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]hexan-1-ol chloride

C36H45ClN2O — CID 87244677

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-azoniatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexan-1-ol chloride
SMILESCC1(CCCCCCO)C(/C=C/C=C/C=C2/N3CCCc4cccc(c43)C2(C)C)=C[NH+]2CCc3cccc1c32.[Cl-]
InChIInChI=1S/C36H44N2O.ClH/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;1H/b8-6+,17-7+,32-20+;
InChIKeyYBOZFJPPCDYJCQ-YUDCFIOYSA-N
MW557.22 g/mol
LogP3.60
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-azoniatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexan-1-ol chloride

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]hexan-1-ol chloride (PubChem CID 87244677) has the molecular formula C36H45ClN2O and a molecular weight of 557.22 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-azoniatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexan-1-ol chloride.

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-azoniatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexan-1-ol chloride
PubChem CID87244677
Molecular FormulaC36H45ClN2O
Molecular Weight557.22 g/mol
Exact Mass556.32
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-azoniatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexan-1-ol chloride
SMILESCC1(CCCCCCO)C(/C=C/C=C/C=C2/N3CCCc4cccc(c43)C2(C)C)=C[NH+]2CCc3cccc1c32.[Cl-]
InChIInChI=1S/C36H44N2O.ClH/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;1H/b8-6+,17-7+,32-20+;
InChIKeyYBOZFJPPCDYJCQ-YUDCFIOYSA-N
XLogP3.60
TPSA27.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.22
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-azoniatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexan-1-ol chloride 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-azoniatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexan-1-ol chloride?
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-azoniatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexan-1-ol chloride (CID 87244677) 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-azoniatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexan-1-ol chloride.
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-azoniatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexan-1-ol chloride?
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-azoniatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexan-1-ol chloride is CC1(CCCCCCO)C(/C=C/C=C/C=C2/N3CCCc4cccc(c43)C2(C)C)=C[NH+]2CCc3cccc1c32.[Cl-].
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-azoniatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexan-1-ol chloride?
The InChIKey is YBOZFJPPCDYJCQ-YUDCFIOYSA-N. The full InChI is InChI=1S/C36H44N2O.ClH/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;1H/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-azoniatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexan-1-ol chloride?
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]hexan-1-ol chloride has a molecular weight of 557.22 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 2 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-azoniatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexan-1-ol chloride is sourced from PubChem (CID 87244677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).