6-(2,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-3-yl)hexan-1-ol chloride

C19H28ClNO — CID 157401014

IUPAC6-(2,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-3-yl)hexan-1-ol chloride
SMILESCC1=[N+]2CCCc3cccc(c32)C1(C)CCCCCCO.[Cl-]
InChIInChI=1S/C19H28NO.ClH/c1-15-19(2,12-5-3-4-6-14-21)17-11-7-9-16-10-8-13-20(15)18(16)17;/h7,9,11,21H,3-6,8,10,12-14H2,1-2H3;1H/q+1;/p-1
InChIKeyMMJZTJLNQXTNAH-UHFFFAOYSA-M
MW321.89 g/mol
LogP0.96
Rot. Bonds6

About 6-(2,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-3-yl)hexan-1-ol chloride

6-(2,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-3-yl)hexan-1-ol chloride (PubChem CID 157401014) has the molecular formula C19H28ClNO and a molecular weight of 321.89 g/mol. Its IUPAC name is 6-(2,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-3-yl)hexan-1-ol chloride.

Molecular Properties

Compound Name6-(2,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-3-yl)hexan-1-ol chloride
PubChem CID157401014
Molecular FormulaC19H28ClNO
Molecular Weight321.89 g/mol
Exact Mass321.19
IUPAC Name6-(2,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-3-yl)hexan-1-ol chloride
SMILESCC1=[N+]2CCCc3cccc(c32)C1(C)CCCCCCO.[Cl-]
InChIInChI=1S/C19H28NO.ClH/c1-15-19(2,12-5-3-4-6-14-21)17-11-7-9-16-10-8-13-20(15)18(16)17;/h7,9,11,21H,3-6,8,10,12-14H2,1-2H3;1H/q+1;/p-1
InChIKeyMMJZTJLNQXTNAH-UHFFFAOYSA-M
XLogP0.96
TPSA23.24 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.89
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-3-yl)hexan-1-ol chloride?
The IUPAC name of 6-(2,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-3-yl)hexan-1-ol chloride (CID 157401014) is 6-(2,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-3-yl)hexan-1-ol chloride.
What is the SMILES notation for 6-(2,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-3-yl)hexan-1-ol chloride?
The canonical SMILES for 6-(2,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-3-yl)hexan-1-ol chloride is CC1=[N+]2CCCc3cccc(c32)C1(C)CCCCCCO.[Cl-].
What is the InChIKey of 6-(2,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-3-yl)hexan-1-ol chloride?
The InChIKey is MMJZTJLNQXTNAH-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H28NO.ClH/c1-15-19(2,12-5-3-4-6-14-21)17-11-7-9-16-10-8-13-20(15)18(16)17;/h7,9,11,21H,3-6,8,10,12-14H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 6-(2,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-3-yl)hexan-1-ol chloride?
6-(2,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-3-yl)hexan-1-ol chloride has a molecular weight of 321.89 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-3-yl)hexan-1-ol chloride is sourced from PubChem (CID 157401014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).