N-decan-4-yl-4-[[4-(decan-4-ylamino)phenyl]disulfanyl]aniline

C32H52N2S2 — CID 88842040

IUPACN-decan-4-yl-4-[[4-(decan-4-ylamino)phenyl]disulfanyl]aniline
SMILESCCCCCCC(CCC)Nc1ccc(SSc2ccc(NC(CCC)CCCCCC)cc2)cc1
InChIInChI=1S/C32H52N2S2/c1-5-9-11-13-17-27(15-7-3)33-29-19-23-31(24-20-29)35-36-32-25-21-30(22-26-32)34-28(16-8-4)18-14-12-10-6-2/h19-28,33-34H,5-18H2,1-4H3
InChIKeyCQWPIWKFUGDJCP-UHFFFAOYSA-N
MW528.92 g/mol
LogP11.59
Rot. Bonds21

About N-decan-4-yl-4-[[4-(decan-4-ylamino)phenyl]disulfanyl]aniline

N-decan-4-yl-4-[[4-(decan-4-ylamino)phenyl]disulfanyl]aniline (PubChem CID 88842040) has the molecular formula C32H52N2S2 and a molecular weight of 528.92 g/mol. Its IUPAC name is N-decan-4-yl-4-[[4-(decan-4-ylamino)phenyl]disulfanyl]aniline.

Molecular Properties

Compound NameN-decan-4-yl-4-[[4-(decan-4-ylamino)phenyl]disulfanyl]aniline
PubChem CID88842040
Molecular FormulaC32H52N2S2
Molecular Weight528.92 g/mol
Exact Mass528.36
IUPAC NameN-decan-4-yl-4-[[4-(decan-4-ylamino)phenyl]disulfanyl]aniline
SMILESCCCCCCC(CCC)Nc1ccc(SSc2ccc(NC(CCC)CCCCCC)cc2)cc1
InChIInChI=1S/C32H52N2S2/c1-5-9-11-13-17-27(15-7-3)33-29-19-23-31(24-20-29)35-36-32-25-21-30(22-26-32)34-28(16-8-4)18-14-12-10-6-2/h19-28,33-34H,5-18H2,1-4H3
InChIKeyCQWPIWKFUGDJCP-UHFFFAOYSA-N
XLogP11.59
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.92
LogP ≤ 511.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-decan-4-yl-4-[[4-(decan-4-ylamino)phenyl]disulfanyl]aniline?
The IUPAC name of N-decan-4-yl-4-[[4-(decan-4-ylamino)phenyl]disulfanyl]aniline (CID 88842040) is N-decan-4-yl-4-[[4-(decan-4-ylamino)phenyl]disulfanyl]aniline.
What is the SMILES notation for N-decan-4-yl-4-[[4-(decan-4-ylamino)phenyl]disulfanyl]aniline?
The canonical SMILES for N-decan-4-yl-4-[[4-(decan-4-ylamino)phenyl]disulfanyl]aniline is CCCCCCC(CCC)Nc1ccc(SSc2ccc(NC(CCC)CCCCCC)cc2)cc1.
What is the InChIKey of N-decan-4-yl-4-[[4-(decan-4-ylamino)phenyl]disulfanyl]aniline?
The InChIKey is CQWPIWKFUGDJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52N2S2/c1-5-9-11-13-17-27(15-7-3)33-29-19-23-31(24-20-29)35-36-32-25-21-30(22-26-32)34-28(16-8-4)18-14-12-10-6-2/h19-28,33-34H,5-18H2,1-4H3.
What are the key properties of N-decan-4-yl-4-[[4-(decan-4-ylamino)phenyl]disulfanyl]aniline?
N-decan-4-yl-4-[[4-(decan-4-ylamino)phenyl]disulfanyl]aniline has a molecular weight of 528.92 g/mol, XLogP of 11.59, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-decan-4-yl-4-[[4-(decan-4-ylamino)phenyl]disulfanyl]aniline is sourced from PubChem (CID 88842040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).