3-[6-[10-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1(12),5,7-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C45H62N4O2P+ — CID 123220342

IUPAC3-[6-[10-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1(12),5,7-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCC(C)N(C(C)C)P(OCCC#N)OCCCCCCC1(C)C(C=CC=CC=C2[N+]3=C4C(=CC=CC4C2(C)C)CCC3)=CN2CCc3cccc1c32
InChIInChI=1S/C45H62N4O2P/c1-34(2)49(35(3)4)52(51-32-18-28-46)50-31-14-9-8-13-27-45(7)38(33-47-30-26-37-20-16-24-40(45)42(37)47)22-11-10-12-25-41-44(5,6)39-23-15-19-36-21-17-29-48(41)43(36)39/h10-12,15-16,19-20,22-25,33-35,39H,8-9,13-14,17-18,21,26-27,29-32H2,1-7H3/q+1
InChIKeyJUPSWUYUPHXYJF-UHFFFAOYSA-N
MW721.99 g/mol
LogP10.84
Rot. Bonds17

About 3-[6-[10-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1(12),5,7-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[6-[10-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1(12),5,7-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 123220342) has the molecular formula C45H62N4O2P+ and a molecular weight of 721.99 g/mol. Its IUPAC name is 3-[6-[10-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1(12),5,7-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[6-[10-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1(12),5,7-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
PubChem CID123220342
Molecular FormulaC45H62N4O2P+
Molecular Weight721.99 g/mol
Exact Mass721.46
IUPAC Name3-[6-[10-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1(12),5,7-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCC(C)N(C(C)C)P(OCCC#N)OCCCCCCC1(C)C(C=CC=CC=C2[N+]3=C4C(=CC=CC4C2(C)C)CCC3)=CN2CCc3cccc1c32
InChIInChI=1S/C45H62N4O2P/c1-34(2)49(35(3)4)52(51-32-18-28-46)50-31-14-9-8-13-27-45(7)38(33-47-30-26-37-20-16-24-40(45)42(37)47)22-11-10-12-25-41-44(5,6)39-23-15-19-36-21-17-29-48(41)43(36)39/h10-12,15-16,19-20,22-25,33-35,39H,8-9,13-14,17-18,21,26-27,29-32H2,1-7H3/q+1
InChIKeyJUPSWUYUPHXYJF-UHFFFAOYSA-N
XLogP10.84
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 ≤ 510.84
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[10-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1(12),5,7-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The IUPAC name of 3-[6-[10-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1(12),5,7-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 123220342) is 3-[6-[10-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1(12),5,7-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[6-[10-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1(12),5,7-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[6-[10-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1(12),5,7-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is CC(C)N(C(C)C)P(OCCC#N)OCCCCCCC1(C)C(C=CC=CC=C2[N+]3=C4C(=CC=CC4C2(C)C)CCC3)=CN2CCc3cccc1c32.
What is the InChIKey of 3-[6-[10-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1(12),5,7-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The InChIKey is JUPSWUYUPHXYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H62N4O2P/c1-34(2)49(35(3)4)52(51-32-18-28-46)50-31-14-9-8-13-27-45(7)38(33-47-30-26-37-20-16-24-40(45)42(37)47)22-11-10-12-25-41-44(5,6)39-23-15-19-36-21-17-29-48(41)43(36)39/h10-12,15-16,19-20,22-25,33-35,39H,8-9,13-14,17-18,21,26-27,29-32H2,1-7H3/q+1.
What are the key properties of 3-[6-[10-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1(12),5,7-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
3-[6-[10-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1(12),5,7-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 721.99 g/mol, XLogP of 10.84, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[10-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1(12),5,7-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 123220342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).