3-[6-[(2E)-2-[(2E,4E)-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 58165764

IUPAC3-[6-[(2E)-2-[(2E,4E)-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
SMILESCC(C)N(C(C)C)P(OCCC#N)OCCCCCCC1(C)/C(=C\C=C\C=C\C2=[N+]3CCCc4cccc(c43)C2(C)C)N2CCCc3cccc1c32
InChIInChI=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
InChIKeyMMRSJSIYHPIKMH-UHFFFAOYSA-N
MW721.99 g/mol
LogP10.97
Rot. Bonds17

About 3-[6-[(2E)-2-[(2E,4E)-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-[(2E)-2-[(2E,4E)-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 58165764) has the molecular formula C45H62N4O2P+ and a molecular weight of 721.99 g/mol. Its IUPAC name is 3-[6-[(2E)-2-[(2E,4E)-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 Name3-[6-[(2E)-2-[(2E,4E)-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 CID58165764
Molecular FormulaC45H62N4O2P+
Molecular Weight721.99 g/mol
Exact Mass721.46
IUPAC Name3-[6-[(2E)-2-[(2E,4E)-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
SMILESCC(C)N(C(C)C)P(OCCC#N)OCCCCCCC1(C)/C(=C\C=C\C=C\C2=[N+]3CCCc4cccc(c43)C2(C)C)N2CCCc3cccc1c32
InChIInChI=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
InChIKeyMMRSJSIYHPIKMH-UHFFFAOYSA-N
XLogP10.97
TPSA51.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.99
LogP ≤ 510.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze 3-[6-[(2E)-2-[(2E,4E)-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2E)-2-[(2E,4E)-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-[(2E)-2-[(2E,4E)-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 58165764) is 3-[6-[(2E)-2-[(2E,4E)-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-[(2E)-2-[(2E,4E)-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-[(2E)-2-[(2E,4E)-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(=C\C=C\C=C\C2=[N+]3CCCc4cccc(c43)C2(C)C)N2CCCc3cccc1c32.
What is the InChIKey of 3-[6-[(2E)-2-[(2E,4E)-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-[(2E)-2-[(2E,4E)-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-[(2E)-2-[(2E,4E)-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-[(2E)-2-[(2E,4E)-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 58165764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).