(E)-2-[[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-hydroxy-1-phenylethenediazonium

C30H44N3O4S+ — CID 10075996

IUPAC(E)-2-[[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-hydroxy-1-phenylethenediazonium
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@H](O/C(O)=C(/[N+]#N)c1ccccc1)C2
InChIInChI=1S/C30H43N3O4S/c1-29(2)23-18-19-30(29,26(20-23)37-28(34)27(32-31)22-12-6-3-7-13-22)21-38(35,36)33(24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3,6-7,12-13,23-26H,4-5,8-11,14-21H2,1-2H3/p+1/b28-27+/t23-,26-,30-/m1/s1
InChIKeyGOBSFHFMIPBBKI-UKUXJZAYSA-O
MW542.77 g/mol
LogP7.23
Rot. Bonds8

About (E)-2-[[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-hydroxy-1-phenylethenediazonium

(E)-2-[[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-hydroxy-1-phenylethenediazonium (PubChem CID 10075996) has the molecular formula C30H44N3O4S+ and a molecular weight of 542.77 g/mol. Its IUPAC name is (E)-2-[[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-hydroxy-1-phenylethenediazonium.

Molecular Properties

Compound Name(E)-2-[[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-hydroxy-1-phenylethenediazonium
PubChem CID10075996
Molecular FormulaC30H44N3O4S+
Molecular Weight542.77 g/mol
Exact Mass542.30
IUPAC Name(E)-2-[[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-hydroxy-1-phenylethenediazonium
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@H](O/C(O)=C(/[N+]#N)c1ccccc1)C2
InChIInChI=1S/C30H43N3O4S/c1-29(2)23-18-19-30(29,26(20-23)37-28(34)27(32-31)22-12-6-3-7-13-22)21-38(35,36)33(24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3,6-7,12-13,23-26H,4-5,8-11,14-21H2,1-2H3/p+1/b28-27+/t23-,26-,30-/m1/s1
InChIKeyGOBSFHFMIPBBKI-UKUXJZAYSA-O
XLogP7.23
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.77
LogP ≤ 57.23
H-Bond Donors ≤ 51
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'}

Analyze (E)-2-[[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-hydroxy-1-phenylethenediazonium with MolForge

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Related Compounds

N,N-dibenzyl-1-[(1S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 10070358
1-[(1S,2R,4R)-2-[(E,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylbut-1-enoxy]-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N,N-dicyclohexylmethanesulfonamide
CID 11093554
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-benzyliminoacetate
CID 101211219
lithium (Z)-2-cyano-1-[[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3-phenylprop-1-en-1-olate
CID 101626417
1-[(1S,2R,4R)-2-[(Z)-2-cyano-1-hydroxy-3-phenylprop-1-enoxy]-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N,N-dicyclohexylmethanesulfonamide
CID 101626418

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-hydroxy-1-phenylethenediazonium?
The IUPAC name of (E)-2-[[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-hydroxy-1-phenylethenediazonium (CID 10075996) is (E)-2-[[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-hydroxy-1-phenylethenediazonium.
What is the SMILES notation for (E)-2-[[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-hydroxy-1-phenylethenediazonium?
The canonical SMILES for (E)-2-[[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-hydroxy-1-phenylethenediazonium is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@H](O/C(O)=C(/[N+]#N)c1ccccc1)C2.
What is the InChIKey of (E)-2-[[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-hydroxy-1-phenylethenediazonium?
The InChIKey is GOBSFHFMIPBBKI-UKUXJZAYSA-O. The full InChI is InChI=1S/C30H43N3O4S/c1-29(2)23-18-19-30(29,26(20-23)37-28(34)27(32-31)22-12-6-3-7-13-22)21-38(35,36)33(24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3,6-7,12-13,23-26H,4-5,8-11,14-21H2,1-2H3/p+1/b28-27+/t23-,26-,30-/m1/s1.
What are the key properties of (E)-2-[[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-hydroxy-1-phenylethenediazonium?
(E)-2-[[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-hydroxy-1-phenylethenediazonium has a molecular weight of 542.77 g/mol, XLogP of 7.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-hydroxy-1-phenylethenediazonium is sourced from PubChem (CID 10075996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).