[[(2S,3R)-1-(benzylamino)-3-ethenyl-3,7-dimethyl-1-oxooct-6-en-2-yl]amino]-tert-butyl-oxidosulfanium

C23H36N2O2S — CID 164673983

IUPAC[[(2S,3R)-1-(benzylamino)-3-ethenyl-3,7-dimethyl-1-oxooct-6-en-2-yl]amino]-tert-butyl-oxidosulfanium
SMILESC=C[C@@](C)(CCC=C(C)C)[C@H](N[S+]([O-])C(C)(C)C)C(=O)NCc1ccccc1
InChIInChI=1S/C23H36N2O2S/c1-8-23(7,16-12-13-18(2)3)20(25-28(27)22(4,5)6)21(26)24-17-19-14-10-9-11-15-19/h8-11,13-15,20,25H,1,12,16-17H2,2-7H3,(H,24,26)/t20-,23+,28?/m1/s1
InChIKeyUXRCGFHLBNNAHB-KTOGENSVSA-N
MW404.62 g/mol
LogP4.66
Rot. Bonds10

About [[(2S,3R)-1-(benzylamino)-3-ethenyl-3,7-dimethyl-1-oxooct-6-en-2-yl]amino]-tert-butyl-oxidosulfanium

[[(2S,3R)-1-(benzylamino)-3-ethenyl-3,7-dimethyl-1-oxooct-6-en-2-yl]amino]-tert-butyl-oxidosulfanium (PubChem CID 164673983) has the molecular formula C23H36N2O2S and a molecular weight of 404.62 g/mol. Its IUPAC name is [[(2S,3R)-1-(benzylamino)-3-ethenyl-3,7-dimethyl-1-oxooct-6-en-2-yl]amino]-tert-butyl-oxidosulfanium.

Molecular Properties

Compound Name[[(2S,3R)-1-(benzylamino)-3-ethenyl-3,7-dimethyl-1-oxooct-6-en-2-yl]amino]-tert-butyl-oxidosulfanium
PubChem CID164673983
Molecular FormulaC23H36N2O2S
Molecular Weight404.62 g/mol
Exact Mass404.25
IUPAC Name[[(2S,3R)-1-(benzylamino)-3-ethenyl-3,7-dimethyl-1-oxooct-6-en-2-yl]amino]-tert-butyl-oxidosulfanium
SMILESC=C[C@@](C)(CCC=C(C)C)[C@H](N[S+]([O-])C(C)(C)C)C(=O)NCc1ccccc1
InChIInChI=1S/C23H36N2O2S/c1-8-23(7,16-12-13-18(2)3)20(25-28(27)22(4,5)6)21(26)24-17-19-14-10-9-11-15-19/h8-11,13-15,20,25H,1,12,16-17H2,2-7H3,(H,24,26)/t20-,23+,28?/m1/s1
InChIKeyUXRCGFHLBNNAHB-KTOGENSVSA-N
XLogP4.66
TPSA64.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.62
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,2S)-2-ethenyl-2,6-dimethyl-1-phenylhept-5-en-1-ol
CID 12809100
(2R)-2-acetamido-N-benzyl-3,3-dimethylbutanamide
CID 53364150
3,7-dimethylocta-1,6-dien-3-yl 2-phenylacetate;3-ethenyl-3,7-dimethyl-2-phenyloct-6-enoic acid
CID 175834333
(4S)-N-benzyl-4,8-dimethyl-2-oxonon-7-enamide
CID 24776967
3-ethenyl-2-ethyl-3,7-dimethyloct-6-enoic acid
CID 14910872
3,3-bis(3,7-dimethylocta-1,6-dien-3-yloxy)propylbenzene
CID 3020316
N-benzyl-2-phenylsulfanylbutanamide
CID 86913040
(2S)-2-(benzylamino)-3,3-dimethylpent-4-enoic acid
CID 124634017
(2S,3R)-2-(benzylamino)-3,7-dimethyloct-6-ene-1,3-diol;hydrochloride
CID 24858586
2-acetamido-N-benzyl-2-(hydroxyamino)acetamide
CID 14860703
N-benzyl-2-methylpropanamide;methane
CID 160760567
[2-(benzylamino)-2-oxo-1-phenylethyl] thiocyanate
CID 135051211

Frequently Asked Questions

What is the IUPAC name of [[(2S,3R)-1-(benzylamino)-3-ethenyl-3,7-dimethyl-1-oxooct-6-en-2-yl]amino]-tert-butyl-oxidosulfanium?
The IUPAC name of [[(2S,3R)-1-(benzylamino)-3-ethenyl-3,7-dimethyl-1-oxooct-6-en-2-yl]amino]-tert-butyl-oxidosulfanium (CID 164673983) is [[(2S,3R)-1-(benzylamino)-3-ethenyl-3,7-dimethyl-1-oxooct-6-en-2-yl]amino]-tert-butyl-oxidosulfanium.
What is the SMILES notation for [[(2S,3R)-1-(benzylamino)-3-ethenyl-3,7-dimethyl-1-oxooct-6-en-2-yl]amino]-tert-butyl-oxidosulfanium?
The canonical SMILES for [[(2S,3R)-1-(benzylamino)-3-ethenyl-3,7-dimethyl-1-oxooct-6-en-2-yl]amino]-tert-butyl-oxidosulfanium is C=C[C@@](C)(CCC=C(C)C)[C@H](N[S+]([O-])C(C)(C)C)C(=O)NCc1ccccc1.
What is the InChIKey of [[(2S,3R)-1-(benzylamino)-3-ethenyl-3,7-dimethyl-1-oxooct-6-en-2-yl]amino]-tert-butyl-oxidosulfanium?
The InChIKey is UXRCGFHLBNNAHB-KTOGENSVSA-N. The full InChI is InChI=1S/C23H36N2O2S/c1-8-23(7,16-12-13-18(2)3)20(25-28(27)22(4,5)6)21(26)24-17-19-14-10-9-11-15-19/h8-11,13-15,20,25H,1,12,16-17H2,2-7H3,(H,24,26)/t20-,23+,28?/m1/s1.
What are the key properties of [[(2S,3R)-1-(benzylamino)-3-ethenyl-3,7-dimethyl-1-oxooct-6-en-2-yl]amino]-tert-butyl-oxidosulfanium?
[[(2S,3R)-1-(benzylamino)-3-ethenyl-3,7-dimethyl-1-oxooct-6-en-2-yl]amino]-tert-butyl-oxidosulfanium has a molecular weight of 404.62 g/mol, XLogP of 4.66, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,3R)-1-(benzylamino)-3-ethenyl-3,7-dimethyl-1-oxooct-6-en-2-yl]amino]-tert-butyl-oxidosulfanium is sourced from PubChem (CID 164673983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).