azane;[(2R)-3-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate;chloride

C73H122ClN4O9P — CID 169450715

About azane;[(2R)-3-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate;chloride

azane;[(2R)-3-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate;chloride (PubChem CID 169450715) has the molecular formula C73H122ClN4O9P and a molecular weight of 1266.22 g/mol. Its IUPAC name is azane;[(2R)-3-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate;chloride.

Molecular Properties

• Compound Name: azane;[(2R)-3-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate;chloride
• PubChem CID: 169450715
• Molecular Formula: C73H122ClN4O9P
• Molecular Weight: 1266.22 g/mol
• Exact Mass: 1264.86
• IUPAC Name: azane;[(2R)-3-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate;chloride
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21)OC(=O)CCCCCCCCCCCCCCCCC.N.[Cl-]
• InChI: InChI=1S/C73H118N3O9P.ClH.H3N/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41-55-70(78)82-60-62(85-71(79)56-42-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)61-84-86(80,81)83-59-57-74-69(77)54-40-37-47-58-76-66-51-46-44-49-64(66)73(5,6)68(76)53-39-36-38-52-67-72(3,4)63-48-43-45-50-65(63)75(67)7;;/h36,38-39,43-46,48-53,62H,8-35,37,40-42,47,54-61H2,1-7H3,(H-,74,77,80,81);1H;1H3/t62-;;/m1../s1
• InChIKey: XYCAQTYTIBTLMO-SZJLYNDTSA-N
• XLogP: 16.44
• TPSA: 178.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 51
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1266.22
LogP ≤ 5	16.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 azane;[(2R)-3-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate;chloride?

The IUPAC name of azane;[(2R)-3-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate;chloride (CID 169450715) is azane;[(2R)-3-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate;chloride.

What is the SMILES notation for azane;[(2R)-3-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate;chloride?

The canonical SMILES for azane;[(2R)-3-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate;chloride is CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21)OC(=O)CCCCCCCCCCCCCCCCC.N.[Cl-].

What is the InChIKey of azane;[(2R)-3-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate;chloride?

The InChIKey is XYCAQTYTIBTLMO-SZJLYNDTSA-N. The full InChI is InChI=1S/C73H118N3O9P.ClH.H3N/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41-55-70(78)82-60-62(85-71(79)56-42-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)61-84-86(80,81)83-59-57-74-69(77)54-40-37-47-58-76-66-51-46-44-49-64(66)73(5,6)68(76)53-39-36-38-52-67-72(3,4)63-48-43-45-50-65(63)75(67)7;;/h36,38-39,43-46,48-53,62H,8-35,37,40-42,47,54-61H2,1-7H3,(H-,74,77,80,81);1H;1H3/t62-;;/m1../s1.

What are the key properties of azane;[(2R)-3-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate;chloride?

azane;[(2R)-3-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate;chloride has a molecular weight of 1266.22 g/mol, XLogP of 16.44, 51 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for azane;[(2R)-3-[2-[6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate;chloride is sourced from PubChem (CID 169450715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).