(E,6E)-4-[(E)-2-(9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-10-yl)ethenyl]-6-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)hex-4-en-1-ol

C34H40N2O — CID 51349255

IUPAC(E,6E)-4-[(E)-2-(9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-10-yl)ethenyl]-6-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)hex-4-en-1-ol
SMILESCC1(C)C(/C=C/C(=C/C=C2/N3CCCc4cccc(c43)C2(C)C)CCCO)=CN2CCc3cccc1c32
InChIInChI=1S/C34H40N2O/c1-33(2)27(23-35-21-19-26-11-6-13-28(33)31(26)35)17-15-24(9-8-22-37)16-18-30-34(3,4)29-14-5-10-25-12-7-20-36(30)32(25)29/h5-6,10-11,13-18,23,37H,7-9,12,19-22H2,1-4H3/b17-15+,24-16+,30-18+
InChIKeyVTWBXODOJXDQAW-SNKVEUTGSA-N
MW492.71 g/mol
LogP7.11
Rot. Bonds6

About (E,6E)-4-[(E)-2-(9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-10-yl)ethenyl]-6-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)hex-4-en-1-ol

(E,6E)-4-[(E)-2-(9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-10-yl)ethenyl]-6-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)hex-4-en-1-ol (PubChem CID 51349255) has the molecular formula C34H40N2O and a molecular weight of 492.71 g/mol. Its IUPAC name is (E,6E)-4-[(E)-2-(9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-10-yl)ethenyl]-6-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)hex-4-en-1-ol.

Molecular Properties

Compound Name(E,6E)-4-[(E)-2-(9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-10-yl)ethenyl]-6-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)hex-4-en-1-ol
PubChem CID51349255
Molecular FormulaC34H40N2O
Molecular Weight492.71 g/mol
Exact Mass492.31
IUPAC Name(E,6E)-4-[(E)-2-(9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-10-yl)ethenyl]-6-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)hex-4-en-1-ol
SMILESCC1(C)C(/C=C/C(=C/C=C2/N3CCCc4cccc(c43)C2(C)C)CCCO)=CN2CCc3cccc1c32
InChIInChI=1S/C34H40N2O/c1-33(2)27(23-35-21-19-26-11-6-13-28(33)31(26)35)17-15-24(9-8-22-37)16-18-30-34(3,4)29-14-5-10-25-12-7-20-36(30)32(25)29/h5-6,10-11,13-18,23,37H,7-9,12,19-22H2,1-4H3/b17-15+,24-16+,30-18+
InChIKeyVTWBXODOJXDQAW-SNKVEUTGSA-N
XLogP7.11
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.71
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E,6E)-4-[(E)-2-(9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-10-yl)ethenyl]-6-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)hex-4-en-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,6E)-4-[(E)-2-(9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-10-yl)ethenyl]-6-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)hex-4-en-1-ol?
The IUPAC name of (E,6E)-4-[(E)-2-(9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-10-yl)ethenyl]-6-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)hex-4-en-1-ol (CID 51349255) is (E,6E)-4-[(E)-2-(9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-10-yl)ethenyl]-6-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)hex-4-en-1-ol.
What is the SMILES notation for (E,6E)-4-[(E)-2-(9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-10-yl)ethenyl]-6-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)hex-4-en-1-ol?
The canonical SMILES for (E,6E)-4-[(E)-2-(9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-10-yl)ethenyl]-6-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)hex-4-en-1-ol is CC1(C)C(/C=C/C(=C/C=C2/N3CCCc4cccc(c43)C2(C)C)CCCO)=CN2CCc3cccc1c32.
What is the InChIKey of (E,6E)-4-[(E)-2-(9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-10-yl)ethenyl]-6-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)hex-4-en-1-ol?
The InChIKey is VTWBXODOJXDQAW-SNKVEUTGSA-N. The full InChI is InChI=1S/C34H40N2O/c1-33(2)27(23-35-21-19-26-11-6-13-28(33)31(26)35)17-15-24(9-8-22-37)16-18-30-34(3,4)29-14-5-10-25-12-7-20-36(30)32(25)29/h5-6,10-11,13-18,23,37H,7-9,12,19-22H2,1-4H3/b17-15+,24-16+,30-18+.
What are the key properties of (E,6E)-4-[(E)-2-(9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-10-yl)ethenyl]-6-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)hex-4-en-1-ol?
(E,6E)-4-[(E)-2-(9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-10-yl)ethenyl]-6-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)hex-4-en-1-ol has a molecular weight of 492.71 g/mol, XLogP of 7.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6E)-4-[(E)-2-(9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-10-yl)ethenyl]-6-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)hex-4-en-1-ol is sourced from PubChem (CID 51349255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).