6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexan-1-ol

C36H45N2O+ — CID 76691150

IUPAC6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexan-1-ol
SMILESCC1(C)C(C=CC=CC=C2N3CCCc4cccc(c43)C2(C)CCCCCCO)=[N+]2CCCc3cccc1c32
InChIInChI=1S/C36H45N2O/c1-35(2)29-19-11-15-27-17-13-24-37(33(27)29)31(35)21-7-6-8-22-32-36(3,23-9-4-5-10-26-39)30-20-12-16-28-18-14-25-38(32)34(28)30/h6-8,11-12,15-16,19-22,39H,4-5,9-10,13-14,17-18,23-26H2,1-3H3/q+1
InChIKeyABWGFTOWGBDEIO-UHFFFAOYSA-N
MW521.77 g/mol
LogP7.67
Rot. Bonds9

About 6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexan-1-ol

6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexan-1-ol (PubChem CID 76691150) has the molecular formula C36H45N2O+ and a molecular weight of 521.77 g/mol. Its IUPAC name is 6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexan-1-ol.

Molecular Properties

Compound Name6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexan-1-ol
PubChem CID76691150
Molecular FormulaC36H45N2O+
Molecular Weight521.77 g/mol
Exact Mass521.35
IUPAC Name6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexan-1-ol
SMILESCC1(C)C(C=CC=CC=C2N3CCCc4cccc(c43)C2(C)CCCCCCO)=[N+]2CCCc3cccc1c32
InChIInChI=1S/C36H45N2O/c1-35(2)29-19-11-15-27-17-13-24-37(33(27)29)31(35)21-7-6-8-22-32-36(3,23-9-4-5-10-26-39)30-20-12-16-28-18-14-25-38(32)34(28)30/h6-8,11-12,15-16,19-22,39H,4-5,9-10,13-14,17-18,23-26H2,1-3H3/q+1
InChIKeyABWGFTOWGBDEIO-UHFFFAOYSA-N
XLogP7.67
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 ≤ 57.67
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-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexan-1-ol?
The IUPAC name of 6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexan-1-ol (CID 76691150) is 6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexan-1-ol.
What is the SMILES notation for 6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexan-1-ol?
The canonical SMILES for 6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexan-1-ol is CC1(C)C(C=CC=CC=C2N3CCCc4cccc(c43)C2(C)CCCCCCO)=[N+]2CCCc3cccc1c32.
What is the InChIKey of 6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexan-1-ol?
The InChIKey is ABWGFTOWGBDEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N2O/c1-35(2)29-19-11-15-27-17-13-24-37(33(27)29)31(35)21-7-6-8-22-32-36(3,23-9-4-5-10-26-39)30-20-12-16-28-18-14-25-38(32)34(28)30/h6-8,11-12,15-16,19-22,39H,4-5,9-10,13-14,17-18,23-26H2,1-3H3/q+1.
What are the key properties of 6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexan-1-ol?
6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexan-1-ol has a molecular weight of 521.77 g/mol, XLogP of 7.67, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexan-1-ol is sourced from PubChem (CID 76691150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).