(5-butoxy-4-phenylsulfanyl-2-prop-2-enoxyphenyl)iminoazanium

C19H23N2O2S+ — CID 59749944

IUPAC(5-butoxy-4-phenylsulfanyl-2-prop-2-enoxyphenyl)iminoazanium
SMILESC=CCOc1cc(Sc2ccccc2)c(OCCCC)cc1N=[NH2+]
InChIInChI=1S/C19H22N2O2S/c1-3-5-12-23-18-13-16(21-20)17(22-11-4-2)14-19(18)24-15-9-7-6-8-10-15/h4,6-10,13-14,20H,2-3,5,11-12H2,1H3/p+1
InChIKeyUOKRTHAYPHDOHA-UHFFFAOYSA-O
MW343.47 g/mol
LogP4.42
Rot. Bonds10

About (5-butoxy-4-phenylsulfanyl-2-prop-2-enoxyphenyl)iminoazanium

(5-butoxy-4-phenylsulfanyl-2-prop-2-enoxyphenyl)iminoazanium (PubChem CID 59749944) has the molecular formula C19H23N2O2S+ and a molecular weight of 343.47 g/mol. Its IUPAC name is (5-butoxy-4-phenylsulfanyl-2-prop-2-enoxyphenyl)iminoazanium.

Molecular Properties

Compound Name(5-butoxy-4-phenylsulfanyl-2-prop-2-enoxyphenyl)iminoazanium
PubChem CID59749944
Molecular FormulaC19H23N2O2S+
Molecular Weight343.47 g/mol
Exact Mass343.15
IUPAC Name(5-butoxy-4-phenylsulfanyl-2-prop-2-enoxyphenyl)iminoazanium
SMILESC=CCOc1cc(Sc2ccccc2)c(OCCCC)cc1N=[NH2+]
InChIInChI=1S/C19H22N2O2S/c1-3-5-12-23-18-13-16(21-20)17(22-11-4-2)14-19(18)24-15-9-7-6-8-10-15/h4,6-10,13-14,20H,2-3,5,11-12H2,1H3/p+1
InChIKeyUOKRTHAYPHDOHA-UHFFFAOYSA-O
XLogP4.42
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-butoxy-4-phenylsulfanyl-2-prop-2-enoxyphenyl)iminoazanium?
The IUPAC name of (5-butoxy-4-phenylsulfanyl-2-prop-2-enoxyphenyl)iminoazanium (CID 59749944) is (5-butoxy-4-phenylsulfanyl-2-prop-2-enoxyphenyl)iminoazanium.
What is the SMILES notation for (5-butoxy-4-phenylsulfanyl-2-prop-2-enoxyphenyl)iminoazanium?
The canonical SMILES for (5-butoxy-4-phenylsulfanyl-2-prop-2-enoxyphenyl)iminoazanium is C=CCOc1cc(Sc2ccccc2)c(OCCCC)cc1N=[NH2+].
What is the InChIKey of (5-butoxy-4-phenylsulfanyl-2-prop-2-enoxyphenyl)iminoazanium?
The InChIKey is UOKRTHAYPHDOHA-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22N2O2S/c1-3-5-12-23-18-13-16(21-20)17(22-11-4-2)14-19(18)24-15-9-7-6-8-10-15/h4,6-10,13-14,20H,2-3,5,11-12H2,1H3/p+1.
What are the key properties of (5-butoxy-4-phenylsulfanyl-2-prop-2-enoxyphenyl)iminoazanium?
(5-butoxy-4-phenylsulfanyl-2-prop-2-enoxyphenyl)iminoazanium has a molecular weight of 343.47 g/mol, XLogP of 4.42, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-butoxy-4-phenylsulfanyl-2-prop-2-enoxyphenyl)iminoazanium is sourced from PubChem (CID 59749944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).