1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid

C27H42ClNO4S — CID 11684921

IUPAC1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
SMILESCC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1.CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2
InChIInChI=1S/C17H26ClN.C10H16O4S/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h6-9,13,16H,5,10-12H2,1-4H3;7H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyJVHWQTNNFIEDNY-UHFFFAOYSA-N
MW512.16 g/mol
LogP6.01
Rot. Bonds7

About 1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid

1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid (PubChem CID 11684921) has the molecular formula C27H42ClNO4S and a molecular weight of 512.16 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
PubChem CID11684921
Molecular FormulaC27H42ClNO4S
Molecular Weight512.16 g/mol
Exact Mass511.25
IUPAC Name1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
SMILESCC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1.CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2
InChIInChI=1S/C17H26ClN.C10H16O4S/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h6-9,13,16H,5,10-12H2,1-4H3;7H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyJVHWQTNNFIEDNY-UHFFFAOYSA-N
XLogP6.01
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.16
LogP ≤ 56.01
H-Bond Donors ≤ 51
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 1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid?
The IUPAC name of 1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid (CID 11684921) is 1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid.
What is the SMILES notation for 1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid?
The canonical SMILES for 1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid is CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1.CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.
What is the InChIKey of 1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid?
The InChIKey is JVHWQTNNFIEDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN.C10H16O4S/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h6-9,13,16H,5,10-12H2,1-4H3;7H,3-6H2,1-2H3,(H,12,13,14).
What are the key properties of 1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid?
1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid has a molecular weight of 512.16 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid is sourced from PubChem (CID 11684921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).