6-[10-[(E,3E)-3-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)prop-1-enyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexan-1-ol;hydrochloride

C34H43ClN2O — CID 173040793

IUPAC6-[10-[(E,3E)-3-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)prop-1-enyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexan-1-ol;hydrochloride
SMILESCC1(CCCCCCO)C(/C=C/C=C2/N3CCCc4cccc(c43)C2(C)C)=CN2CCc3cccc1c32.Cl
InChIInChI=1S/C34H42N2O.ClH/c1-33(2)28-16-8-12-25-14-11-21-36(32(25)28)30(33)18-10-15-27-24-35-22-19-26-13-9-17-29(31(26)35)34(27,3)20-6-4-5-7-23-37;/h8-10,12-13,15-18,24,37H,4-7,11,14,19-23H2,1-3H3;1H/b15-10+,30-18+;
InChIKeyXMCDZCNEGLMRTQ-DQQTWGPUSA-N
MW531.18 g/mol
LogP7.75
Rot. Bonds8

About 6-[10-[(E,3E)-3-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)prop-1-enyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexan-1-ol;hydrochloride

6-[10-[(E,3E)-3-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)prop-1-enyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexan-1-ol;hydrochloride (PubChem CID 173040793) has the molecular formula C34H43ClN2O and a molecular weight of 531.18 g/mol. Its IUPAC name is 6-[10-[(E,3E)-3-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)prop-1-enyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexan-1-ol;hydrochloride.

Molecular Properties

Compound Name6-[10-[(E,3E)-3-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)prop-1-enyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexan-1-ol;hydrochloride
PubChem CID173040793
Molecular FormulaC34H43ClN2O
Molecular Weight531.18 g/mol
Exact Mass530.31
IUPAC Name6-[10-[(E,3E)-3-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)prop-1-enyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexan-1-ol;hydrochloride
SMILESCC1(CCCCCCO)C(/C=C/C=C2/N3CCCc4cccc(c43)C2(C)C)=CN2CCc3cccc1c32.Cl
InChIInChI=1S/C34H42N2O.ClH/c1-33(2)28-16-8-12-25-14-11-21-36(32(25)28)30(33)18-10-15-27-24-35-22-19-26-13-9-17-29(31(26)35)34(27,3)20-6-4-5-7-23-37;/h8-10,12-13,15-18,24,37H,4-7,11,14,19-23H2,1-3H3;1H/b15-10+,30-18+;
InChIKeyXMCDZCNEGLMRTQ-DQQTWGPUSA-N
XLogP7.75
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.18
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[10-[(E,3E)-3-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)prop-1-enyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexan-1-ol;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[10-[(E,3E)-3-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)prop-1-enyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexan-1-ol;hydrochloride?
The IUPAC name of 6-[10-[(E,3E)-3-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)prop-1-enyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexan-1-ol;hydrochloride (CID 173040793) is 6-[10-[(E,3E)-3-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)prop-1-enyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexan-1-ol;hydrochloride.
What is the SMILES notation for 6-[10-[(E,3E)-3-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)prop-1-enyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexan-1-ol;hydrochloride?
The canonical SMILES for 6-[10-[(E,3E)-3-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)prop-1-enyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexan-1-ol;hydrochloride is CC1(CCCCCCO)C(/C=C/C=C2/N3CCCc4cccc(c43)C2(C)C)=CN2CCc3cccc1c32.Cl.
What is the InChIKey of 6-[10-[(E,3E)-3-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)prop-1-enyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexan-1-ol;hydrochloride?
The InChIKey is XMCDZCNEGLMRTQ-DQQTWGPUSA-N. The full InChI is InChI=1S/C34H42N2O.ClH/c1-33(2)28-16-8-12-25-14-11-21-36(32(25)28)30(33)18-10-15-27-24-35-22-19-26-13-9-17-29(31(26)35)34(27,3)20-6-4-5-7-23-37;/h8-10,12-13,15-18,24,37H,4-7,11,14,19-23H2,1-3H3;1H/b15-10+,30-18+;.
What are the key properties of 6-[10-[(E,3E)-3-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)prop-1-enyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexan-1-ol;hydrochloride?
6-[10-[(E,3E)-3-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)prop-1-enyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexan-1-ol;hydrochloride has a molecular weight of 531.18 g/mol, XLogP of 7.75, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[10-[(E,3E)-3-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)prop-1-enyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexan-1-ol;hydrochloride is sourced from PubChem (CID 173040793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).