3-benzyl-12-(5-iminohexyl)-1,6-dimethyl-16-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11,15-pentone;sulfur trioxide

C29H44N6O8S — CID 158265715

About 3-benzyl-12-(5-iminohexyl)-1,6-dimethyl-16-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11,15-pentone;sulfur trioxide

3-benzyl-12-(5-iminohexyl)-1,6-dimethyl-16-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11,15-pentone;sulfur trioxide (PubChem CID 158265715) has the molecular formula C29H44N6O8S and a molecular weight of 636.77 g/mol. Its IUPAC name is 3-benzyl-12-(5-iminohexyl)-1,6-dimethyl-16-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11,15-pentone;sulfur trioxide.

Molecular Properties

• Compound Name: 3-benzyl-12-(5-iminohexyl)-1,6-dimethyl-16-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11,15-pentone;sulfur trioxide
• PubChem CID: 158265715
• Molecular Formula: C29H44N6O8S
• Molecular Weight: 636.77 g/mol
• Exact Mass: 636.29
• IUPAC Name: 3-benzyl-12-(5-iminohexyl)-1,6-dimethyl-16-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11,15-pentone;sulfur trioxide
• SMILES: O=S(=O)=O.[H]/N=C(\C)CCCCC1NCC(=O)C(C(C)C)N(C)C(=O)C(Cc2ccccc2)NC(=O)C(C)NC(=O)CNC1=O
• InChI: InChI=1S/C29H44N6O5.O3S/c1-18(2)26-24(36)16-31-22(14-10-9-11-19(3)30)28(39)32-17-25(37)33-20(4)27(38)34-23(29(40)35(26)5)15-21-12-7-6-8-13-21;1-4(2)3/h6-8,12-13,18,20,22-23,26,30-31H,9-11,14-17H2,1-5H3,(H,32,39)(H,33,37)(H,34,38);/b30-19+
• InChIKey: GIKKCMYKLNYUER-QUIZVCAPSA-N
• XLogP: -0.05
• TPSA: 211.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.77
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-12-(5-iminohexyl)-1,6-dimethyl-16-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11,15-pentone;sulfur trioxide?

The IUPAC name of 3-benzyl-12-(5-iminohexyl)-1,6-dimethyl-16-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11,15-pentone;sulfur trioxide (CID 158265715) is 3-benzyl-12-(5-iminohexyl)-1,6-dimethyl-16-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11,15-pentone;sulfur trioxide.

What is the SMILES notation for 3-benzyl-12-(5-iminohexyl)-1,6-dimethyl-16-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11,15-pentone;sulfur trioxide?

The canonical SMILES for 3-benzyl-12-(5-iminohexyl)-1,6-dimethyl-16-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11,15-pentone;sulfur trioxide is O=S(=O)=O.[H]/N=C(\C)CCCCC1NCC(=O)C(C(C)C)N(C)C(=O)C(Cc2ccccc2)NC(=O)C(C)NC(=O)CNC1=O.

What is the InChIKey of 3-benzyl-12-(5-iminohexyl)-1,6-dimethyl-16-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11,15-pentone;sulfur trioxide?

The InChIKey is GIKKCMYKLNYUER-QUIZVCAPSA-N. The full InChI is InChI=1S/C29H44N6O5.O3S/c1-18(2)26-24(36)16-31-22(14-10-9-11-19(3)30)28(39)32-17-25(37)33-20(4)27(38)34-23(29(40)35(26)5)15-21-12-7-6-8-13-21;1-4(2)3/h6-8,12-13,18,20,22-23,26,30-31H,9-11,14-17H2,1-5H3,(H,32,39)(H,33,37)(H,34,38);/b30-19+;.

What are the key properties of 3-benzyl-12-(5-iminohexyl)-1,6-dimethyl-16-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11,15-pentone;sulfur trioxide?

3-benzyl-12-(5-iminohexyl)-1,6-dimethyl-16-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11,15-pentone;sulfur trioxide has a molecular weight of 636.77 g/mol, XLogP of -0.05, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-12-(5-iminohexyl)-1,6-dimethyl-16-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11,15-pentone;sulfur trioxide is sourced from PubChem (CID 158265715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).