[(2R)-3-[2-[6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

C77H115N3O9P+ — CID 139428069

About [(2R)-3-[2-[6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

[(2R)-3-[2-[6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate (PubChem CID 139428069) has the molecular formula C77H115N3O9P+ and a molecular weight of 1257.75 g/mol. Its IUPAC name is [(2R)-3-[2-[6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-[6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
• PubChem CID: 139428069
• Molecular Formula: C77H115N3O9P+
• Molecular Weight: 1257.75 g/mol
• Exact Mass: 1256.84
• IUPAC Name: [(2R)-3-[2-[6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C77H114N3O9P/c1-8-10-12-14-16-18-20-22-24-26-28-30-37-51-72(82)86-60-64(89-73(83)52-38-31-29-27-25-23-21-19-17-15-13-11-9-2)61-88-90(84,85)87-59-57-78-71(81)50-36-33-43-58-80-68-56-54-63-45-40-42-47-66(63)75(68)77(5,6)70(80)49-35-32-34-48-69-76(3,4)74-65-46-41-39-44-62(65)53-55-67(74)79(69)7/h32,34-35,39-42,44-49,53-56,64H,8-31,33,36-38,43,50-52,57-61H2,1-7H3,(H-,78,81,84,85)/p+1/t64-/m1/s1
• InChIKey: XEKTWHNYUMUUNB-YBWOAVOSSA-O
• XLogP: 20.02
• TPSA: 143.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 47
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1257.75
LogP ≤ 5	20.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2-[6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?

The IUPAC name of [(2R)-3-[2-[6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate (CID 139428069) is [(2R)-3-[2-[6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate.

What is the SMILES notation for [(2R)-3-[2-[6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?

The canonical SMILES for [(2R)-3-[2-[6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-3-[2-[6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?

The InChIKey is XEKTWHNYUMUUNB-YBWOAVOSSA-O. The full InChI is InChI=1S/C77H114N3O9P/c1-8-10-12-14-16-18-20-22-24-26-28-30-37-51-72(82)86-60-64(89-73(83)52-38-31-29-27-25-23-21-19-17-15-13-11-9-2)61-88-90(84,85)87-59-57-78-71(81)50-36-33-43-58-80-68-56-54-63-45-40-42-47-66(63)75(68)77(5,6)70(80)49-35-32-34-48-69-76(3,4)74-65-46-41-39-44-62(65)53-55-67(74)79(69)7/h32,34-35,39-42,44-49,53-56,64H,8-31,33,36-38,43,50-52,57-61H2,1-7H3,(H-,78,81,84,85)/p+1/t64-/m1/s1.

What are the key properties of [(2R)-3-[2-[6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?

[(2R)-3-[2-[6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate has a molecular weight of 1257.75 g/mol, XLogP of 20.02, 47 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[2-[6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 139428069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).