(1S)-1-decyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol

C19H31NO2 — CID 98157851

IUPAC(1S)-1-decyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESCCCCCCCCCC[C@@H]1NCCc2cc(O)c(O)cc21
InChIInChI=1S/C19H31NO2/c1-2-3-4-5-6-7-8-9-10-17-16-14-19(22)18(21)13-15(16)11-12-20-17/h13-14,17,20-22H,2-12H2,1H3/t17-/m0/s1
InChIKeyXTGQKELRAHOJLG-KRWDZBQOSA-N
MW305.46 g/mol
LogP4.82
Rot. Bonds9

About (1S)-1-decyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol

(1S)-1-decyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol (PubChem CID 98157851) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is (1S)-1-decyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol.

Molecular Properties

Compound Name(1S)-1-decyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol
PubChem CID98157851
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Name(1S)-1-decyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESCCCCCCCCCC[C@@H]1NCCc2cc(O)c(O)cc21
InChIInChI=1S/C19H31NO2/c1-2-3-4-5-6-7-8-9-10-17-16-14-19(22)18(21)13-15(16)11-12-20-17/h13-14,17,20-22H,2-12H2,1H3/t17-/m0/s1
InChIKeyXTGQKELRAHOJLG-KRWDZBQOSA-N
XLogP4.82
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.46
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of (1S)-1-decyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The IUPAC name of (1S)-1-decyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol (CID 98157851) is (1S)-1-decyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol.
What is the SMILES notation for (1S)-1-decyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The canonical SMILES for (1S)-1-decyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol is CCCCCCCCCC[C@@H]1NCCc2cc(O)c(O)cc21.
What is the InChIKey of (1S)-1-decyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The InChIKey is XTGQKELRAHOJLG-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H31NO2/c1-2-3-4-5-6-7-8-9-10-17-16-14-19(22)18(21)13-15(16)11-12-20-17/h13-14,17,20-22H,2-12H2,1H3/t17-/m0/s1.
What are the key properties of (1S)-1-decyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
(1S)-1-decyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol has a molecular weight of 305.46 g/mol, XLogP of 4.82, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-decyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol is sourced from PubChem (CID 98157851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).