(E,6E)-6-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)-4-[(E)-2-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)ethenyl]hex-4-en-1-ol

C34H41N2O+ — CID 58165814

IUPAC(E,6E)-6-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)-4-[(E)-2-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)ethenyl]hex-4-en-1-ol
SMILESCC1(C)C(/C=C/C(=C/C=C2/N3CCCc4cccc(c43)C2(C)C)CCCO)=[N+]2CCCc3cccc1c32
InChIInChI=1S/C34H41N2O/c1-33(2)27-15-5-11-25-13-7-21-35(31(25)27)29(33)19-17-24(10-9-23-37)18-20-30-34(3,4)28-16-6-12-26-14-8-22-36(30)32(26)28/h5-6,11-12,15-20,37H,7-10,13-14,21-23H2,1-4H3/q+1
InChIKeyYQVFVNLOGSBPQW-UHFFFAOYSA-N
MW493.72 g/mol
LogP6.89
Rot. Bonds6

About (E,6E)-6-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)-4-[(E)-2-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)ethenyl]hex-4-en-1-ol

(E,6E)-6-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)-4-[(E)-2-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)ethenyl]hex-4-en-1-ol (PubChem CID 58165814) has the molecular formula C34H41N2O+ and a molecular weight of 493.72 g/mol. Its IUPAC name is (E,6E)-6-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)-4-[(E)-2-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)ethenyl]hex-4-en-1-ol.

Molecular Properties

Compound Name(E,6E)-6-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)-4-[(E)-2-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)ethenyl]hex-4-en-1-ol
PubChem CID58165814
Molecular FormulaC34H41N2O+
Molecular Weight493.72 g/mol
Exact Mass493.32
IUPAC Name(E,6E)-6-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)-4-[(E)-2-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)ethenyl]hex-4-en-1-ol
SMILESCC1(C)C(/C=C/C(=C/C=C2/N3CCCc4cccc(c43)C2(C)C)CCCO)=[N+]2CCCc3cccc1c32
InChIInChI=1S/C34H41N2O/c1-33(2)27-15-5-11-25-13-7-21-35(31(25)27)29(33)19-17-24(10-9-23-37)18-20-30-34(3,4)28-16-6-12-26-14-8-22-36(30)32(26)28/h5-6,11-12,15-20,37H,7-10,13-14,21-23H2,1-4H3/q+1
InChIKeyYQVFVNLOGSBPQW-UHFFFAOYSA-N
XLogP6.89
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.72
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E,6E)-6-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)-4-[(E)-2-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)ethenyl]hex-4-en-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,6E)-6-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)-4-[(E)-2-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)ethenyl]hex-4-en-1-ol?
The IUPAC name of (E,6E)-6-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)-4-[(E)-2-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)ethenyl]hex-4-en-1-ol (CID 58165814) is (E,6E)-6-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)-4-[(E)-2-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)ethenyl]hex-4-en-1-ol.
What is the SMILES notation for (E,6E)-6-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)-4-[(E)-2-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)ethenyl]hex-4-en-1-ol?
The canonical SMILES for (E,6E)-6-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)-4-[(E)-2-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)ethenyl]hex-4-en-1-ol is CC1(C)C(/C=C/C(=C/C=C2/N3CCCc4cccc(c43)C2(C)C)CCCO)=[N+]2CCCc3cccc1c32.
What is the InChIKey of (E,6E)-6-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)-4-[(E)-2-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)ethenyl]hex-4-en-1-ol?
The InChIKey is YQVFVNLOGSBPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N2O/c1-33(2)27-15-5-11-25-13-7-21-35(31(25)27)29(33)19-17-24(10-9-23-37)18-20-30-34(3,4)28-16-6-12-26-14-8-22-36(30)32(26)28/h5-6,11-12,15-20,37H,7-10,13-14,21-23H2,1-4H3/q+1.
What are the key properties of (E,6E)-6-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)-4-[(E)-2-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)ethenyl]hex-4-en-1-ol?
(E,6E)-6-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)-4-[(E)-2-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)ethenyl]hex-4-en-1-ol has a molecular weight of 493.72 g/mol, XLogP of 6.89, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6E)-6-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)-4-[(E)-2-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)ethenyl]hex-4-en-1-ol is sourced from PubChem (CID 58165814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).