2,5-dimethylhexan-1-amine;[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid

C18H35NO4S — CID 3057429

IUPAC2,5-dimethylhexan-1-amine;[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
SMILESCC(C)CCC(C)CN.CC1(C)C2CC[C@@]1(CS(=O)(=O)O)C(=O)C2
InChIInChI=1S/C10H16O4S.C8H19N/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;1-7(2)4-5-8(3)6-9/h7H,3-6H2,1-2H3,(H,12,13,14);7-8H,4-6,9H2,1-3H3/t7?,10-;/m1./s1
InChIKeyJUXLPLCWVQCIBQ-DLGLCQKISA-N
MW361.55 g/mol
LogP3.29
Rot. Bonds6

About 2,5-dimethylhexan-1-amine;[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid

2,5-dimethylhexan-1-amine;[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid (PubChem CID 3057429) has the molecular formula C18H35NO4S and a molecular weight of 361.55 g/mol. Its IUPAC name is 2,5-dimethylhexan-1-amine;[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid.

Molecular Properties

Compound Name2,5-dimethylhexan-1-amine;[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
PubChem CID3057429
Molecular FormulaC18H35NO4S
Molecular Weight361.55 g/mol
Exact Mass361.23
IUPAC Name2,5-dimethylhexan-1-amine;[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
SMILESCC(C)CCC(C)CN.CC1(C)C2CC[C@@]1(CS(=O)(=O)O)C(=O)C2
InChIInChI=1S/C10H16O4S.C8H19N/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;1-7(2)4-5-8(3)6-9/h7H,3-6H2,1-2H3,(H,12,13,14);7-8H,4-6,9H2,1-3H3/t7?,10-;/m1./s1
InChIKeyJUXLPLCWVQCIBQ-DLGLCQKISA-N
XLogP3.29
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.55
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2,5-dimethylhexan-1-amine;[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
The IUPAC name of 2,5-dimethylhexan-1-amine;[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid (CID 3057429) is 2,5-dimethylhexan-1-amine;[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid.
What is the SMILES notation for 2,5-dimethylhexan-1-amine;[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
The canonical SMILES for 2,5-dimethylhexan-1-amine;[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid is CC(C)CCC(C)CN.CC1(C)C2CC[C@@]1(CS(=O)(=O)O)C(=O)C2.
What is the InChIKey of 2,5-dimethylhexan-1-amine;[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
The InChIKey is JUXLPLCWVQCIBQ-DLGLCQKISA-N. The full InChI is InChI=1S/C10H16O4S.C8H19N/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;1-7(2)4-5-8(3)6-9/h7H,3-6H2,1-2H3,(H,12,13,14);7-8H,4-6,9H2,1-3H3/t7?,10-;/m1./s1.
What are the key properties of 2,5-dimethylhexan-1-amine;[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
2,5-dimethylhexan-1-amine;[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid has a molecular weight of 361.55 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylhexan-1-amine;[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid is sourced from PubChem (CID 3057429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).