(E)-2-[(1S,2R,3S)-2-benzyl-3-(4-methoxyphenyl)-1-methylcyclohexyl]-2-hydroxyethenediazonium

C23H27N2O2+ — CID 10498880

IUPAC(E)-2-[(1S,2R,3S)-2-benzyl-3-(4-methoxyphenyl)-1-methylcyclohexyl]-2-hydroxyethenediazonium
SMILESCOc1ccc([C@H]2CCC[C@](C)(/C(O)=C\[N+]#N)[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C23H26N2O2/c1-23(22(26)16-25-24)14-6-9-20(18-10-12-19(27-2)13-11-18)21(23)15-17-7-4-3-5-8-17/h3-5,7-8,10-13,16,20-21H,6,9,14-15H2,1-2H3/p+1/b22-16+/t20-,21-,23+/m1/s1
InChIKeyNKMUYCICAMQYNG-BCYPDYFFSA-O
MW363.48 g/mol
LogP6.08
Rot. Bonds5

About (E)-2-[(1S,2R,3S)-2-benzyl-3-(4-methoxyphenyl)-1-methylcyclohexyl]-2-hydroxyethenediazonium

(E)-2-[(1S,2R,3S)-2-benzyl-3-(4-methoxyphenyl)-1-methylcyclohexyl]-2-hydroxyethenediazonium (PubChem CID 10498880) has the molecular formula C23H27N2O2+ and a molecular weight of 363.48 g/mol. Its IUPAC name is (E)-2-[(1S,2R,3S)-2-benzyl-3-(4-methoxyphenyl)-1-methylcyclohexyl]-2-hydroxyethenediazonium.

Molecular Properties

Compound Name(E)-2-[(1S,2R,3S)-2-benzyl-3-(4-methoxyphenyl)-1-methylcyclohexyl]-2-hydroxyethenediazonium
PubChem CID10498880
Molecular FormulaC23H27N2O2+
Molecular Weight363.48 g/mol
Exact Mass363.21
IUPAC Name(E)-2-[(1S,2R,3S)-2-benzyl-3-(4-methoxyphenyl)-1-methylcyclohexyl]-2-hydroxyethenediazonium
SMILESCOc1ccc([C@H]2CCC[C@](C)(/C(O)=C\[N+]#N)[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C23H26N2O2/c1-23(22(26)16-25-24)14-6-9-20(18-10-12-19(27-2)13-11-18)21(23)15-17-7-4-3-5-8-17/h3-5,7-8,10-13,16,20-21H,6,9,14-15H2,1-2H3/p+1/b22-16+/t20-,21-,23+/m1/s1
InChIKeyNKMUYCICAMQYNG-BCYPDYFFSA-O
XLogP6.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.48
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[(1S,2R,3S)-2-benzyl-3-(4-methoxyphenyl)-1-methylcyclohexyl]-2-hydroxyethenediazonium?
The IUPAC name of (E)-2-[(1S,2R,3S)-2-benzyl-3-(4-methoxyphenyl)-1-methylcyclohexyl]-2-hydroxyethenediazonium (CID 10498880) is (E)-2-[(1S,2R,3S)-2-benzyl-3-(4-methoxyphenyl)-1-methylcyclohexyl]-2-hydroxyethenediazonium.
What is the SMILES notation for (E)-2-[(1S,2R,3S)-2-benzyl-3-(4-methoxyphenyl)-1-methylcyclohexyl]-2-hydroxyethenediazonium?
The canonical SMILES for (E)-2-[(1S,2R,3S)-2-benzyl-3-(4-methoxyphenyl)-1-methylcyclohexyl]-2-hydroxyethenediazonium is COc1ccc([C@H]2CCC[C@](C)(/C(O)=C\[N+]#N)[C@@H]2Cc2ccccc2)cc1.
What is the InChIKey of (E)-2-[(1S,2R,3S)-2-benzyl-3-(4-methoxyphenyl)-1-methylcyclohexyl]-2-hydroxyethenediazonium?
The InChIKey is NKMUYCICAMQYNG-BCYPDYFFSA-O. The full InChI is InChI=1S/C23H26N2O2/c1-23(22(26)16-25-24)14-6-9-20(18-10-12-19(27-2)13-11-18)21(23)15-17-7-4-3-5-8-17/h3-5,7-8,10-13,16,20-21H,6,9,14-15H2,1-2H3/p+1/b22-16+/t20-,21-,23+/m1/s1.
What are the key properties of (E)-2-[(1S,2R,3S)-2-benzyl-3-(4-methoxyphenyl)-1-methylcyclohexyl]-2-hydroxyethenediazonium?
(E)-2-[(1S,2R,3S)-2-benzyl-3-(4-methoxyphenyl)-1-methylcyclohexyl]-2-hydroxyethenediazonium has a molecular weight of 363.48 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(1S,2R,3S)-2-benzyl-3-(4-methoxyphenyl)-1-methylcyclohexyl]-2-hydroxyethenediazonium is sourced from PubChem (CID 10498880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).