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]hexan-1-ol

C36H45N2O+ — CID 123790662

IUPAC6-[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]hexan-1-ol
SMILESCC1(CCCCCCO)C(C=CC=CC=C2[N+]3=C4C(=CC=CC4C2(C)C)CCC3)=CN2CCc3cccc1c32
InChIInChI=1S/C36H45N2O/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/h6-8,11-12,14-15,17-20,26,30,39H,4-5,9-10,13,16,21-25H2,1-3H3/q+1
InChIKeyUBILDZUNGCFXCH-UHFFFAOYSA-N
MW521.77 g/mol
LogP7.54
Rot. Bonds9

About 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]hexan-1-ol

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]hexan-1-ol (PubChem CID 123790662) has the molecular formula C36H45N2O+ and a molecular weight of 521.77 g/mol. Its IUPAC name is 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]hexan-1-ol.

Molecular Properties

Compound Name6-[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]hexan-1-ol
PubChem CID123790662
Molecular FormulaC36H45N2O+
Molecular Weight521.77 g/mol
Exact Mass521.35
IUPAC Name6-[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]hexan-1-ol
SMILESCC1(CCCCCCO)C(C=CC=CC=C2[N+]3=C4C(=CC=CC4C2(C)C)CCC3)=CN2CCc3cccc1c32
InChIInChI=1S/C36H45N2O/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/h6-8,11-12,14-15,17-20,26,30,39H,4-5,9-10,13,16,21-25H2,1-3H3/q+1
InChIKeyUBILDZUNGCFXCH-UHFFFAOYSA-N
XLogP7.54
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.77
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 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]hexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]hexan-1-ol?
The IUPAC name of 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]hexan-1-ol (CID 123790662) is 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]hexan-1-ol.
What is the SMILES notation for 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]hexan-1-ol?
The canonical SMILES for 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]hexan-1-ol is CC1(CCCCCCO)C(C=CC=CC=C2[N+]3=C4C(=CC=CC4C2(C)C)CCC3)=CN2CCc3cccc1c32.
What is the InChIKey of 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]hexan-1-ol?
The InChIKey is UBILDZUNGCFXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N2O/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/h6-8,11-12,14-15,17-20,26,30,39H,4-5,9-10,13,16,21-25H2,1-3H3/q+1.
What are the key properties of 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]hexan-1-ol?
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]hexan-1-ol has a molecular weight of 521.77 g/mol, XLogP of 7.54, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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]hexan-1-ol is sourced from PubChem (CID 123790662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).