6-[[1-(2-aminoethyl)azetidin-3-yl]oxymethyl]-9-(aminomethyl)-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone

C39H72N8O7 — CID 175833815

About 6-[[1-(2-aminoethyl)azetidin-3-yl]oxymethyl]-9-(aminomethyl)-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone

6-[[1-(2-aminoethyl)azetidin-3-yl]oxymethyl]-9-(aminomethyl)-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone (PubChem CID 175833815) has the molecular formula C39H72N8O7 and a molecular weight of 765.05 g/mol. Its IUPAC name is 6-[[1-(2-aminoethyl)azetidin-3-yl]oxymethyl]-9-(aminomethyl)-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone.

Molecular Properties

• Compound Name: 6-[[1-(2-aminoethyl)azetidin-3-yl]oxymethyl]-9-(aminomethyl)-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone
• PubChem CID: 175833815
• Molecular Formula: C39H72N8O7
• Molecular Weight: 765.05 g/mol
• Exact Mass: 764.55
• IUPAC Name: 6-[[1-(2-aminoethyl)azetidin-3-yl]oxymethyl]-9-(aminomethyl)-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone
• SMILES: CCCCCCC1OCC(C)NC(=O)C(COC2CN(CCN)C2)NC(=O)C(CN)NC(=O)C(C2CCCCCC2)NC(=O)C(CCC)N(C)C(=O)C1C
• InChI: InChI=1S/C39H72N8O7/c1-6-8-9-14-18-33-27(4)39(52)46(5)32(15-7-2)37(50)45-34(28-16-12-10-11-13-17-28)38(51)43-30(21-41)35(48)44-31(36(49)42-26(3)24-54-33)25-53-29-22-47(23-29)20-19-40/h26-34H,6-25,40-41H2,1-5H3,(H,42,49)(H,43,51)(H,44,48)(H,45,50)
• InChIKey: WSWJZGOEIZEACE-UHFFFAOYSA-N
• XLogP: 1.17
• TPSA: 210.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.05
LogP ≤ 5	1.17
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-[[1-(2-aminoethyl)azetidin-3-yl]oxymethyl]-9-(aminomethyl)-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone?

The IUPAC name of 6-[[1-(2-aminoethyl)azetidin-3-yl]oxymethyl]-9-(aminomethyl)-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone (CID 175833815) is 6-[[1-(2-aminoethyl)azetidin-3-yl]oxymethyl]-9-(aminomethyl)-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone.

What is the SMILES notation for 6-[[1-(2-aminoethyl)azetidin-3-yl]oxymethyl]-9-(aminomethyl)-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone?

The canonical SMILES for 6-[[1-(2-aminoethyl)azetidin-3-yl]oxymethyl]-9-(aminomethyl)-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone is CCCCCCC1OCC(C)NC(=O)C(COC2CN(CCN)C2)NC(=O)C(CN)NC(=O)C(C2CCCCCC2)NC(=O)C(CCC)N(C)C(=O)C1C.

What is the InChIKey of 6-[[1-(2-aminoethyl)azetidin-3-yl]oxymethyl]-9-(aminomethyl)-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone?

The InChIKey is WSWJZGOEIZEACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H72N8O7/c1-6-8-9-14-18-33-27(4)39(52)46(5)32(15-7-2)37(50)45-34(28-16-12-10-11-13-17-28)38(51)43-30(21-41)35(48)44-31(36(49)42-26(3)24-54-33)25-53-29-22-47(23-29)20-19-40/h26-34H,6-25,40-41H2,1-5H3,(H,42,49)(H,43,51)(H,44,48)(H,45,50).

What are the key properties of 6-[[1-(2-aminoethyl)azetidin-3-yl]oxymethyl]-9-(aminomethyl)-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone?

6-[[1-(2-aminoethyl)azetidin-3-yl]oxymethyl]-9-(aminomethyl)-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone has a molecular weight of 765.05 g/mol, XLogP of 1.17, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-(2-aminoethyl)azetidin-3-yl]oxymethyl]-9-(aminomethyl)-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone is sourced from PubChem (CID 175833815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).