3,7-dimethyl-N-[2-(2-tricyclo[3.3.1.03,7]nonanylsulfonyl)ethyl]octan-1-amine

C21H39NO2S — CID 123437021

IUPAC3,7-dimethyl-N-[2-(2-tricyclo[3.3.1.03,7]nonanylsulfonyl)ethyl]octan-1-amine
SMILESCC(C)CCCC(C)CCNCCS(=O)(=O)C1C2CC3CC(C2)C1C3
InChIInChI=1S/C21H39NO2S/c1-15(2)5-4-6-16(3)7-8-22-9-10-25(23,24)21-19-12-17-11-18(14-19)20(21)13-17/h15-22H,4-14H2,1-3H3
InChIKeyXEHCEILUMGCSCK-UHFFFAOYSA-N
MW369.62 g/mol
LogP4.28
Rot. Bonds11

About 3,7-dimethyl-N-[2-(2-tricyclo[3.3.1.03,7]nonanylsulfonyl)ethyl]octan-1-amine

3,7-dimethyl-N-[2-(2-tricyclo[3.3.1.03,7]nonanylsulfonyl)ethyl]octan-1-amine (PubChem CID 123437021) has the molecular formula C21H39NO2S and a molecular weight of 369.62 g/mol. Its IUPAC name is 3,7-dimethyl-N-[2-(2-tricyclo[3.3.1.03,7]nonanylsulfonyl)ethyl]octan-1-amine.

Molecular Properties

Compound Name3,7-dimethyl-N-[2-(2-tricyclo[3.3.1.03,7]nonanylsulfonyl)ethyl]octan-1-amine
PubChem CID123437021
Molecular FormulaC21H39NO2S
Molecular Weight369.62 g/mol
Exact Mass369.27
IUPAC Name3,7-dimethyl-N-[2-(2-tricyclo[3.3.1.03,7]nonanylsulfonyl)ethyl]octan-1-amine
SMILESCC(C)CCCC(C)CCNCCS(=O)(=O)C1C2CC3CC(C2)C1C3
InChIInChI=1S/C21H39NO2S/c1-15(2)5-4-6-16(3)7-8-22-9-10-25(23,24)21-19-12-17-11-18(14-19)20(21)13-17/h15-22H,4-14H2,1-3H3
InChIKeyXEHCEILUMGCSCK-UHFFFAOYSA-N
XLogP4.28
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.62
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-N-[2-(2-tricyclo[3.3.1.03,7]nonanylsulfonyl)ethyl]octan-1-amine?
The IUPAC name of 3,7-dimethyl-N-[2-(2-tricyclo[3.3.1.03,7]nonanylsulfonyl)ethyl]octan-1-amine (CID 123437021) is 3,7-dimethyl-N-[2-(2-tricyclo[3.3.1.03,7]nonanylsulfonyl)ethyl]octan-1-amine.
What is the SMILES notation for 3,7-dimethyl-N-[2-(2-tricyclo[3.3.1.03,7]nonanylsulfonyl)ethyl]octan-1-amine?
The canonical SMILES for 3,7-dimethyl-N-[2-(2-tricyclo[3.3.1.03,7]nonanylsulfonyl)ethyl]octan-1-amine is CC(C)CCCC(C)CCNCCS(=O)(=O)C1C2CC3CC(C2)C1C3.
What is the InChIKey of 3,7-dimethyl-N-[2-(2-tricyclo[3.3.1.03,7]nonanylsulfonyl)ethyl]octan-1-amine?
The InChIKey is XEHCEILUMGCSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO2S/c1-15(2)5-4-6-16(3)7-8-22-9-10-25(23,24)21-19-12-17-11-18(14-19)20(21)13-17/h15-22H,4-14H2,1-3H3.
What are the key properties of 3,7-dimethyl-N-[2-(2-tricyclo[3.3.1.03,7]nonanylsulfonyl)ethyl]octan-1-amine?
3,7-dimethyl-N-[2-(2-tricyclo[3.3.1.03,7]nonanylsulfonyl)ethyl]octan-1-amine has a molecular weight of 369.62 g/mol, XLogP of 4.28, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-N-[2-(2-tricyclo[3.3.1.03,7]nonanylsulfonyl)ethyl]octan-1-amine is sourced from PubChem (CID 123437021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).