6-(aminomethyl)-3-(3-aminopropoxymethyl)-9-cyclohexyl-16-hexyl-15-(2-methoxyethyl)-13-methyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone

C37H70N8O7 — CID 155693434

About 6-(aminomethyl)-3-(3-aminopropoxymethyl)-9-cyclohexyl-16-hexyl-15-(2-methoxyethyl)-13-methyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone

6-(aminomethyl)-3-(3-aminopropoxymethyl)-9-cyclohexyl-16-hexyl-15-(2-methoxyethyl)-13-methyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone (PubChem CID 155693434) has the molecular formula C37H70N8O7 and a molecular weight of 739.02 g/mol. Its IUPAC name is 6-(aminomethyl)-3-(3-aminopropoxymethyl)-9-cyclohexyl-16-hexyl-15-(2-methoxyethyl)-13-methyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone.

Molecular Properties

• Compound Name: 6-(aminomethyl)-3-(3-aminopropoxymethyl)-9-cyclohexyl-16-hexyl-15-(2-methoxyethyl)-13-methyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
• PubChem CID: 155693434
• Molecular Formula: C37H70N8O7
• Molecular Weight: 739.02 g/mol
• Exact Mass: 738.54
• IUPAC Name: 6-(aminomethyl)-3-(3-aminopropoxymethyl)-9-cyclohexyl-16-hexyl-15-(2-methoxyethyl)-13-methyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
• SMILES: CCCCCCN1CCNC(=O)C(COCCCN)NC(=O)C(CN)NC(=O)C(C2CCCCC2)NC(=O)C(CC(C)C)N(C)C(=O)C1CCOC
• InChI: InChI=1S/C37H70N8O7/c1-6-7-8-12-19-45-20-18-40-33(46)29(25-52-21-13-17-38)42-34(47)28(24-39)41-36(49)32(27-14-10-9-11-15-27)43-35(48)31(23-26(2)3)44(4)37(50)30(45)16-22-51-5/h26-32H,6-25,38-39H2,1-5H3,(H,40,46)(H,41,49)(H,42,47)(H,43,48)
• InChIKey: KGGDONLCMADZSF-UHFFFAOYSA-N
• XLogP: 0.64
• TPSA: 210.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.02
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-3-(3-aminopropoxymethyl)-9-cyclohexyl-16-hexyl-15-(2-methoxyethyl)-13-methyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone?

The IUPAC name of 6-(aminomethyl)-3-(3-aminopropoxymethyl)-9-cyclohexyl-16-hexyl-15-(2-methoxyethyl)-13-methyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone (CID 155693434) is 6-(aminomethyl)-3-(3-aminopropoxymethyl)-9-cyclohexyl-16-hexyl-15-(2-methoxyethyl)-13-methyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone.

What is the SMILES notation for 6-(aminomethyl)-3-(3-aminopropoxymethyl)-9-cyclohexyl-16-hexyl-15-(2-methoxyethyl)-13-methyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone?

The canonical SMILES for 6-(aminomethyl)-3-(3-aminopropoxymethyl)-9-cyclohexyl-16-hexyl-15-(2-methoxyethyl)-13-methyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone is CCCCCCN1CCNC(=O)C(COCCCN)NC(=O)C(CN)NC(=O)C(C2CCCCC2)NC(=O)C(CC(C)C)N(C)C(=O)C1CCOC.

What is the InChIKey of 6-(aminomethyl)-3-(3-aminopropoxymethyl)-9-cyclohexyl-16-hexyl-15-(2-methoxyethyl)-13-methyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone?

The InChIKey is KGGDONLCMADZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H70N8O7/c1-6-7-8-12-19-45-20-18-40-33(46)29(25-52-21-13-17-38)42-34(47)28(24-39)41-36(49)32(27-14-10-9-11-15-27)43-35(48)31(23-26(2)3)44(4)37(50)30(45)16-22-51-5/h26-32H,6-25,38-39H2,1-5H3,(H,40,46)(H,41,49)(H,42,47)(H,43,48).

What are the key properties of 6-(aminomethyl)-3-(3-aminopropoxymethyl)-9-cyclohexyl-16-hexyl-15-(2-methoxyethyl)-13-methyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone?

6-(aminomethyl)-3-(3-aminopropoxymethyl)-9-cyclohexyl-16-hexyl-15-(2-methoxyethyl)-13-methyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone has a molecular weight of 739.02 g/mol, XLogP of 0.64, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(aminomethyl)-3-(3-aminopropoxymethyl)-9-cyclohexyl-16-hexyl-15-(2-methoxyethyl)-13-methyl-12-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 155693434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).