3-[6-[10-[(1E,3E,5E)-5-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azoniatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile chloride

C45H62ClN4O2P — CID 87244514

IUPAC3-[6-[10-[(1E,3E,5E)-5-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azoniatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile chloride
SMILESCC(C)N(C(C)C)P(OCCC#N)OCCCCCCC1(C)C(/C=C/C=C/C=C2/N3CCCc4cccc(c43)C2(C)C)=C[NH+]2CCc3cccc1c32.[Cl-]
InChIInChI=1S/C45H61N4O2P.ClH/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;/h10-12,15-16,19-20,22-25,33-35H,8-9,13-14,17-18,21,26-27,29-32H2,1-7H3;1H/b12-10+,22-11+,41-25+;
InChIKeyWTEPBYOHIASRGJ-GZAVNLJVSA-N
MW757.44 g/mol
LogP6.90
Rot. Bonds17

About 3-[6-[10-[(1E,3E,5E)-5-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azoniatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile chloride

3-[6-[10-[(1E,3E,5E)-5-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azoniatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile chloride (PubChem CID 87244514) has the molecular formula C45H62ClN4O2P and a molecular weight of 757.44 g/mol. Its IUPAC name is 3-[6-[10-[(1E,3E,5E)-5-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azoniatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile chloride.

Molecular Properties

Compound Name3-[6-[10-[(1E,3E,5E)-5-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azoniatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile chloride
PubChem CID87244514
Molecular FormulaC45H62ClN4O2P
Molecular Weight757.44 g/mol
Exact Mass756.43
IUPAC Name3-[6-[10-[(1E,3E,5E)-5-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azoniatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile chloride
SMILESCC(C)N(C(C)C)P(OCCC#N)OCCCCCCC1(C)C(/C=C/C=C/C=C2/N3CCCc4cccc(c43)C2(C)C)=C[NH+]2CCc3cccc1c32.[Cl-]
InChIInChI=1S/C45H61N4O2P.ClH/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;/h10-12,15-16,19-20,22-25,33-35H,8-9,13-14,17-18,21,26-27,29-32H2,1-7H3;1H/b12-10+,22-11+,41-25+;
InChIKeyWTEPBYOHIASRGJ-GZAVNLJVSA-N
XLogP6.90
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.44
LogP ≤ 56.90
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[10-[(1E,3E,5E)-5-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azoniatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile chloride?
The IUPAC name of 3-[6-[10-[(1E,3E,5E)-5-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azoniatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile chloride (CID 87244514) is 3-[6-[10-[(1E,3E,5E)-5-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azoniatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile chloride.
What is the SMILES notation for 3-[6-[10-[(1E,3E,5E)-5-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azoniatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile chloride?
The canonical SMILES for 3-[6-[10-[(1E,3E,5E)-5-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azoniatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile chloride is CC(C)N(C(C)C)P(OCCC#N)OCCCCCCC1(C)C(/C=C/C=C/C=C2/N3CCCc4cccc(c43)C2(C)C)=C[NH+]2CCc3cccc1c32.[Cl-].
What is the InChIKey of 3-[6-[10-[(1E,3E,5E)-5-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azoniatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile chloride?
The InChIKey is WTEPBYOHIASRGJ-GZAVNLJVSA-N. The full InChI is InChI=1S/C45H61N4O2P.ClH/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;/h10-12,15-16,19-20,22-25,33-35H,8-9,13-14,17-18,21,26-27,29-32H2,1-7H3;1H/b12-10+,22-11+,41-25+;.
What are the key properties of 3-[6-[10-[(1E,3E,5E)-5-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azoniatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile chloride?
3-[6-[10-[(1E,3E,5E)-5-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azoniatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile chloride has a molecular weight of 757.44 g/mol, XLogP of 6.90, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[10-[(1E,3E,5E)-5-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azoniatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile chloride is sourced from PubChem (CID 87244514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).