[1-[2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-octadec-9-enoyloxypropan-2-ylidene]-octadec-9-enoyloxidanium

C61H103NO9P+ — CID 123659492

About [1-[2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-octadec-9-enoyloxypropan-2-ylidene]-octadec-9-enoyloxidanium

[1-[2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-octadec-9-enoyloxypropan-2-ylidene]-octadec-9-enoyloxidanium (PubChem CID 123659492) has the molecular formula C61H103NO9P+ and a molecular weight of 1025.47 g/mol. Its IUPAC name is [1-[2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-octadec-9-enoyloxypropan-2-ylidene]-octadec-9-enoyloxidanium.

Molecular Properties

• Compound Name: [1-[2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-octadec-9-enoyloxypropan-2-ylidene]-octadec-9-enoyloxidanium
• PubChem CID: 123659492
• Molecular Formula: C61H103NO9P+
• Molecular Weight: 1025.47 g/mol
• Exact Mass: 1024.74
• IUPAC Name: [1-[2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-octadec-9-enoyloxypropan-2-ylidene]-octadec-9-enoyloxidanium
• SMILES: CCCCCCCCC=CCCCCCCCC(=O)OC/C(COP(=O)(O)OCCNC(=O)C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=[O+]\C(=O)CCCCCCCC=CCCCCCCCC
• InChI: InChI=1S/C61H102NO9P/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43-59(64)68-51-56(71-60(65)44-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)52-70-72(66,67)69-49-48-62-58(63)50-54(4)41-38-40-53(3)45-46-57-55(5)42-39-47-61(57,6)7/h22-25,38,40-41,45-46,50H,8-21,26-37,39,42-44,47-49,51-52H2,1-7H3,(H-,62,63,66,67)/p+1
• InChIKey: MYDCYMYNVDIRDR-UHFFFAOYSA-O
• XLogP: 17.02
• TPSA: 139.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 44
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1025.47
LogP ≤ 5	17.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-octadec-9-enoyloxypropan-2-ylidene]-octadec-9-enoyloxidanium?

The IUPAC name of [1-[2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-octadec-9-enoyloxypropan-2-ylidene]-octadec-9-enoyloxidanium (CID 123659492) is [1-[2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-octadec-9-enoyloxypropan-2-ylidene]-octadec-9-enoyloxidanium.

What is the SMILES notation for [1-[2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-octadec-9-enoyloxypropan-2-ylidene]-octadec-9-enoyloxidanium?

The canonical SMILES for [1-[2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-octadec-9-enoyloxypropan-2-ylidene]-octadec-9-enoyloxidanium is CCCCCCCCC=CCCCCCCCC(=O)OC/C(COP(=O)(O)OCCNC(=O)C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=[O+]\C(=O)CCCCCCCC=CCCCCCCCC.

What is the InChIKey of [1-[2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-octadec-9-enoyloxypropan-2-ylidene]-octadec-9-enoyloxidanium?

The InChIKey is MYDCYMYNVDIRDR-UHFFFAOYSA-O. The full InChI is InChI=1S/C61H102NO9P/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43-59(64)68-51-56(71-60(65)44-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)52-70-72(66,67)69-49-48-62-58(63)50-54(4)41-38-40-53(3)45-46-57-55(5)42-39-47-61(57,6)7/h22-25,38,40-41,45-46,50H,8-21,26-37,39,42-44,47-49,51-52H2,1-7H3,(H-,62,63,66,67)/p+1.

What are the key properties of [1-[2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-octadec-9-enoyloxypropan-2-ylidene]-octadec-9-enoyloxidanium?

[1-[2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-octadec-9-enoyloxypropan-2-ylidene]-octadec-9-enoyloxidanium has a molecular weight of 1025.47 g/mol, XLogP of 17.02, 44 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-octadec-9-enoyloxypropan-2-ylidene]-octadec-9-enoyloxidanium is sourced from PubChem (CID 123659492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).