hydrogen sulfate;hydron;2-methyl-3,4-dihydro-1H-isoquinoline

C10H15NO4S — CID 173214818

IUPAChydrogen sulfate;hydron;2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCN1CCc2ccccc2C1.O=S(=O)([O-])O.[H+]
InChIInChI=1S/C10H13N.H2O4S/c1-11-7-6-9-4-2-3-5-10(9)8-11;1-5(2,3)4/h2-5H,6-8H2,1H3;(H2,1,2,3,4)
InChIKeyCTCWKDGCIGWXES-UHFFFAOYSA-N
MW245.30 g/mol
LogP0.79
Rot. Bonds

About hydrogen sulfate;hydron;2-methyl-3,4-dihydro-1H-isoquinoline

hydrogen sulfate;hydron;2-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 173214818) has the molecular formula C10H15NO4S and a molecular weight of 245.30 g/mol. Its IUPAC name is hydrogen sulfate;hydron;2-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Namehydrogen sulfate;hydron;2-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID173214818
Molecular FormulaC10H15NO4S
Molecular Weight245.30 g/mol
Exact Mass245.07
IUPAC Namehydrogen sulfate;hydron;2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCN1CCc2ccccc2C1.O=S(=O)([O-])O.[H+]
InChIInChI=1S/C10H13N.H2O4S/c1-11-7-6-9-4-2-3-5-10(9)8-11;1-5(2,3)4/h2-5H,6-8H2,1H3;(H2,1,2,3,4)
InChIKeyCTCWKDGCIGWXES-UHFFFAOYSA-N
XLogP0.79
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methylbenzenesulfonic acid;2-methyl-3,4-dihydro-1H-isoquinoline
CID 86651819
methanol;2-methyl-3,4-dihydro-1H-isoquinoline
CID 142001874
methane;2-methyl-3,4-dihydro-1H-isoquinoline
CID 161283116
methyl acetate;2-methyl-3,4-dihydro-1H-isoquinoline
CID 91290502
6-methyl-5,7,8,14-tetrahydrobenzo[e][2]benzazecin-13-one
CID 168786379
7-deuterio-2-methyl-3,4-dihydro-1H-isoquinoline
CID 175786107
2-methyl-3,4-dihydro-1H-isoquinoline;propane;prop-1-ene
CID 143297681
2-methyl-3,4,5,6,7,8-hexahydro-1H-2-benzazecine
CID 14903383
2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 896528
2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline
CID 141217654
2-methyl-1,3-dihydroisoindole;2-methyl-3,4-dihydro-1H-isoquinoline;1-methyl-3,4-dihydro-2H-quinoline
CID 157487706
2-methyl-6-phenoxy-3,4-dihydro-1H-isoquinoline
CID 166626286

Frequently Asked Questions

What is the IUPAC name of hydrogen sulfate;hydron;2-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of hydrogen sulfate;hydron;2-methyl-3,4-dihydro-1H-isoquinoline (CID 173214818) is hydrogen sulfate;hydron;2-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for hydrogen sulfate;hydron;2-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for hydrogen sulfate;hydron;2-methyl-3,4-dihydro-1H-isoquinoline is CN1CCc2ccccc2C1.O=S(=O)([O-])O.[H+].
What is the InChIKey of hydrogen sulfate;hydron;2-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is CTCWKDGCIGWXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N.H2O4S/c1-11-7-6-9-4-2-3-5-10(9)8-11;1-5(2,3)4/h2-5H,6-8H2,1H3;(H2,1,2,3,4).
What are the key properties of hydrogen sulfate;hydron;2-methyl-3,4-dihydro-1H-isoquinoline?
hydrogen sulfate;hydron;2-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 245.30 g/mol, XLogP of 0.79, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen sulfate;hydron;2-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 173214818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).