2-dodecyl-3,4-dihydro-1H-isoquinoline-6,7,8-triol;hydrobromide

C21H36BrNO3 — CID 141100789

IUPAC2-dodecyl-3,4-dihydro-1H-isoquinoline-6,7,8-triol;hydrobromide
SMILESBr.CCCCCCCCCCCCN1CCc2cc(O)c(O)c(O)c2C1
InChIInChI=1S/C21H35NO3.BrH/c1-2-3-4-5-6-7-8-9-10-11-13-22-14-12-17-15-19(23)21(25)20(24)18(17)16-22;/h15,23-25H,2-14,16H2,1H3;1H
InChIKeyMDTQOFUMCFZBQU-UHFFFAOYSA-N
MW430.43 g/mol
LogP5.66
Rot. Bonds11

About 2-dodecyl-3,4-dihydro-1H-isoquinoline-6,7,8-triol;hydrobromide

2-dodecyl-3,4-dihydro-1H-isoquinoline-6,7,8-triol;hydrobromide (PubChem CID 141100789) has the molecular formula C21H36BrNO3 and a molecular weight of 430.43 g/mol. Its IUPAC name is 2-dodecyl-3,4-dihydro-1H-isoquinoline-6,7,8-triol;hydrobromide.

Molecular Properties

Compound Name2-dodecyl-3,4-dihydro-1H-isoquinoline-6,7,8-triol;hydrobromide
PubChem CID141100789
Molecular FormulaC21H36BrNO3
Molecular Weight430.43 g/mol
Exact Mass429.19
IUPAC Name2-dodecyl-3,4-dihydro-1H-isoquinoline-6,7,8-triol;hydrobromide
SMILESBr.CCCCCCCCCCCCN1CCc2cc(O)c(O)c(O)c2C1
InChIInChI=1S/C21H35NO3.BrH/c1-2-3-4-5-6-7-8-9-10-11-13-22-14-12-17-15-19(23)21(25)20(24)18(17)16-22;/h15,23-25H,2-14,16H2,1H3;1H
InChIKeyMDTQOFUMCFZBQU-UHFFFAOYSA-N
XLogP5.66
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.43
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-octyl-3,4-dihydro-1H-isoquinoline-5,7-diol
CID 141100794
2-undecyl-3,4-dihydro-1H-isoquinoline
CID 76900260
2-pentyl-3,4-dihydro-1H-isoquinoline
CID 24138
6,7-dimethoxy-2-pentyl-3,4-dihydro-1H-isoquinoline
CID 22673
2-heptyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559333
6,7,10,11-tetramethoxy-2-pentyl-3,4-dihydro-1H-phenanthro[9,10-c]pyridine
CID 71450217
8-chloro-7-methoxy-2-pentyl-3,4-dihydro-1H-isoquinoline
CID 174381587
6-methoxy-2-pentyl-3,4-dihydro-1H-isoquinoline
CID 68537922
(6S)-3-hexyl-6-methyl-2,4,5,6-tetrahydro-1H-3-benzazocin-8-ol
CID 129408570
(6R)-3-hexyl-6-methyl-2,4,5,6-tetrahydro-1H-3-benzazocin-8-ol
CID 129408569
2-(2-decoxyethyl)-3,4-dihydro-1H-isoquinoline
CID 133083999
1-pentadecylpiperidin-4-one
CID 10267366

Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-3,4-dihydro-1H-isoquinoline-6,7,8-triol;hydrobromide?
The IUPAC name of 2-dodecyl-3,4-dihydro-1H-isoquinoline-6,7,8-triol;hydrobromide (CID 141100789) is 2-dodecyl-3,4-dihydro-1H-isoquinoline-6,7,8-triol;hydrobromide.
What is the SMILES notation for 2-dodecyl-3,4-dihydro-1H-isoquinoline-6,7,8-triol;hydrobromide?
The canonical SMILES for 2-dodecyl-3,4-dihydro-1H-isoquinoline-6,7,8-triol;hydrobromide is Br.CCCCCCCCCCCCN1CCc2cc(O)c(O)c(O)c2C1.
What is the InChIKey of 2-dodecyl-3,4-dihydro-1H-isoquinoline-6,7,8-triol;hydrobromide?
The InChIKey is MDTQOFUMCFZBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO3.BrH/c1-2-3-4-5-6-7-8-9-10-11-13-22-14-12-17-15-19(23)21(25)20(24)18(17)16-22;/h15,23-25H,2-14,16H2,1H3;1H.
What are the key properties of 2-dodecyl-3,4-dihydro-1H-isoquinoline-6,7,8-triol;hydrobromide?
2-dodecyl-3,4-dihydro-1H-isoquinoline-6,7,8-triol;hydrobromide has a molecular weight of 430.43 g/mol, XLogP of 5.66, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-3,4-dihydro-1H-isoquinoline-6,7,8-triol;hydrobromide is sourced from PubChem (CID 141100789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).