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-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexan-1-ol

C36H44N2O — CID 87244678

IUPAC6-[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-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexan-1-ol
SMILESCC1(CCCCCCO)C(/C=C/C=C/C=C2/N3CCCc4cccc(c43)C2(C)C)=CN2CCc3cccc1c32
InChIInChI=1S/C36H44N2O/c1-35(2)30-18-11-14-27-16-13-23-38(34(27)30)32(35)20-8-6-7-17-29-26-37-24-21-28-15-12-19-31(33(28)37)36(29,3)22-9-4-5-10-25-39/h6-8,11-12,14-15,17-20,26,39H,4-5,9-10,13,16,21-25H2,1-3H3/b8-6+,17-7+,32-20+
InChIKeyGWXOQLGWYXXSLT-SEHVXPMTSA-N
MW520.76 g/mol
LogP7.89
Rot. Bonds9

About 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-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexan-1-ol

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-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexan-1-ol (PubChem CID 87244678) has the molecular formula C36H44N2O and a molecular weight of 520.76 g/mol. Its IUPAC name is 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-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexan-1-ol.

Molecular Properties

Compound Name6-[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-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexan-1-ol
PubChem CID87244678
Molecular FormulaC36H44N2O
Molecular Weight520.76 g/mol
Exact Mass520.35
IUPAC Name6-[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-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexan-1-ol
SMILESCC1(CCCCCCO)C(/C=C/C=C/C=C2/N3CCCc4cccc(c43)C2(C)C)=CN2CCc3cccc1c32
InChIInChI=1S/C36H44N2O/c1-35(2)30-18-11-14-27-16-13-23-38(34(27)30)32(35)20-8-6-7-17-29-26-37-24-21-28-15-12-19-31(33(28)37)36(29,3)22-9-4-5-10-25-39/h6-8,11-12,14-15,17-20,26,39H,4-5,9-10,13,16,21-25H2,1-3H3/b8-6+,17-7+,32-20+
InChIKeyGWXOQLGWYXXSLT-SEHVXPMTSA-N
XLogP7.89
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.76
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 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-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexan-1-ol?
The IUPAC name of 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-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexan-1-ol (CID 87244678) is 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-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexan-1-ol.
What is the SMILES notation for 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-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexan-1-ol?
The canonical SMILES for 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-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexan-1-ol is CC1(CCCCCCO)C(/C=C/C=C/C=C2/N3CCCc4cccc(c43)C2(C)C)=CN2CCc3cccc1c32.
What is the InChIKey of 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-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexan-1-ol?
The InChIKey is GWXOQLGWYXXSLT-SEHVXPMTSA-N. The full InChI is InChI=1S/C36H44N2O/c1-35(2)30-18-11-14-27-16-13-23-38(34(27)30)32(35)20-8-6-7-17-29-26-37-24-21-28-15-12-19-31(33(28)37)36(29,3)22-9-4-5-10-25-39/h6-8,11-12,14-15,17-20,26,39H,4-5,9-10,13,16,21-25H2,1-3H3/b8-6+,17-7+,32-20+.
What are the key properties of 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-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexan-1-ol?
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-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexan-1-ol has a molecular weight of 520.76 g/mol, XLogP of 7.89, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexan-1-ol is sourced from PubChem (CID 87244678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).