1-(aminomethyl)-15,16-dibutyl-9-cyclohexyl-13,18-dimethyl-12-propyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone

C32H59N7O5 — CID 167319401

About 1-(aminomethyl)-15,16-dibutyl-9-cyclohexyl-13,18-dimethyl-12-propyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone

1-(aminomethyl)-15,16-dibutyl-9-cyclohexyl-13,18-dimethyl-12-propyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone (PubChem CID 167319401) has the molecular formula C32H59N7O5 and a molecular weight of 621.87 g/mol. Its IUPAC name is 1-(aminomethyl)-15,16-dibutyl-9-cyclohexyl-13,18-dimethyl-12-propyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone.

Molecular Properties

• Compound Name: 1-(aminomethyl)-15,16-dibutyl-9-cyclohexyl-13,18-dimethyl-12-propyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
• PubChem CID: 167319401
• Molecular Formula: C32H59N7O5
• Molecular Weight: 621.87 g/mol
• Exact Mass: 621.46
• IUPAC Name: 1-(aminomethyl)-15,16-dibutyl-9-cyclohexyl-13,18-dimethyl-12-propyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
• SMILES: CCCCC1C(=O)N(C)C(CCC)C(=O)NC(C2CCCCC2)C(=O)NCC(=O)NCC(=O)N(CN)C(C)CN1CCCC
• InChI: InChI=1S/C32H59N7O5/c1-6-9-17-26-32(44)37(5)25(14-8-3)30(42)36-29(24-15-12-11-13-16-24)31(43)35-19-27(40)34-20-28(41)39(22-33)23(4)21-38(26)18-10-7-2/h23-26,29H,6-22,33H2,1-5H3,(H,34,40)(H,35,43)(H,36,42)
• InChIKey: PCOKWKBZUCOBMJ-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 157.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.87
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-15,16-dibutyl-9-cyclohexyl-13,18-dimethyl-12-propyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone?

The IUPAC name of 1-(aminomethyl)-15,16-dibutyl-9-cyclohexyl-13,18-dimethyl-12-propyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone (CID 167319401) is 1-(aminomethyl)-15,16-dibutyl-9-cyclohexyl-13,18-dimethyl-12-propyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone.

What is the SMILES notation for 1-(aminomethyl)-15,16-dibutyl-9-cyclohexyl-13,18-dimethyl-12-propyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone?

The canonical SMILES for 1-(aminomethyl)-15,16-dibutyl-9-cyclohexyl-13,18-dimethyl-12-propyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone is CCCCC1C(=O)N(C)C(CCC)C(=O)NC(C2CCCCC2)C(=O)NCC(=O)NCC(=O)N(CN)C(C)CN1CCCC.

What is the InChIKey of 1-(aminomethyl)-15,16-dibutyl-9-cyclohexyl-13,18-dimethyl-12-propyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone?

The InChIKey is PCOKWKBZUCOBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H59N7O5/c1-6-9-17-26-32(44)37(5)25(14-8-3)30(42)36-29(24-15-12-11-13-16-24)31(43)35-19-27(40)34-20-28(41)39(22-33)23(4)21-38(26)18-10-7-2/h23-26,29H,6-22,33H2,1-5H3,(H,34,40)(H,35,43)(H,36,42).

What are the key properties of 1-(aminomethyl)-15,16-dibutyl-9-cyclohexyl-13,18-dimethyl-12-propyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone?

1-(aminomethyl)-15,16-dibutyl-9-cyclohexyl-13,18-dimethyl-12-propyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone has a molecular weight of 621.87 g/mol, XLogP of 1.72, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(aminomethyl)-15,16-dibutyl-9-cyclohexyl-13,18-dimethyl-12-propyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 167319401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).