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

C19H28NO+ — CID 58165758

IUPAC6-(2,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-3-yl)hexan-1-ol
SMILESCC1=[N+]2CCCc3cccc(c32)C1(C)CCCCCCO
InChIInChI=1S/C19H28NO/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/q+1
InChIKeyBNDVZQYFFQVHMA-UHFFFAOYSA-N
MW286.44 g/mol
LogP3.95
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

6-(2,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-3-yl)hexan-1-ol (PubChem CID 58165758) has the molecular formula C19H28NO+ and a molecular weight of 286.44 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.

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
PubChem CID58165758
Molecular FormulaC19H28NO+
Molecular Weight286.44 g/mol
Exact Mass286.22
IUPAC Name6-(2,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-3-yl)hexan-1-ol
SMILESCC1=[N+]2CCCc3cccc(c32)C1(C)CCCCCCO
InChIInChI=1S/C19H28NO/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/q+1
InChIKeyBNDVZQYFFQVHMA-UHFFFAOYSA-N
XLogP3.95
TPSA23.24 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 53.95
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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Related Compounds

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
6-[2-[3-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)prop-2-enylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexan-1-ol
CID 76691164
6-[(2E)-2-[(E)-3-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)prop-2-enylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexan-1-ol
CID 58165778
6-(14,15-dimethyl-13-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,13-hexaen-15-yl)hexanoic acid;6-(14,15-dimethyl-3-sulfo-13-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9(16),13-hexaen-15-yl)hexanoic acid;sulfur trioxide
CID 123829653
6-[10-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1(12),5,7-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexan-1-ol
CID 123790662
(2,5-dioxopyrrolidin-1-yl) 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]hexanoate
CID 76691178
14,15,15-trimethyl-13-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,13-hexaene
CID 58165782
2-[1-[1-(2-hydroxyethyl)-3,4-dihydro-2H-naphthalen-1-yl]-3,4-dihydro-2H-naphthalen-1-yl]ethanol
CID 102025626
5-(2,3,3-trimethylindol-1-ium-1-yl)pentan-1-ol
CID 20650907
5-heptyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol
CID 65147147
3-(6-hydroxyhexyl)-2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 87761646
6-[3-methyl-2-[(1E,3E,5E)-5-[3-methyl-5-sulfo-3-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene]penta-1,3-dienyl]-5-sulfo-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-3-yl]hexanoic acid
CID 88955430

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?
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 (CID 58165758) is 6-(2,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-3-yl)hexan-1-ol.
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?
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 is CC1=[N+]2CCCc3cccc(c32)C1(C)CCCCCCO.
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?
The InChIKey is BNDVZQYFFQVHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28NO/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/q+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?
6-(2,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-3-yl)hexan-1-ol has a molecular weight of 286.44 g/mol, XLogP of 3.95, 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 is sourced from PubChem (CID 58165758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).