N-[2-(2-adamantylsulfanyl)ethyl]-3,7-dimethylocta-2,6-dien-1-amine

C22H37NS — CID 123579262

IUPACN-[2-(2-adamantylsulfanyl)ethyl]-3,7-dimethylocta-2,6-dien-1-amine
SMILESCC(C)=CCCC(C)=CCNCCSC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H37NS/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-23H,4,6,8-15H2,1-3H3
InChIKeyAJPZFHFFGXDHNV-UHFFFAOYSA-N
MW347.61 g/mol
LogP5.83
Rot. Bonds9

About N-[2-(2-adamantylsulfanyl)ethyl]-3,7-dimethylocta-2,6-dien-1-amine

N-[2-(2-adamantylsulfanyl)ethyl]-3,7-dimethylocta-2,6-dien-1-amine (PubChem CID 123579262) has the molecular formula C22H37NS and a molecular weight of 347.61 g/mol. Its IUPAC name is N-[2-(2-adamantylsulfanyl)ethyl]-3,7-dimethylocta-2,6-dien-1-amine.

Molecular Properties

Compound NameN-[2-(2-adamantylsulfanyl)ethyl]-3,7-dimethylocta-2,6-dien-1-amine
PubChem CID123579262
Molecular FormulaC22H37NS
Molecular Weight347.61 g/mol
Exact Mass347.26
IUPAC NameN-[2-(2-adamantylsulfanyl)ethyl]-3,7-dimethylocta-2,6-dien-1-amine
SMILESCC(C)=CCCC(C)=CCNCCSC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H37NS/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-23H,4,6,8-15H2,1-3H3
InChIKeyAJPZFHFFGXDHNV-UHFFFAOYSA-N
XLogP5.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.61
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E)-N-[2-(2-adamantylsulfanyl)ethyl]-3,7-dimethylocta-2,6-dien-1-amine
CID 117951426
2-(2-adamantylsulfanyl)-N-(3,7-dimethylocta-2,6-dienyl)acetamide
CID 123625261
N-[2-(2,6-dimethyl-4-propylcyclohex-3-en-1-yl)sulfanylethyl]-3,7-dimethylocta-2,6-dien-1-amine
CID 123631164
N-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)sulfanyl]ethyl]-3,7-dimethylocta-2,6-dien-1-amine
CID 123706253

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-adamantylsulfanyl)ethyl]-3,7-dimethylocta-2,6-dien-1-amine?
The IUPAC name of N-[2-(2-adamantylsulfanyl)ethyl]-3,7-dimethylocta-2,6-dien-1-amine (CID 123579262) is N-[2-(2-adamantylsulfanyl)ethyl]-3,7-dimethylocta-2,6-dien-1-amine.
What is the SMILES notation for N-[2-(2-adamantylsulfanyl)ethyl]-3,7-dimethylocta-2,6-dien-1-amine?
The canonical SMILES for N-[2-(2-adamantylsulfanyl)ethyl]-3,7-dimethylocta-2,6-dien-1-amine is CC(C)=CCCC(C)=CCNCCSC1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-[2-(2-adamantylsulfanyl)ethyl]-3,7-dimethylocta-2,6-dien-1-amine?
The InChIKey is AJPZFHFFGXDHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NS/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-23H,4,6,8-15H2,1-3H3.
What are the key properties of N-[2-(2-adamantylsulfanyl)ethyl]-3,7-dimethylocta-2,6-dien-1-amine?
N-[2-(2-adamantylsulfanyl)ethyl]-3,7-dimethylocta-2,6-dien-1-amine has a molecular weight of 347.61 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-adamantylsulfanyl)ethyl]-3,7-dimethylocta-2,6-dien-1-amine is sourced from PubChem (CID 123579262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).