4-cyclohexyl-N-[2-[2-(4-cyclohexylbutylamino)ethylsulfonylsulfanyl]ethyl]butan-1-amine;hydrochloride

C24H49ClN2O2S2 — CID 54601941

IUPAC4-cyclohexyl-N-[2-[2-(4-cyclohexylbutylamino)ethylsulfonylsulfanyl]ethyl]butan-1-amine;hydrochloride
SMILESCl.O=S(=O)(CCNCCCCC1CCCCC1)SCCNCCCCC1CCCCC1
InChIInChI=1S/C24H48N2O2S2.ClH/c27-30(28,22-20-26-18-10-8-16-24-13-5-2-6-14-24)29-21-19-25-17-9-7-15-23-11-3-1-4-12-23;/h23-26H,1-22H2;1H
InChIKeyALXTYWHNGUGXRC-UHFFFAOYSA-N
MW497.26 g/mol
LogP6.15
Rot. Bonds17

About 4-cyclohexyl-N-[2-[2-(4-cyclohexylbutylamino)ethylsulfonylsulfanyl]ethyl]butan-1-amine;hydrochloride

4-cyclohexyl-N-[2-[2-(4-cyclohexylbutylamino)ethylsulfonylsulfanyl]ethyl]butan-1-amine;hydrochloride (PubChem CID 54601941) has the molecular formula C24H49ClN2O2S2 and a molecular weight of 497.26 g/mol. Its IUPAC name is 4-cyclohexyl-N-[2-[2-(4-cyclohexylbutylamino)ethylsulfonylsulfanyl]ethyl]butan-1-amine;hydrochloride.

Molecular Properties

Compound Name4-cyclohexyl-N-[2-[2-(4-cyclohexylbutylamino)ethylsulfonylsulfanyl]ethyl]butan-1-amine;hydrochloride
PubChem CID54601941
Molecular FormulaC24H49ClN2O2S2
Molecular Weight497.26 g/mol
Exact Mass496.29
IUPAC Name4-cyclohexyl-N-[2-[2-(4-cyclohexylbutylamino)ethylsulfonylsulfanyl]ethyl]butan-1-amine;hydrochloride
SMILESCl.O=S(=O)(CCNCCCCC1CCCCC1)SCCNCCCCC1CCCCC1
InChIInChI=1S/C24H48N2O2S2.ClH/c27-30(28,22-20-26-18-10-8-16-24-13-5-2-6-14-24)29-21-19-25-17-9-7-15-23-11-3-1-4-12-23;/h23-26H,1-22H2;1H
InChIKeyALXTYWHNGUGXRC-UHFFFAOYSA-N
XLogP6.15
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.26
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-N-[2-[2-(4-cyclohexylbutylamino)ethylsulfonylsulfanyl]ethyl]butan-1-amine;hydrochloride?
The IUPAC name of 4-cyclohexyl-N-[2-[2-(4-cyclohexylbutylamino)ethylsulfonylsulfanyl]ethyl]butan-1-amine;hydrochloride (CID 54601941) is 4-cyclohexyl-N-[2-[2-(4-cyclohexylbutylamino)ethylsulfonylsulfanyl]ethyl]butan-1-amine;hydrochloride.
What is the SMILES notation for 4-cyclohexyl-N-[2-[2-(4-cyclohexylbutylamino)ethylsulfonylsulfanyl]ethyl]butan-1-amine;hydrochloride?
The canonical SMILES for 4-cyclohexyl-N-[2-[2-(4-cyclohexylbutylamino)ethylsulfonylsulfanyl]ethyl]butan-1-amine;hydrochloride is Cl.O=S(=O)(CCNCCCCC1CCCCC1)SCCNCCCCC1CCCCC1.
What is the InChIKey of 4-cyclohexyl-N-[2-[2-(4-cyclohexylbutylamino)ethylsulfonylsulfanyl]ethyl]butan-1-amine;hydrochloride?
The InChIKey is ALXTYWHNGUGXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48N2O2S2.ClH/c27-30(28,22-20-26-18-10-8-16-24-13-5-2-6-14-24)29-21-19-25-17-9-7-15-23-11-3-1-4-12-23;/h23-26H,1-22H2;1H.
What are the key properties of 4-cyclohexyl-N-[2-[2-(4-cyclohexylbutylamino)ethylsulfonylsulfanyl]ethyl]butan-1-amine;hydrochloride?
4-cyclohexyl-N-[2-[2-(4-cyclohexylbutylamino)ethylsulfonylsulfanyl]ethyl]butan-1-amine;hydrochloride has a molecular weight of 497.26 g/mol, XLogP of 6.15, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-N-[2-[2-(4-cyclohexylbutylamino)ethylsulfonylsulfanyl]ethyl]butan-1-amine;hydrochloride is sourced from PubChem (CID 54601941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).