acetonitrile;2-methyl-1-phenylpropan-2-ol;sulfuric acid;1,3,3-trimethyl-4H-isoquinoline

C24H34N2O5S — CID 160765627

IUPACacetonitrile;2-methyl-1-phenylpropan-2-ol;sulfuric acid;1,3,3-trimethyl-4H-isoquinoline
SMILESCC#N.CC(C)(O)Cc1ccccc1.CC1=NC(C)(C)Cc2ccccc21.O=S(=O)(O)O
InChIInChI=1S/C12H15N.C10H14O.C2H3N.H2O4S/c1-9-11-7-5-4-6-10(11)8-12(2,3)13-9;1-10(2,11)8-9-6-4-3-5-7-9;1-2-3;1-5(2,3)4/h4-7H,8H2,1-3H3;3-7,11H,8H2,1-2H3;1H3;(H2,1,2,3,4)
InChIKeyPSEIERKNBSLQLX-UHFFFAOYSA-N
MW462.61 g/mol
LogP4.71
Rot. Bonds2

About acetonitrile;2-methyl-1-phenylpropan-2-ol;sulfuric acid;1,3,3-trimethyl-4H-isoquinoline

acetonitrile;2-methyl-1-phenylpropan-2-ol;sulfuric acid;1,3,3-trimethyl-4H-isoquinoline (PubChem CID 160765627) has the molecular formula C24H34N2O5S and a molecular weight of 462.61 g/mol. Its IUPAC name is acetonitrile;2-methyl-1-phenylpropan-2-ol;sulfuric acid;1,3,3-trimethyl-4H-isoquinoline.

Molecular Properties

Compound Nameacetonitrile;2-methyl-1-phenylpropan-2-ol;sulfuric acid;1,3,3-trimethyl-4H-isoquinoline
PubChem CID160765627
Molecular FormulaC24H34N2O5S
Molecular Weight462.61 g/mol
Exact Mass462.22
IUPAC Nameacetonitrile;2-methyl-1-phenylpropan-2-ol;sulfuric acid;1,3,3-trimethyl-4H-isoquinoline
SMILESCC#N.CC(C)(O)Cc1ccccc1.CC1=NC(C)(C)Cc2ccccc21.O=S(=O)(O)O
InChIInChI=1S/C12H15N.C10H14O.C2H3N.H2O4S/c1-9-11-7-5-4-6-10(11)8-12(2,3)13-9;1-10(2,11)8-9-6-4-3-5-7-9;1-2-3;1-5(2,3)4/h4-7H,8H2,1-3H3;3-7,11H,8H2,1-2H3;1H3;(H2,1,2,3,4)
InChIKeyPSEIERKNBSLQLX-UHFFFAOYSA-N
XLogP4.71
TPSA130.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.61
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;2-methyl-1-phenylpropan-2-ol;sulfuric acid;1,3,3-trimethyl-4H-isoquinoline?
The IUPAC name of acetonitrile;2-methyl-1-phenylpropan-2-ol;sulfuric acid;1,3,3-trimethyl-4H-isoquinoline (CID 160765627) is acetonitrile;2-methyl-1-phenylpropan-2-ol;sulfuric acid;1,3,3-trimethyl-4H-isoquinoline.
What is the SMILES notation for acetonitrile;2-methyl-1-phenylpropan-2-ol;sulfuric acid;1,3,3-trimethyl-4H-isoquinoline?
The canonical SMILES for acetonitrile;2-methyl-1-phenylpropan-2-ol;sulfuric acid;1,3,3-trimethyl-4H-isoquinoline is CC#N.CC(C)(O)Cc1ccccc1.CC1=NC(C)(C)Cc2ccccc21.O=S(=O)(O)O.
What is the InChIKey of acetonitrile;2-methyl-1-phenylpropan-2-ol;sulfuric acid;1,3,3-trimethyl-4H-isoquinoline?
The InChIKey is PSEIERKNBSLQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N.C10H14O.C2H3N.H2O4S/c1-9-11-7-5-4-6-10(11)8-12(2,3)13-9;1-10(2,11)8-9-6-4-3-5-7-9;1-2-3;1-5(2,3)4/h4-7H,8H2,1-3H3;3-7,11H,8H2,1-2H3;1H3;(H2,1,2,3,4).
What are the key properties of acetonitrile;2-methyl-1-phenylpropan-2-ol;sulfuric acid;1,3,3-trimethyl-4H-isoquinoline?
acetonitrile;2-methyl-1-phenylpropan-2-ol;sulfuric acid;1,3,3-trimethyl-4H-isoquinoline has a molecular weight of 462.61 g/mol, XLogP of 4.71, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;2-methyl-1-phenylpropan-2-ol;sulfuric acid;1,3,3-trimethyl-4H-isoquinoline is sourced from PubChem (CID 160765627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).