(1R,2S,6S,7S)-3-amino-5,5-bis(butylsulfanyl)-4-azoniatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile

C20H29N4S2+ — CID 7460646

IUPAC(1R,2S,6S,7S)-3-amino-5,5-bis(butylsulfanyl)-4-azoniatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile
SMILESCCCCSC1(SCCCC)[NH+]=C(N)[C@@]2(C#N)[C@H]3C=C[C@H](CC3)[C@]12C#N
InChIInChI=1S/C20H28N4S2/c1-3-5-11-25-20(26-12-6-4-2)19(14-22)16-9-7-15(8-10-16)18(19,13-21)17(23)24-20/h7,9,15-16H,3-6,8,10-12H2,1-2H3,(H2,23,24)/p+1/t15-,16+,18+,19-/m0/s1
InChIKeyIKXHYTTVFRPNQZ-ISARSNTHSA-O
MW389.61 g/mol
LogP2.77
Rot. Bonds8

About (1R,2S,6S,7S)-3-amino-5,5-bis(butylsulfanyl)-4-azoniatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile

(1R,2S,6S,7S)-3-amino-5,5-bis(butylsulfanyl)-4-azoniatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile (PubChem CID 7460646) has the molecular formula C20H29N4S2+ and a molecular weight of 389.61 g/mol. Its IUPAC name is (1R,2S,6S,7S)-3-amino-5,5-bis(butylsulfanyl)-4-azoniatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile.

Molecular Properties

Compound Name(1R,2S,6S,7S)-3-amino-5,5-bis(butylsulfanyl)-4-azoniatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile
PubChem CID7460646
Molecular FormulaC20H29N4S2+
Molecular Weight389.61 g/mol
Exact Mass389.18
IUPAC Name(1R,2S,6S,7S)-3-amino-5,5-bis(butylsulfanyl)-4-azoniatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile
SMILESCCCCSC1(SCCCC)[NH+]=C(N)[C@@]2(C#N)[C@H]3C=C[C@H](CC3)[C@]12C#N
InChIInChI=1S/C20H28N4S2/c1-3-5-11-25-20(26-12-6-4-2)19(14-22)16-9-7-15(8-10-16)18(19,13-21)17(23)24-20/h7,9,15-16H,3-6,8,10-12H2,1-2H3,(H2,23,24)/p+1/t15-,16+,18+,19-/m0/s1
InChIKeyIKXHYTTVFRPNQZ-ISARSNTHSA-O
XLogP2.77
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.61
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,6S,7S)-3-amino-5,5-bis(butylsulfanyl)-4-azoniatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile with MolForge

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Related Compounds

(1S,2S,6R,7S)-3-amino-5,5-bis(butylsulfanyl)-4-azatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile
CID 22489753
(1S,2S,6R,7S)-3-amino-5,5-dimethoxy-4-azoniatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile
CID 23351887
2-amino-6-(4-phenylmethoxyphenyl)-4,4-bis(propylsulfanyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 4176616
(1'S,5'R,6'S)-2'-amino-6'-butylspiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8608259
2-amino-4,4-bis(butylsulfanyl)-6-(4-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3365833
2-amino-4,4-bis(butylsulfanyl)-6-(2,4,6-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3384478
(1S,2R,6R,7R)-3-amino-5-oxo-4-azatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile
CID 11879314
2-amino-4,4-bis(butylsulfanyl)-6-(3-phenoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3365144
(1S,5R,6R)-2-amino-4,4-diethoxy-6-pentan-3-yl-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 8610107
2-amino-4,4-bis(ethylsulfanyl)-6-(4-octoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3363533
(1'S,5'R,6'R)-2'-amino-6'-(4-methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 7099615
(1S,5R,6R)-2-amino-4,4-diethoxy-6-(3-phenoxyphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7982374

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7S)-3-amino-5,5-bis(butylsulfanyl)-4-azoniatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile?
The IUPAC name of (1R,2S,6S,7S)-3-amino-5,5-bis(butylsulfanyl)-4-azoniatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile (CID 7460646) is (1R,2S,6S,7S)-3-amino-5,5-bis(butylsulfanyl)-4-azoniatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile.
What is the SMILES notation for (1R,2S,6S,7S)-3-amino-5,5-bis(butylsulfanyl)-4-azoniatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile?
The canonical SMILES for (1R,2S,6S,7S)-3-amino-5,5-bis(butylsulfanyl)-4-azoniatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile is CCCCSC1(SCCCC)[NH+]=C(N)[C@@]2(C#N)[C@H]3C=C[C@H](CC3)[C@]12C#N.
What is the InChIKey of (1R,2S,6S,7S)-3-amino-5,5-bis(butylsulfanyl)-4-azoniatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile?
The InChIKey is IKXHYTTVFRPNQZ-ISARSNTHSA-O. The full InChI is InChI=1S/C20H28N4S2/c1-3-5-11-25-20(26-12-6-4-2)19(14-22)16-9-7-15(8-10-16)18(19,13-21)17(23)24-20/h7,9,15-16H,3-6,8,10-12H2,1-2H3,(H2,23,24)/p+1/t15-,16+,18+,19-/m0/s1.
What are the key properties of (1R,2S,6S,7S)-3-amino-5,5-bis(butylsulfanyl)-4-azoniatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile?
(1R,2S,6S,7S)-3-amino-5,5-bis(butylsulfanyl)-4-azoniatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile has a molecular weight of 389.61 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7S)-3-amino-5,5-bis(butylsulfanyl)-4-azoniatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile is sourced from PubChem (CID 7460646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).