N-[4-[[(2Z)-2-[(2E,4E)-5-[5-[bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethyl-1-propylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-3,3-dimethylindol-5-yl]-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]oxybutyl]-2,2,2-trifluoroacetamide

C67H96F12N8O12P3+ — CID 59205803

About N-[4-[[(2Z)-2-[(2E,4E)-5-[5-[bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethyl-1-propylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-3,3-dimethylindol-5-yl]-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]oxybutyl]-2,2,2-trifluoroacetamide

N-[4-[[(2Z)-2-[(2E,4E)-5-[5-[bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethyl-1-propylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-3,3-dimethylindol-5-yl]-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]oxybutyl]-2,2,2-trifluoroacetamide (PubChem CID 59205803) has the molecular formula C67H96F12N8O12P3+ and a molecular weight of 1526.45 g/mol. Its IUPAC name is N-[4-[[(2Z)-2-[(2E,4E)-5-[5-[bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethyl-1-propylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-3,3-dimethylindol-5-yl]-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]oxybutyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[4-[[(2Z)-2-[(2E,4E)-5-[5-[bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethyl-1-propylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-3,3-dimethylindol-5-yl]-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]oxybutyl]-2,2,2-trifluoroacetamide
• PubChem CID: 59205803
• Molecular Formula: C67H96F12N8O12P3+
• Molecular Weight: 1526.45 g/mol
• Exact Mass: 1525.62
• IUPAC Name: N-[4-[[(2Z)-2-[(2E,4E)-5-[5-[bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethyl-1-propylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-3,3-dimethylindol-5-yl]-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]oxybutyl]-2,2,2-trifluoroacetamide
• SMILES: CCC[N+]1=C(/C=C/C=C/C=C2\N(CCCCCCOP(OCCC#N)N(C(C)C)C(C)C)c3ccc(P(=O)(OCCCCNC(=O)C(F)(F)F)OCCCCNC(=O)C(F)(F)F)cc3C2(C)C)C(C)(C)c2cc(P(=O)(OCCCCNC(=O)C(F)(F)F)OCCCCNC(=O)C(F)(F)F)ccc21
• InChI: InChI=1S/C67H95F12N8O12P3/c1-10-38-85-54-31-29-50(101(92,96-42-22-16-34-81-58(88)64(68,69)70)97-43-23-17-35-82-59(89)65(71,72)73)46-52(54)62(6,7)56(85)27-14-13-15-28-57-63(8,9)53-47-51(30-32-55(53)86(57)39-20-11-12-21-40-94-100(95-41-26-33-80)87(48(2)3)49(4)5)102(93,98-44-24-18-36-83-60(90)66(74,75)76)99-45-25-19-37-84-61(91)67(77,78)79/h13-15,27-32,46-49H,10-12,16-26,34-45H2,1-9H3,(H3-,81,82,83,84,88,89,90,91)/p+1
• InChIKey: NZPYOVFRQDYXGE-UHFFFAOYSA-O
• XLogP: 14.66
• TPSA: 239.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 45
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1526.45
LogP ≤ 5	14.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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 N-[4-[[(2Z)-2-[(2E,4E)-5-[5-[bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethyl-1-propylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-3,3-dimethylindol-5-yl]-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]oxybutyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[4-[[(2Z)-2-[(2E,4E)-5-[5-[bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethyl-1-propylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-3,3-dimethylindol-5-yl]-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]oxybutyl]-2,2,2-trifluoroacetamide (CID 59205803) is N-[4-[[(2Z)-2-[(2E,4E)-5-[5-[bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethyl-1-propylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-3,3-dimethylindol-5-yl]-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]oxybutyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[4-[[(2Z)-2-[(2E,4E)-5-[5-[bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethyl-1-propylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-3,3-dimethylindol-5-yl]-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]oxybutyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[4-[[(2Z)-2-[(2E,4E)-5-[5-[bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethyl-1-propylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-3,3-dimethylindol-5-yl]-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]oxybutyl]-2,2,2-trifluoroacetamide is CCC[N+]1=C(/C=C/C=C/C=C2\N(CCCCCCOP(OCCC#N)N(C(C)C)C(C)C)c3ccc(P(=O)(OCCCCNC(=O)C(F)(F)F)OCCCCNC(=O)C(F)(F)F)cc3C2(C)C)C(C)(C)c2cc(P(=O)(OCCCCNC(=O)C(F)(F)F)OCCCCNC(=O)C(F)(F)F)ccc21.

What is the InChIKey of N-[4-[[(2Z)-2-[(2E,4E)-5-[5-[bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethyl-1-propylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-3,3-dimethylindol-5-yl]-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]oxybutyl]-2,2,2-trifluoroacetamide?

The InChIKey is NZPYOVFRQDYXGE-UHFFFAOYSA-O. The full InChI is InChI=1S/C67H95F12N8O12P3/c1-10-38-85-54-31-29-50(101(92,96-42-22-16-34-81-58(88)64(68,69)70)97-43-23-17-35-82-59(89)65(71,72)73)46-52(54)62(6,7)56(85)27-14-13-15-28-57-63(8,9)53-47-51(30-32-55(53)86(57)39-20-11-12-21-40-94-100(95-41-26-33-80)87(48(2)3)49(4)5)102(93,98-44-24-18-36-83-60(90)66(74,75)76)99-45-25-19-37-84-61(91)67(77,78)79/h13-15,27-32,46-49H,10-12,16-26,34-45H2,1-9H3,(H3-,81,82,83,84,88,89,90,91)/p+1.

What are the key properties of N-[4-[[(2Z)-2-[(2E,4E)-5-[5-[bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethyl-1-propylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-3,3-dimethylindol-5-yl]-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]oxybutyl]-2,2,2-trifluoroacetamide?

N-[4-[[(2Z)-2-[(2E,4E)-5-[5-[bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethyl-1-propylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-3,3-dimethylindol-5-yl]-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]oxybutyl]-2,2,2-trifluoroacetamide has a molecular weight of 1526.45 g/mol, XLogP of 14.66, 45 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(2Z)-2-[(2E,4E)-5-[5-[bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethyl-1-propylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-3,3-dimethylindol-5-yl]-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]oxybutyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 59205803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).