3-[6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C45H62N4O2P+ — CID 76691157

About 3-[6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 76691157) has the molecular formula C45H62N4O2P+ and a molecular weight of 721.99 g/mol. Its IUPAC name is 3-[6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• PubChem CID: 76691157
• Molecular Formula: C45H62N4O2P+
• Molecular Weight: 721.99 g/mol
• Exact Mass: 721.46
• IUPAC Name: 3-[6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• SMILES: CC(C)N(C(C)C)P(OCCC#N)OCCCCCCC1(C)C(=CC=CC=CC2=[N+]3CCCc4cccc(c43)C2(C)C)N2CCCc3cccc1c32
• InChI: InChI=1S/C45H62N4O2P/c1-34(2)49(35(3)4)52(51-33-19-29-46)50-32-14-9-8-13-28-45(7)39-25-16-21-37-23-18-31-48(43(37)39)41(45)27-12-10-11-26-40-44(5,6)38-24-15-20-36-22-17-30-47(40)42(36)38/h10-12,15-16,20-21,24-27,34-35H,8-9,13-14,17-19,22-23,28,30-33H2,1-7H3/q+1
• InChIKey: MMRSJSIYHPIKMH-UHFFFAOYSA-N
• XLogP: 10.97
• TPSA: 51.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.99
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 3-[6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The IUPAC name of 3-[6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 76691157) is 3-[6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

What is the SMILES notation for 3-[6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The canonical SMILES for 3-[6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is CC(C)N(C(C)C)P(OCCC#N)OCCCCCCC1(C)C(=CC=CC=CC2=[N+]3CCCc4cccc(c43)C2(C)C)N2CCCc3cccc1c32.

What is the InChIKey of 3-[6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The InChIKey is MMRSJSIYHPIKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H62N4O2P/c1-34(2)49(35(3)4)52(51-33-19-29-46)50-32-14-9-8-13-28-45(7)39-25-16-21-37-23-18-31-48(43(37)39)41(45)27-12-10-11-26-40-44(5,6)38-24-15-20-36-22-17-30-47(40)42(36)38/h10-12,15-16,20-21,24-27,34-35H,8-9,13-14,17-19,22-23,28,30-33H2,1-7H3/q+1.

What are the key properties of 3-[6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

3-[6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 721.99 g/mol, XLogP of 10.97, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 76691157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).