N-[(1S)-1-phenylethyl]-N-[(N-[(1S)-1-phenylethyl]anilino)disulfanyl]aniline

C28H28N2S2 — CID 59444440

IUPACN-[(1S)-1-phenylethyl]-N-[(N-[(1S)-1-phenylethyl]anilino)disulfanyl]aniline
SMILESC[C@@H](c1ccccc1)N(SSN(c1ccccc1)[C@@H](C)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H28N2S2/c1-23(25-15-7-3-8-16-25)29(27-19-11-5-12-20-27)31-32-30(28-21-13-6-14-22-28)24(2)26-17-9-4-10-18-26/h3-24H,1-2H3/t23-,24-/m0/s1
InChIKeyRVHOWSIIQKRQKK-ZEQRLZLVSA-N
MW456.68 g/mol
LogP8.73
Rot. Bonds9

About N-[(1S)-1-phenylethyl]-N-[(N-[(1S)-1-phenylethyl]anilino)disulfanyl]aniline

N-[(1S)-1-phenylethyl]-N-[(N-[(1S)-1-phenylethyl]anilino)disulfanyl]aniline (PubChem CID 59444440) has the molecular formula C28H28N2S2 and a molecular weight of 456.68 g/mol. Its IUPAC name is N-[(1S)-1-phenylethyl]-N-[(N-[(1S)-1-phenylethyl]anilino)disulfanyl]aniline.

Molecular Properties

Compound NameN-[(1S)-1-phenylethyl]-N-[(N-[(1S)-1-phenylethyl]anilino)disulfanyl]aniline
PubChem CID59444440
Molecular FormulaC28H28N2S2
Molecular Weight456.68 g/mol
Exact Mass456.17
IUPAC NameN-[(1S)-1-phenylethyl]-N-[(N-[(1S)-1-phenylethyl]anilino)disulfanyl]aniline
SMILESC[C@@H](c1ccccc1)N(SSN(c1ccccc1)[C@@H](C)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H28N2S2/c1-23(25-15-7-3-8-16-25)29(27-19-11-5-12-20-27)31-32-30(28-21-13-6-14-22-28)24(2)26-17-9-4-10-18-26/h3-24H,1-2H3/t23-,24-/m0/s1
InChIKeyRVHOWSIIQKRQKK-ZEQRLZLVSA-N
XLogP8.73
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.68
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-phenyl-N,N-bis[(1R)-1-phenylethyl]ethanamine;(1S)-1-phenyl-N,N-bis[(1S)-1-phenylethyl]ethanamine
CID 139197887
CID 100998322
CID 100998322
4-N-phenyl-4-N-(1-phenylethyl)benzene-1,4-diamine
CID 67775594
(1S)-N,N-dimethyl-1-phenylethanamine
CID 2724276
N-(1-chloroethyl)-N-(1-phenylethyl)aniline
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N-(2-phenylethenyl)-N-(1-phenylethyl)aniline
CID 175095335
(1S)-N,N-dimethyl-1-phenylethanamine;hydrochloride
CID 141121906
(2R,3R)-2-N,2-N,3-N,3-N-tetraphenylbutane-2,3-diamine
CID 139888641
N-[(1S)-1-phenylethyl]-N-triphenylsilylaniline
CID 132609803
(1R)-N-methanidyl-N-methyl-1-phenylethanamine
CID 59297896
4-methyl-N-[(1R)-1-phenylethyl]-N-[(1S)-1-phenylethyl]aniline
CID 50900534
N-ethyl-N-methylsulfanyl-1-phenylethanamine
CID 123514659

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-phenylethyl]-N-[(N-[(1S)-1-phenylethyl]anilino)disulfanyl]aniline?
The IUPAC name of N-[(1S)-1-phenylethyl]-N-[(N-[(1S)-1-phenylethyl]anilino)disulfanyl]aniline (CID 59444440) is N-[(1S)-1-phenylethyl]-N-[(N-[(1S)-1-phenylethyl]anilino)disulfanyl]aniline.
What is the SMILES notation for N-[(1S)-1-phenylethyl]-N-[(N-[(1S)-1-phenylethyl]anilino)disulfanyl]aniline?
The canonical SMILES for N-[(1S)-1-phenylethyl]-N-[(N-[(1S)-1-phenylethyl]anilino)disulfanyl]aniline is C[C@@H](c1ccccc1)N(SSN(c1ccccc1)[C@@H](C)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(1S)-1-phenylethyl]-N-[(N-[(1S)-1-phenylethyl]anilino)disulfanyl]aniline?
The InChIKey is RVHOWSIIQKRQKK-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H28N2S2/c1-23(25-15-7-3-8-16-25)29(27-19-11-5-12-20-27)31-32-30(28-21-13-6-14-22-28)24(2)26-17-9-4-10-18-26/h3-24H,1-2H3/t23-,24-/m0/s1.
What are the key properties of N-[(1S)-1-phenylethyl]-N-[(N-[(1S)-1-phenylethyl]anilino)disulfanyl]aniline?
N-[(1S)-1-phenylethyl]-N-[(N-[(1S)-1-phenylethyl]anilino)disulfanyl]aniline has a molecular weight of 456.68 g/mol, XLogP of 8.73, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-phenylethyl]-N-[(N-[(1S)-1-phenylethyl]anilino)disulfanyl]aniline is sourced from PubChem (CID 59444440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).