35,44)(H,36,45)(H,37,43)(H,38,42).

What are the key properties of 9-(aminomethyl)-12-butan-2-yl-18,18-difluoro-19-hexyl-6-(1-hydroxyethyl)-16-methyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?

9-(aminomethyl)-12-butan-2-yl-18,18-difluoro-19-hexyl-6-(1-hydroxyethyl)-16-methyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone has a molecular weight of 676.80 g/mol, XLogP of 0.35, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(aminomethyl)-12-butan-2-yl-18,18-difluoro-19-hexyl-6-(1-hydroxyethyl)-16-methyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 138478901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).