2-amino-6-(4-phenylmethoxyphenyl)-4,4-bis(propylsulfanyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile

C26H29N4OS2+ — CID 4176616

IUPAC2-amino-6-(4-phenylmethoxyphenyl)-4,4-bis(propylsulfanyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCCCSC1(SCCC)[NH+]=C(N)C2(C#N)C(c3ccc(OCc4ccccc4)cc3)C12C#N
InChIInChI=1S/C26H28N4OS2/c1-3-14-32-26(33-15-4-2)25(18-28)22(24(25,17-27)23(29)30-26)20-10-12-21(13-11-20)31-16-19-8-6-5-7-9-19/h5-13,22H,3-4,14-16H2,1-2H3,(H2,29,30)/p+1
InChIKeyACJLDQASHGHCPL-UHFFFAOYSA-O
MW477.68 g/mol
LogP3.77
Rot. Bonds10

About 2-amino-6-(4-phenylmethoxyphenyl)-4,4-bis(propylsulfanyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile

2-amino-6-(4-phenylmethoxyphenyl)-4,4-bis(propylsulfanyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (PubChem CID 4176616) has the molecular formula C26H29N4OS2+ and a molecular weight of 477.68 g/mol. Its IUPAC name is 2-amino-6-(4-phenylmethoxyphenyl)-4,4-bis(propylsulfanyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-(4-phenylmethoxyphenyl)-4,4-bis(propylsulfanyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
PubChem CID4176616
Molecular FormulaC26H29N4OS2+
Molecular Weight477.68 g/mol
Exact Mass477.18
IUPAC Name2-amino-6-(4-phenylmethoxyphenyl)-4,4-bis(propylsulfanyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCCCSC1(SCCC)[NH+]=C(N)C2(C#N)C(c3ccc(OCc4ccccc4)cc3)C12C#N
InChIInChI=1S/C26H28N4OS2/c1-3-14-32-26(33-15-4-2)25(18-28)22(24(25,17-27)23(29)30-26)20-10-12-21(13-11-20)31-16-19-8-6-5-7-9-19/h5-13,22H,3-4,14-16H2,1-2H3,(H2,29,30)/p+1
InChIKeyACJLDQASHGHCPL-UHFFFAOYSA-O
XLogP3.77
TPSA96.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.68
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-amino-4,4-bis(ethylsulfanyl)-6-(4-phenylmethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3364407
(1S,5R,6S)-2-amino-4,4-diethoxy-6-(3-phenylmethoxyphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7982442
(1'S,5'R,6'R)-2'-amino-6'-(4-phenylmethoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 7343860
2-amino-6-(4-phenylphenyl)-4,4-bis(propylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3373747
(1S,5R,6R)-2-amino-4,4-diethoxy-6-(3-phenylmethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7982373
(1S,5R,6R)-2-amino-4,4-diethoxy-6-(3-phenoxyphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7982374
1-phenylmethoxy-4-propoxybenzene
CID 10728874
cis-(1R,2S)-1-ethyl-2-(4-phenylmethoxyphenyl)cyclopropan-1-amine
CID 90212958
1-[(1S)-2,2-dichlorocyclopropyl]-4-phenylmethoxybenzene
CID 125154534
4-phenylmethoxyaniline
CID 159966727
(1S,5R,6S)-2-amino-6-(3-bromophenyl)-4,4-diethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7127434
3-(4-phenylmethoxyphenyl)-4-propoxybutanenitrile
CID 142968702

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(4-phenylmethoxyphenyl)-4,4-bis(propylsulfanyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The IUPAC name of 2-amino-6-(4-phenylmethoxyphenyl)-4,4-bis(propylsulfanyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (CID 4176616) is 2-amino-6-(4-phenylmethoxyphenyl)-4,4-bis(propylsulfanyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-(4-phenylmethoxyphenyl)-4,4-bis(propylsulfanyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-(4-phenylmethoxyphenyl)-4,4-bis(propylsulfanyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is CCCSC1(SCCC)[NH+]=C(N)C2(C#N)C(c3ccc(OCc4ccccc4)cc3)C12C#N.
What is the InChIKey of 2-amino-6-(4-phenylmethoxyphenyl)-4,4-bis(propylsulfanyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The InChIKey is ACJLDQASHGHCPL-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H28N4OS2/c1-3-14-32-26(33-15-4-2)25(18-28)22(24(25,17-27)23(29)30-26)20-10-12-21(13-11-20)31-16-19-8-6-5-7-9-19/h5-13,22H,3-4,14-16H2,1-2H3,(H2,29,30)/p+1.
What are the key properties of 2-amino-6-(4-phenylmethoxyphenyl)-4,4-bis(propylsulfanyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
2-amino-6-(4-phenylmethoxyphenyl)-4,4-bis(propylsulfanyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile has a molecular weight of 477.68 g/mol, XLogP of 3.77, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(4-phenylmethoxyphenyl)-4,4-bis(propylsulfanyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is sourced from PubChem (CID 4176616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).