[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methyl-(2-methylsulfonylsulfanylethyl)azanium

C30H45N2O6S2+ — CID 3362462

IUPAC[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methyl-(2-methylsulfonylsulfanylethyl)azanium
SMILESCOc1ccc(CC[N+](C)(CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)CCSS(C)(=O)=O)cc1OC
InChIInChI=1S/C30H45N2O6S2/c1-23(2)30(22-31,25-11-13-27(36-5)29(21-25)38-7)15-9-16-32(3,18-19-39-40(8,33)34)17-14-24-10-12-26(35-4)28(20-24)37-6/h10-13,20-21,23H,9,14-19H2,1-8H3/q+1
InChIKeyWUWCBXBAYBCKCW-UHFFFAOYSA-N
MW593.83 g/mol
LogP5.30
Rot. Bonds17

About [4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methyl-(2-methylsulfonylsulfanylethyl)azanium

[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methyl-(2-methylsulfonylsulfanylethyl)azanium (PubChem CID 3362462) has the molecular formula C30H45N2O6S2+ and a molecular weight of 593.83 g/mol. Its IUPAC name is [4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methyl-(2-methylsulfonylsulfanylethyl)azanium.

Molecular Properties

Compound Name[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methyl-(2-methylsulfonylsulfanylethyl)azanium
PubChem CID3362462
Molecular FormulaC30H45N2O6S2+
Molecular Weight593.83 g/mol
Exact Mass593.27
IUPAC Name[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methyl-(2-methylsulfonylsulfanylethyl)azanium
SMILESCOc1ccc(CC[N+](C)(CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)CCSS(C)(=O)=O)cc1OC
InChIInChI=1S/C30H45N2O6S2/c1-23(2)30(22-31,25-11-13-27(36-5)29(21-25)38-7)15-9-16-32(3,18-19-39-40(8,33)34)17-14-24-10-12-26(35-4)28(20-24)37-6/h10-13,20-21,23H,9,14-19H2,1-8H3/q+1
InChIKeyWUWCBXBAYBCKCW-UHFFFAOYSA-N
XLogP5.30
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.83
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methyl-(2-methylsulfonylsulfanylethyl)azanium?
The IUPAC name of [4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methyl-(2-methylsulfonylsulfanylethyl)azanium (CID 3362462) is [4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methyl-(2-methylsulfonylsulfanylethyl)azanium.
What is the SMILES notation for [4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methyl-(2-methylsulfonylsulfanylethyl)azanium?
The canonical SMILES for [4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methyl-(2-methylsulfonylsulfanylethyl)azanium is COc1ccc(CC[N+](C)(CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)CCSS(C)(=O)=O)cc1OC.
What is the InChIKey of [4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methyl-(2-methylsulfonylsulfanylethyl)azanium?
The InChIKey is WUWCBXBAYBCKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N2O6S2/c1-23(2)30(22-31,25-11-13-27(36-5)29(21-25)38-7)15-9-16-32(3,18-19-39-40(8,33)34)17-14-24-10-12-26(35-4)28(20-24)37-6/h10-13,20-21,23H,9,14-19H2,1-8H3/q+1.
What are the key properties of [4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methyl-(2-methylsulfonylsulfanylethyl)azanium?
[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methyl-(2-methylsulfonylsulfanylethyl)azanium has a molecular weight of 593.83 g/mol, XLogP of 5.30, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methyl-(2-methylsulfonylsulfanylethyl)azanium is sourced from PubChem (CID 3362462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).