[1-(3,4-dihydroisoquinolin-3-yl)-3-(2-hexyldodecoxy)propan-2-yl] hydrogen sulfate

C30H51NO5S — CID 87560652

IUPAC[1-(3,4-dihydroisoquinolin-3-yl)-3-(2-hexyldodecoxy)propan-2-yl] hydrogen sulfate
SMILESCCCCCCCCCCC(CCCCCC)COCC(CC1Cc2ccccc2C=N1)OS(=O)(=O)O
InChIInChI=1S/C30H51NO5S/c1-3-5-7-9-10-11-12-14-18-26(17-13-8-6-4-2)24-35-25-30(36-37(32,33)34)22-29-21-27-19-15-16-20-28(27)23-31-29/h15-16,19-20,23,26,29-30H,3-14,17-18,21-22,24-25H2,1-2H3,(H,32,33,34)
InChIKeyALYQQPRUGQKFEU-UHFFFAOYSA-N
MW537.81 g/mol
LogP7.74
Rot. Bonds22

About [1-(3,4-dihydroisoquinolin-3-yl)-3-(2-hexyldodecoxy)propan-2-yl] hydrogen sulfate

[1-(3,4-dihydroisoquinolin-3-yl)-3-(2-hexyldodecoxy)propan-2-yl] hydrogen sulfate (PubChem CID 87560652) has the molecular formula C30H51NO5S and a molecular weight of 537.81 g/mol. Its IUPAC name is [1-(3,4-dihydroisoquinolin-3-yl)-3-(2-hexyldodecoxy)propan-2-yl] hydrogen sulfate.

Molecular Properties

Compound Name[1-(3,4-dihydroisoquinolin-3-yl)-3-(2-hexyldodecoxy)propan-2-yl] hydrogen sulfate
PubChem CID87560652
Molecular FormulaC30H51NO5S
Molecular Weight537.81 g/mol
Exact Mass537.35
IUPAC Name[1-(3,4-dihydroisoquinolin-3-yl)-3-(2-hexyldodecoxy)propan-2-yl] hydrogen sulfate
SMILESCCCCCCCCCCC(CCCCCC)COCC(CC1Cc2ccccc2C=N1)OS(=O)(=O)O
InChIInChI=1S/C30H51NO5S/c1-3-5-7-9-10-11-12-14-18-26(17-13-8-6-4-2)24-35-25-30(36-37(32,33)34)22-29-21-27-19-15-16-20-28(27)23-31-29/h15-16,19-20,23,26,29-30H,3-14,17-18,21-22,24-25H2,1-2H3,(H,32,33,34)
InChIKeyALYQQPRUGQKFEU-UHFFFAOYSA-N
XLogP7.74
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.81
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dihydroisoquinolin-3-yl)-3-(2-hexyldodecoxy)propan-2-yl] hydrogen sulfate?
The IUPAC name of [1-(3,4-dihydroisoquinolin-3-yl)-3-(2-hexyldodecoxy)propan-2-yl] hydrogen sulfate (CID 87560652) is [1-(3,4-dihydroisoquinolin-3-yl)-3-(2-hexyldodecoxy)propan-2-yl] hydrogen sulfate.
What is the SMILES notation for [1-(3,4-dihydroisoquinolin-3-yl)-3-(2-hexyldodecoxy)propan-2-yl] hydrogen sulfate?
The canonical SMILES for [1-(3,4-dihydroisoquinolin-3-yl)-3-(2-hexyldodecoxy)propan-2-yl] hydrogen sulfate is CCCCCCCCCCC(CCCCCC)COCC(CC1Cc2ccccc2C=N1)OS(=O)(=O)O.
What is the InChIKey of [1-(3,4-dihydroisoquinolin-3-yl)-3-(2-hexyldodecoxy)propan-2-yl] hydrogen sulfate?
The InChIKey is ALYQQPRUGQKFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51NO5S/c1-3-5-7-9-10-11-12-14-18-26(17-13-8-6-4-2)24-35-25-30(36-37(32,33)34)22-29-21-27-19-15-16-20-28(27)23-31-29/h15-16,19-20,23,26,29-30H,3-14,17-18,21-22,24-25H2,1-2H3,(H,32,33,34).
What are the key properties of [1-(3,4-dihydroisoquinolin-3-yl)-3-(2-hexyldodecoxy)propan-2-yl] hydrogen sulfate?
[1-(3,4-dihydroisoquinolin-3-yl)-3-(2-hexyldodecoxy)propan-2-yl] hydrogen sulfate has a molecular weight of 537.81 g/mol, XLogP of 7.74, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dihydroisoquinolin-3-yl)-3-(2-hexyldodecoxy)propan-2-yl] hydrogen sulfate is sourced from PubChem (CID 87560652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).