3-[[di(propan-2-yl)amino]-[3-[2-[5-[1-[3-[[4-(hydroxymethyl)phenyl]-diphenylmethoxy]propyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propoxy]phosphanyl]oxypropanenitrile chloride

C60H72ClN4O4P — CID 165018784

About 3-[[di(propan-2-yl)amino]-[3-[2-[5-[1-[3-[[4-(hydroxymethyl)phenyl]-diphenylmethoxy]propyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propoxy]phosphanyl]oxypropanenitrile chloride

3-[[di(propan-2-yl)amino]-[3-[2-[5-[1-[3-[[4-(hydroxymethyl)phenyl]-diphenylmethoxy]propyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propoxy]phosphanyl]oxypropanenitrile chloride (PubChem CID 165018784) has the molecular formula C60H72ClN4O4P and a molecular weight of 979.69 g/mol. Its IUPAC name is 3-[[di(propan-2-yl)amino]-[3-[2-[5-[1-[3-[[4-(hydroxymethyl)phenyl]-diphenylmethoxy]propyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propoxy]phosphanyl]oxypropanenitrile chloride.

Molecular Properties

• Compound Name: 3-[[di(propan-2-yl)amino]-[3-[2-[5-[1-[3-[[4-(hydroxymethyl)phenyl]-diphenylmethoxy]propyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propoxy]phosphanyl]oxypropanenitrile chloride
• PubChem CID: 165018784
• Molecular Formula: C60H72ClN4O4P
• Molecular Weight: 979.69 g/mol
• Exact Mass: 978.50
• IUPAC Name: 3-[[di(propan-2-yl)amino]-[3-[2-[5-[1-[3-[[4-(hydroxymethyl)phenyl]-diphenylmethoxy]propyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propoxy]phosphanyl]oxypropanenitrile chloride
• SMILES: CC(C)N(C(C)C)P(OCCC#N)OCCC[N+]1=C(C=CC=CC=C2N(CCCOC(c3ccccc3)(c3ccccc3)c3ccc(CO)cc3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[Cl-]
• InChI: InChI=1S/C60H72N4O4P.ClH/c1-46(2)64(47(3)4)69(67-43-22-39-61)68-44-24-41-63-55-32-21-19-30-53(55)59(7,8)57(63)34-17-11-16-33-56-58(5,6)52-29-18-20-31-54(52)62(56)40-23-42-66-60(49-25-12-9-13-26-49,50-27-14-10-15-28-50)51-37-35-48(45-65)36-38-51;/h9-21,25-38,46-47,65H,22-24,40-45H2,1-8H3;1H/q+1;/p-1
• InChIKey: AYXRLHMDTIKFEI-UHFFFAOYSA-M
• XLogP: 10.43
• TPSA: 81.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	979.69
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[di(propan-2-yl)amino]-[3-[2-[5-[1-[3-[[4-(hydroxymethyl)phenyl]-diphenylmethoxy]propyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propoxy]phosphanyl]oxypropanenitrile chloride?

The IUPAC name of 3-[[di(propan-2-yl)amino]-[3-[2-[5-[1-[3-[[4-(hydroxymethyl)phenyl]-diphenylmethoxy]propyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propoxy]phosphanyl]oxypropanenitrile chloride (CID 165018784) is 3-[[di(propan-2-yl)amino]-[3-[2-[5-[1-[3-[[4-(hydroxymethyl)phenyl]-diphenylmethoxy]propyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propoxy]phosphanyl]oxypropanenitrile chloride.

What is the SMILES notation for 3-[[di(propan-2-yl)amino]-[3-[2-[5-[1-[3-[[4-(hydroxymethyl)phenyl]-diphenylmethoxy]propyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propoxy]phosphanyl]oxypropanenitrile chloride?

The canonical SMILES for 3-[[di(propan-2-yl)amino]-[3-[2-[5-[1-[3-[[4-(hydroxymethyl)phenyl]-diphenylmethoxy]propyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propoxy]phosphanyl]oxypropanenitrile chloride is CC(C)N(C(C)C)P(OCCC#N)OCCC[N+]1=C(C=CC=CC=C2N(CCCOC(c3ccccc3)(c3ccccc3)c3ccc(CO)cc3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[Cl-].

What is the InChIKey of 3-[[di(propan-2-yl)amino]-[3-[2-[5-[1-[3-[[4-(hydroxymethyl)phenyl]-diphenylmethoxy]propyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propoxy]phosphanyl]oxypropanenitrile chloride?

The InChIKey is AYXRLHMDTIKFEI-UHFFFAOYSA-M. The full InChI is InChI=1S/C60H72N4O4P.ClH/c1-46(2)64(47(3)4)69(67-43-22-39-61)68-44-24-41-63-55-32-21-19-30-53(55)59(7,8)57(63)34-17-11-16-33-56-58(5,6)52-29-18-20-31-54(52)62(56)40-23-42-66-60(49-25-12-9-13-26-49,50-27-14-10-15-28-50)51-37-35-48(45-65)36-38-51;/h9-21,25-38,46-47,65H,22-24,40-45H2,1-8H3;1H/q+1;/p-1.

What are the key properties of 3-[[di(propan-2-yl)amino]-[3-[2-[5-[1-[3-[[4-(hydroxymethyl)phenyl]-diphenylmethoxy]propyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propoxy]phosphanyl]oxypropanenitrile chloride?

3-[[di(propan-2-yl)amino]-[3-[2-[5-[1-[3-[[4-(hydroxymethyl)phenyl]-diphenylmethoxy]propyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propoxy]phosphanyl]oxypropanenitrile chloride has a molecular weight of 979.69 g/mol, XLogP of 10.43, 23 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[di(propan-2-yl)amino]-[3-[2-[5-[1-[3-[[4-(hydroxymethyl)phenyl]-diphenylmethoxy]propyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propoxy]phosphanyl]oxypropanenitrile chloride is sourced from PubChem (CID 165018784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).