hydron;1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;chloride

C16H18ClNO3 — CID 91827708

IUPAChydron;1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;chloride
SMILESOc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1.[Cl-].[H+]
InChIInChI=1S/C16H17NO3.ClH/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14;/h1-4,8-9,14,17-20H,5-7H2;1H
InChIKeySWWQQSDRUYSMAR-UHFFFAOYSA-N
MW307.78 g/mol
LogP-0.65
Rot. Bonds2

About hydron;1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;chloride

hydron;1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;chloride (PubChem CID 91827708) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is hydron;1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;chloride.

Molecular Properties

Compound Namehydron;1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;chloride
PubChem CID91827708
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Namehydron;1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;chloride
SMILESOc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1.[Cl-].[H+]
InChIInChI=1S/C16H17NO3.ClH/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14;/h1-4,8-9,14,17-20H,5-7H2;1H
InChIKeySWWQQSDRUYSMAR-UHFFFAOYSA-N
XLogP-0.65
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 5-0.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 22298077
4-[[(1R)-6-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenol
CID 96995480
4-[[(1S)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenol
CID 96977662
1-[(4-hydroxyphenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide
CID 20511257
1-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 67158558
(1R)-7-methoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 7055406
(1S)-1-[[3,4,5-tris(trideuteriomethoxy)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 162640476
4-[[(1S)-7-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenol
CID 95988928
1-[(5-hydroxy-1H-indol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 3053660
1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;2-hydroperoxy-2,4,4-trimethylpentane
CID 135359204
1-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol;1-(naphthalen-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 159908393
hydron;1-[(2,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;chloride
CID 50986941

Frequently Asked Questions

What is the IUPAC name of hydron;1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;chloride?
The IUPAC name of hydron;1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;chloride (CID 91827708) is hydron;1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;chloride.
What is the SMILES notation for hydron;1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;chloride?
The canonical SMILES for hydron;1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;chloride is Oc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1.[Cl-].[H+].
What is the InChIKey of hydron;1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;chloride?
The InChIKey is SWWQQSDRUYSMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3.ClH/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14;/h1-4,8-9,14,17-20H,5-7H2;1H.
What are the key properties of hydron;1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;chloride?
hydron;1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;chloride has a molecular weight of 307.78 g/mol, XLogP of -0.65, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydron;1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;chloride is sourced from PubChem (CID 91827708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).