N-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)sulfanyl]ethyl]-3,7-dimethyloctan-1-amine

C23H45NS — CID 123228481

IUPACN-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)sulfanyl]ethyl]-3,7-dimethyloctan-1-amine
SMILESCC(C)CCCC(C)CCNCCSC1C(C)CC2CC(C)CC1C2
InChIInChI=1S/C23H45NS/c1-17(2)7-6-8-18(3)9-10-24-11-12-25-23-20(5)15-21-13-19(4)14-22(23)16-21/h17-24H,6-16H2,1-5H3
InChIKeyOIJRMQYSVPCXLJ-UHFFFAOYSA-N
MW367.69 g/mol
LogP6.62
Rot. Bonds11

About N-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)sulfanyl]ethyl]-3,7-dimethyloctan-1-amine

N-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)sulfanyl]ethyl]-3,7-dimethyloctan-1-amine (PubChem CID 123228481) has the molecular formula C23H45NS and a molecular weight of 367.69 g/mol. Its IUPAC name is N-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)sulfanyl]ethyl]-3,7-dimethyloctan-1-amine.

Molecular Properties

Compound NameN-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)sulfanyl]ethyl]-3,7-dimethyloctan-1-amine
PubChem CID123228481
Molecular FormulaC23H45NS
Molecular Weight367.69 g/mol
Exact Mass367.33
IUPAC NameN-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)sulfanyl]ethyl]-3,7-dimethyloctan-1-amine
SMILESCC(C)CCCC(C)CCNCCSC1C(C)CC2CC(C)CC1C2
InChIInChI=1S/C23H45NS/c1-17(2)7-6-8-18(3)9-10-24-11-12-25-23-20(5)15-21-13-19(4)14-22(23)16-21/h17-24H,6-16H2,1-5H3
InChIKeyOIJRMQYSVPCXLJ-UHFFFAOYSA-N
XLogP6.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.69
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)sulfanyl]ethyl]-3,7-dimethyloctan-1-amine?
The IUPAC name of N-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)sulfanyl]ethyl]-3,7-dimethyloctan-1-amine (CID 123228481) is N-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)sulfanyl]ethyl]-3,7-dimethyloctan-1-amine.
What is the SMILES notation for N-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)sulfanyl]ethyl]-3,7-dimethyloctan-1-amine?
The canonical SMILES for N-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)sulfanyl]ethyl]-3,7-dimethyloctan-1-amine is CC(C)CCCC(C)CCNCCSC1C(C)CC2CC(C)CC1C2.
What is the InChIKey of N-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)sulfanyl]ethyl]-3,7-dimethyloctan-1-amine?
The InChIKey is OIJRMQYSVPCXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45NS/c1-17(2)7-6-8-18(3)9-10-24-11-12-25-23-20(5)15-21-13-19(4)14-22(23)16-21/h17-24H,6-16H2,1-5H3.
What are the key properties of N-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)sulfanyl]ethyl]-3,7-dimethyloctan-1-amine?
N-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)sulfanyl]ethyl]-3,7-dimethyloctan-1-amine has a molecular weight of 367.69 g/mol, XLogP of 6.62, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)sulfanyl]ethyl]-3,7-dimethyloctan-1-amine is sourced from PubChem (CID 123228481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).