5-[(7-tert-butyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-1H-imidazole;sulfuric acid

C19H28N2O5S — CID 160676209

IUPAC5-[(7-tert-butyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-1H-imidazole;sulfuric acid
SMILESCOc1cc2c(cc1C(C)(C)C)C(Cc1cnc[nH]1)CCC2.O=S(=O)(O)O
InChIInChI=1S/C19H26N2O.H2O4S/c1-19(2,3)17-10-16-13(8-15-11-20-12-21-15)6-5-7-14(16)9-18(17)22-4;1-5(2,3)4/h9-13H,5-8H2,1-4H3,(H,20,21);(H2,1,2,3,4)
InChIKeyRNOHYDATBVNCHZ-UHFFFAOYSA-N
MW396.51 g/mol
LogP3.73
Rot. Bonds3

About 5-[(7-tert-butyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-1H-imidazole;sulfuric acid

5-[(7-tert-butyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-1H-imidazole;sulfuric acid (PubChem CID 160676209) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is 5-[(7-tert-butyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-1H-imidazole;sulfuric acid.

Molecular Properties

Compound Name5-[(7-tert-butyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-1H-imidazole;sulfuric acid
PubChem CID160676209
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Name5-[(7-tert-butyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-1H-imidazole;sulfuric acid
SMILESCOc1cc2c(cc1C(C)(C)C)C(Cc1cnc[nH]1)CCC2.O=S(=O)(O)O
InChIInChI=1S/C19H26N2O.H2O4S/c1-19(2,3)17-10-16-13(8-15-11-20-12-21-15)6-5-7-14(16)9-18(17)22-4;1-5(2,3)4/h9-13H,5-8H2,1-4H3,(H,20,21);(H2,1,2,3,4)
InChIKeyRNOHYDATBVNCHZ-UHFFFAOYSA-N
XLogP3.73
TPSA112.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1H-imidazol-5-ylmethyl)-6-methoxy-2,3-dihydro-1H-indene-5-carbaldehyde;tetrachlorostannane
CID 160803449
2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
CID 39098425
5-[[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-1H-imidazole
CID 58681399
N-(1H-imidazol-5-ylmethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine
CID 63000969
5-(1,2,3,4,5,6-hexahydronaphthalen-1-ylmethyl)-1H-imidazole
CID 142171931
ethane;3-[(7-fluoro-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methylamino]pyridine-4-carboxylic acid
CID 144987205
2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-pyrrolidin-1-ylethanone
CID 25146025
methyl N-(cyclopropylmethyl)-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]carbamate
CID 59397399
methyl 3-[[(1R)-7-fluoro-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate
CID 118597848
2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-piperidin-1-ylethanone
CID 25145905
2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-N-methylacetamide
CID 25147351
1-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-4-methylpiperazine
CID 161491194

Frequently Asked Questions

What is the IUPAC name of 5-[(7-tert-butyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-1H-imidazole;sulfuric acid?
The IUPAC name of 5-[(7-tert-butyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-1H-imidazole;sulfuric acid (CID 160676209) is 5-[(7-tert-butyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-1H-imidazole;sulfuric acid.
What is the SMILES notation for 5-[(7-tert-butyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-1H-imidazole;sulfuric acid?
The canonical SMILES for 5-[(7-tert-butyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-1H-imidazole;sulfuric acid is COc1cc2c(cc1C(C)(C)C)C(Cc1cnc[nH]1)CCC2.O=S(=O)(O)O.
What is the InChIKey of 5-[(7-tert-butyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-1H-imidazole;sulfuric acid?
The InChIKey is RNOHYDATBVNCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O.H2O4S/c1-19(2,3)17-10-16-13(8-15-11-20-12-21-15)6-5-7-14(16)9-18(17)22-4;1-5(2,3)4/h9-13H,5-8H2,1-4H3,(H,20,21);(H2,1,2,3,4).
What are the key properties of 5-[(7-tert-butyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-1H-imidazole;sulfuric acid?
5-[(7-tert-butyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-1H-imidazole;sulfuric acid has a molecular weight of 396.51 g/mol, XLogP of 3.73, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7-tert-butyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-1H-imidazole;sulfuric acid is sourced from PubChem (CID 160676209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).