N-octyl-4-octylsulfanylaniline;hydrochloride

C22H40ClNS — CID 45049675

IUPACN-octyl-4-octylsulfanylaniline;hydrochloride
SMILESCCCCCCCCNc1ccc(SCCCCCCCC)cc1.Cl
InChIInChI=1S/C22H39NS.ClH/c1-3-5-7-9-11-13-19-23-21-15-17-22(18-16-21)24-20-14-12-10-8-6-4-2;/h15-18,23H,3-14,19-20H2,1-2H3;1H
InChIKeyHKHQRQRFOQNYIQ-UHFFFAOYSA-N
MW386.09 g/mol
LogP8.33
Rot. Bonds16

About N-octyl-4-octylsulfanylaniline;hydrochloride

N-octyl-4-octylsulfanylaniline;hydrochloride (PubChem CID 45049675) has the molecular formula C22H40ClNS and a molecular weight of 386.09 g/mol. Its IUPAC name is N-octyl-4-octylsulfanylaniline;hydrochloride.

Molecular Properties

Compound NameN-octyl-4-octylsulfanylaniline;hydrochloride
PubChem CID45049675
Molecular FormulaC22H40ClNS
Molecular Weight386.09 g/mol
Exact Mass385.26
IUPAC NameN-octyl-4-octylsulfanylaniline;hydrochloride
SMILESCCCCCCCCNc1ccc(SCCCCCCCC)cc1.Cl
InChIInChI=1S/C22H39NS.ClH/c1-3-5-7-9-11-13-19-23-21-15-17-22(18-16-21)24-20-14-12-10-8-6-4-2;/h15-18,23H,3-14,19-20H2,1-2H3;1H
InChIKeyHKHQRQRFOQNYIQ-UHFFFAOYSA-N
XLogP8.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.09
LogP ≤ 58.33
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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Related Compounds

1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387626
4-fluoro-N-heptylaniline
CID 43129312
4-methyl-N-octylaniline
CID 11816856
1-dodecylsulfanyl-4-methylsulfanylbenzene
CID 146260586
1-heptylsulfanyl-4-(trifluoromethyl)benzene
CID 167002826
N-nonadecylaniline
CID 54509054
N-(4-pyridin-4-ylsulfanylbutyl)octan-1-amine
CID 19079129
1-ethylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387966
1-methyl-4-(4-octylsulfanylphenyl)benzene
CID 70387614
N-heptylaniline;hydrate
CID 174886464
nickel;octylsulfanylbenzene
CID 157277722
4-pentylsulfanylbenzenethiol
CID 69215525

Frequently Asked Questions

What is the IUPAC name of N-octyl-4-octylsulfanylaniline;hydrochloride?
The IUPAC name of N-octyl-4-octylsulfanylaniline;hydrochloride (CID 45049675) is N-octyl-4-octylsulfanylaniline;hydrochloride.
What is the SMILES notation for N-octyl-4-octylsulfanylaniline;hydrochloride?
The canonical SMILES for N-octyl-4-octylsulfanylaniline;hydrochloride is CCCCCCCCNc1ccc(SCCCCCCCC)cc1.Cl.
What is the InChIKey of N-octyl-4-octylsulfanylaniline;hydrochloride?
The InChIKey is HKHQRQRFOQNYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NS.ClH/c1-3-5-7-9-11-13-19-23-21-15-17-22(18-16-21)24-20-14-12-10-8-6-4-2;/h15-18,23H,3-14,19-20H2,1-2H3;1H.
What are the key properties of N-octyl-4-octylsulfanylaniline;hydrochloride?
N-octyl-4-octylsulfanylaniline;hydrochloride has a molecular weight of 386.09 g/mol, XLogP of 8.33, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-octyl-4-octylsulfanylaniline;hydrochloride is sourced from PubChem (CID 45049675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).