(E,5R)-3-hydroxy-1-methoxy-6,6-dimethyl-5-[[(S)-(4-methylphenyl)sulfinyl]amino]-1-oxohept-2-ene-2-diazonium

C17H24N3O4S+ — CID 54686866

IUPAC(E,5R)-3-hydroxy-1-methoxy-6,6-dimethyl-5-[[(S)-(4-methylphenyl)sulfinyl]amino]-1-oxohept-2-ene-2-diazonium
SMILESCOC(=O)/C([N+]#N)=C(\O)C[C@@H](N[S@@](=O)c1ccc(C)cc1)C(C)(C)C
InChIInChI=1S/C17H23N3O4S/c1-11-6-8-12(9-7-11)25(23)20-14(17(2,3)4)10-13(21)15(19-18)16(22)24-5/h6-9,14,20H,10H2,1-5H3/p+1/t14-,25+/m1/s1
InChIKeyLVJNPSJEVWTJND-PWECECGKSA-O
MW366.46 g/mol
LogP3.21
Rot. Bonds6

About (E,5R)-3-hydroxy-1-methoxy-6,6-dimethyl-5-[[(S)-(4-methylphenyl)sulfinyl]amino]-1-oxohept-2-ene-2-diazonium

(E,5R)-3-hydroxy-1-methoxy-6,6-dimethyl-5-[[(S)-(4-methylphenyl)sulfinyl]amino]-1-oxohept-2-ene-2-diazonium (PubChem CID 54686866) has the molecular formula C17H24N3O4S+ and a molecular weight of 366.46 g/mol. Its IUPAC name is (E,5R)-3-hydroxy-1-methoxy-6,6-dimethyl-5-[[(S)-(4-methylphenyl)sulfinyl]amino]-1-oxohept-2-ene-2-diazonium.

Molecular Properties

Compound Name(E,5R)-3-hydroxy-1-methoxy-6,6-dimethyl-5-[[(S)-(4-methylphenyl)sulfinyl]amino]-1-oxohept-2-ene-2-diazonium
PubChem CID54686866
Molecular FormulaC17H24N3O4S+
Molecular Weight366.46 g/mol
Exact Mass366.15
IUPAC Name(E,5R)-3-hydroxy-1-methoxy-6,6-dimethyl-5-[[(S)-(4-methylphenyl)sulfinyl]amino]-1-oxohept-2-ene-2-diazonium
SMILESCOC(=O)/C([N+]#N)=C(\O)C[C@@H](N[S@@](=O)c1ccc(C)cc1)C(C)(C)C
InChIInChI=1S/C17H23N3O4S/c1-11-6-8-12(9-7-11)25(23)20-14(17(2,3)4)10-13(21)15(19-18)16(22)24-5/h6-9,14,20H,10H2,1-5H3/p+1/t14-,25+/m1/s1
InChIKeyLVJNPSJEVWTJND-PWECECGKSA-O
XLogP3.21
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-2-[(S)-[[(S)-(4-methylphenyl)sulfinyl]amino]-phenylmethyl]but-2-enoate
CID 10759809
methyl (Z)-2-[(S)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-2-enoate
CID 100932410
(3S)-N-methoxy-N-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]hexanamide
CID 11174421
ethyl (2R)-2-[(4-methylphenyl)sulfinylamino]-3-phenylpropanoate
CID 100970431
ethyl (3S)-2,2-difluoro-4-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]pentanoate
CID 11088911
(S)-N-[(1R,2S)-1-dimethoxyphosphoryl-2-hydroxypropyl]-4-methylbenzenesulfinamide
CID 11067199
benzyl (2S,3S)-2-fluoro-4-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]-2-(trifluoromethyl)pentanoate
CID 11385270
tert-butyl (3R,4R)-3-[(2-methylphenyl)sulfanylmethyl]-4-[(4-methylphenyl)sulfinylamino]-2-oxo-4-phenylbutanoate
CID 102383304
(S)-N-[(3R,4E)-4-ethoxy-2,2-dimethylhepta-4,6-dien-3-yl]-4-methylbenzenesulfinamide
CID 51353829
methyl 2-[(R)-(4-methylphenyl)sulfinyl]acetate
CID 10751029
2-methoxy-N-(4-methylphenyl)sulfinylacetamide
CID 86036730
methyl (5R)-5-hydroxy-6-(4-methylphenyl)sulfinyl-3-oxohexanoate
CID 100993061

Frequently Asked Questions

What is the IUPAC name of (E,5R)-3-hydroxy-1-methoxy-6,6-dimethyl-5-[[(S)-(4-methylphenyl)sulfinyl]amino]-1-oxohept-2-ene-2-diazonium?
The IUPAC name of (E,5R)-3-hydroxy-1-methoxy-6,6-dimethyl-5-[[(S)-(4-methylphenyl)sulfinyl]amino]-1-oxohept-2-ene-2-diazonium (CID 54686866) is (E,5R)-3-hydroxy-1-methoxy-6,6-dimethyl-5-[[(S)-(4-methylphenyl)sulfinyl]amino]-1-oxohept-2-ene-2-diazonium.
What is the SMILES notation for (E,5R)-3-hydroxy-1-methoxy-6,6-dimethyl-5-[[(S)-(4-methylphenyl)sulfinyl]amino]-1-oxohept-2-ene-2-diazonium?
The canonical SMILES for (E,5R)-3-hydroxy-1-methoxy-6,6-dimethyl-5-[[(S)-(4-methylphenyl)sulfinyl]amino]-1-oxohept-2-ene-2-diazonium is COC(=O)/C([N+]#N)=C(\O)C[C@@H](N[S@@](=O)c1ccc(C)cc1)C(C)(C)C.
What is the InChIKey of (E,5R)-3-hydroxy-1-methoxy-6,6-dimethyl-5-[[(S)-(4-methylphenyl)sulfinyl]amino]-1-oxohept-2-ene-2-diazonium?
The InChIKey is LVJNPSJEVWTJND-PWECECGKSA-O. The full InChI is InChI=1S/C17H23N3O4S/c1-11-6-8-12(9-7-11)25(23)20-14(17(2,3)4)10-13(21)15(19-18)16(22)24-5/h6-9,14,20H,10H2,1-5H3/p+1/t14-,25+/m1/s1.
What are the key properties of (E,5R)-3-hydroxy-1-methoxy-6,6-dimethyl-5-[[(S)-(4-methylphenyl)sulfinyl]amino]-1-oxohept-2-ene-2-diazonium?
(E,5R)-3-hydroxy-1-methoxy-6,6-dimethyl-5-[[(S)-(4-methylphenyl)sulfinyl]amino]-1-oxohept-2-ene-2-diazonium has a molecular weight of 366.46 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R)-3-hydroxy-1-methoxy-6,6-dimethyl-5-[[(S)-(4-methylphenyl)sulfinyl]amino]-1-oxohept-2-ene-2-diazonium is sourced from PubChem (CID 54686866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).