5,5-dimethyl-2-(5,6,7,8-tetrahydroquinolin-3-ylmethylamino)hexanoic acid;methanesulfonic acid

C19H32N2O5S — CID 174219512

IUPAC5,5-dimethyl-2-(5,6,7,8-tetrahydroquinolin-3-ylmethylamino)hexanoic acid;methanesulfonic acid
SMILESCC(C)(C)CCC(NCc1cnc2c(c1)CCCC2)C(=O)O.CS(=O)(=O)O
InChIInChI=1S/C18H28N2O2.CH4O3S/c1-18(2,3)9-8-16(17(21)22)20-12-13-10-14-6-4-5-7-15(14)19-11-13;1-5(2,3)4/h10-11,16,20H,4-9,12H2,1-3H3,(H,21,22);1H3,(H,2,3,4)
InChIKeyXVIJMEJCQUECBQ-UHFFFAOYSA-N
MW400.54 g/mol
LogP2.83
Rot. Bonds6

About 5,5-dimethyl-2-(5,6,7,8-tetrahydroquinolin-3-ylmethylamino)hexanoic acid;methanesulfonic acid

5,5-dimethyl-2-(5,6,7,8-tetrahydroquinolin-3-ylmethylamino)hexanoic acid;methanesulfonic acid (PubChem CID 174219512) has the molecular formula C19H32N2O5S and a molecular weight of 400.54 g/mol. Its IUPAC name is 5,5-dimethyl-2-(5,6,7,8-tetrahydroquinolin-3-ylmethylamino)hexanoic acid;methanesulfonic acid.

Molecular Properties

Compound Name5,5-dimethyl-2-(5,6,7,8-tetrahydroquinolin-3-ylmethylamino)hexanoic acid;methanesulfonic acid
PubChem CID174219512
Molecular FormulaC19H32N2O5S
Molecular Weight400.54 g/mol
Exact Mass400.20
IUPAC Name5,5-dimethyl-2-(5,6,7,8-tetrahydroquinolin-3-ylmethylamino)hexanoic acid;methanesulfonic acid
SMILESCC(C)(C)CCC(NCc1cnc2c(c1)CCCC2)C(=O)O.CS(=O)(=O)O
InChIInChI=1S/C18H28N2O2.CH4O3S/c1-18(2,3)9-8-16(17(21)22)20-12-13-10-14-6-4-5-7-15(14)19-11-13;1-5(2,3)4/h10-11,16,20H,4-9,12H2,1-3H3,(H,21,22);1H3,(H,2,3,4)
InChIKeyXVIJMEJCQUECBQ-UHFFFAOYSA-N
XLogP2.83
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 52.83
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 5,5-dimethyl-2-(5,6,7,8-tetrahydroquinolin-3-ylmethylamino)hexanoic acid;methanesulfonic acid?
The IUPAC name of 5,5-dimethyl-2-(5,6,7,8-tetrahydroquinolin-3-ylmethylamino)hexanoic acid;methanesulfonic acid (CID 174219512) is 5,5-dimethyl-2-(5,6,7,8-tetrahydroquinolin-3-ylmethylamino)hexanoic acid;methanesulfonic acid.
What is the SMILES notation for 5,5-dimethyl-2-(5,6,7,8-tetrahydroquinolin-3-ylmethylamino)hexanoic acid;methanesulfonic acid?
The canonical SMILES for 5,5-dimethyl-2-(5,6,7,8-tetrahydroquinolin-3-ylmethylamino)hexanoic acid;methanesulfonic acid is CC(C)(C)CCC(NCc1cnc2c(c1)CCCC2)C(=O)O.CS(=O)(=O)O.
What is the InChIKey of 5,5-dimethyl-2-(5,6,7,8-tetrahydroquinolin-3-ylmethylamino)hexanoic acid;methanesulfonic acid?
The InChIKey is XVIJMEJCQUECBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2.CH4O3S/c1-18(2,3)9-8-16(17(21)22)20-12-13-10-14-6-4-5-7-15(14)19-11-13;1-5(2,3)4/h10-11,16,20H,4-9,12H2,1-3H3,(H,21,22);1H3,(H,2,3,4).
What are the key properties of 5,5-dimethyl-2-(5,6,7,8-tetrahydroquinolin-3-ylmethylamino)hexanoic acid;methanesulfonic acid?
5,5-dimethyl-2-(5,6,7,8-tetrahydroquinolin-3-ylmethylamino)hexanoic acid;methanesulfonic acid has a molecular weight of 400.54 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(5,6,7,8-tetrahydroquinolin-3-ylmethylamino)hexanoic acid;methanesulfonic acid is sourced from PubChem (CID 174219512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).