2,3-dihydro-1H-inden-5-amine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid

C19H27NO4S — CID 159851374

IUPAC2,3-dihydro-1H-inden-5-amine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
SMILESCC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.Nc1ccc2c(c1)CCC2
InChIInChI=1S/C10H16O4S.C9H11N/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;10-9-5-4-7-2-1-3-8(7)6-9/h7H,3-6H2,1-2H3,(H,12,13,14);4-6H,1-3,10H2
InChIKeyNPZDPHQTJKTEPS-UHFFFAOYSA-N
MW365.50 g/mol
LogP3.03
Rot. Bonds2

About 2,3-dihydro-1H-inden-5-amine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid

2,3-dihydro-1H-inden-5-amine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid (PubChem CID 159851374) has the molecular formula C19H27NO4S and a molecular weight of 365.50 g/mol. Its IUPAC name is 2,3-dihydro-1H-inden-5-amine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid.

Molecular Properties

Compound Name2,3-dihydro-1H-inden-5-amine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
PubChem CID159851374
Molecular FormulaC19H27NO4S
Molecular Weight365.50 g/mol
Exact Mass365.17
IUPAC Name2,3-dihydro-1H-inden-5-amine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
SMILESCC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.Nc1ccc2c(c1)CCC2
InChIInChI=1S/C10H16O4S.C9H11N/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;10-9-5-4-7-2-1-3-8(7)6-9/h7H,3-6H2,1-2H3,(H,12,13,14);4-6H,1-3,10H2
InChIKeyNPZDPHQTJKTEPS-UHFFFAOYSA-N
XLogP3.03
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-inden-5-amine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid?
The IUPAC name of 2,3-dihydro-1H-inden-5-amine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid (CID 159851374) is 2,3-dihydro-1H-inden-5-amine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid.
What is the SMILES notation for 2,3-dihydro-1H-inden-5-amine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid?
The canonical SMILES for 2,3-dihydro-1H-inden-5-amine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid is CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.Nc1ccc2c(c1)CCC2.
What is the InChIKey of 2,3-dihydro-1H-inden-5-amine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid?
The InChIKey is NPZDPHQTJKTEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4S.C9H11N/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;10-9-5-4-7-2-1-3-8(7)6-9/h7H,3-6H2,1-2H3,(H,12,13,14);4-6H,1-3,10H2.
What are the key properties of 2,3-dihydro-1H-inden-5-amine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid?
2,3-dihydro-1H-inden-5-amine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid has a molecular weight of 365.50 g/mol, XLogP of 3.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-inden-5-amine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid is sourced from PubChem (CID 159851374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).