[[6-[4-(3-cyano-4-cyclopropyloxy-5-ethylphenoxy)phenyl]quinoxalin-2-yl]-methylamino]-hydroxy-methyl-sulfanylazanium

C28H28N5O3S+ — CID 169252040

IUPAC[[6-[4-(3-cyano-4-cyclopropyloxy-5-ethylphenoxy)phenyl]quinoxalin-2-yl]-methylamino]-hydroxy-methyl-sulfanylazanium
SMILESCCc1cc(Oc2ccc(-c3ccc4nc(N(C)[N+](C)(O)S)cnc4c3)cc2)cc(C#N)c1OC1CC1
InChIInChI=1S/C28H28N5O3S/c1-4-18-13-24(14-21(16-29)28(18)36-23-10-11-23)35-22-8-5-19(6-9-22)20-7-12-25-26(15-20)30-17-27(31-25)32(2)33(3,34)37/h5-9,12-15,17,23,34,37H,4,10-11H2,1-3H3/q+1
InChIKeyFEOAYMJBZAKOOY-UHFFFAOYSA-N
MW514.63 g/mol
LogP6.10
Rot. Bonds8

About [[6-[4-(3-cyano-4-cyclopropyloxy-5-ethylphenoxy)phenyl]quinoxalin-2-yl]-methylamino]-hydroxy-methyl-sulfanylazanium

[[6-[4-(3-cyano-4-cyclopropyloxy-5-ethylphenoxy)phenyl]quinoxalin-2-yl]-methylamino]-hydroxy-methyl-sulfanylazanium (PubChem CID 169252040) has the molecular formula C28H28N5O3S+ and a molecular weight of 514.63 g/mol. Its IUPAC name is [[6-[4-(3-cyano-4-cyclopropyloxy-5-ethylphenoxy)phenyl]quinoxalin-2-yl]-methylamino]-hydroxy-methyl-sulfanylazanium.

Molecular Properties

Compound Name[[6-[4-(3-cyano-4-cyclopropyloxy-5-ethylphenoxy)phenyl]quinoxalin-2-yl]-methylamino]-hydroxy-methyl-sulfanylazanium
PubChem CID169252040
Molecular FormulaC28H28N5O3S+
Molecular Weight514.63 g/mol
Exact Mass514.19
IUPAC Name[[6-[4-(3-cyano-4-cyclopropyloxy-5-ethylphenoxy)phenyl]quinoxalin-2-yl]-methylamino]-hydroxy-methyl-sulfanylazanium
SMILESCCc1cc(Oc2ccc(-c3ccc4nc(N(C)[N+](C)(O)S)cnc4c3)cc2)cc(C#N)c1OC1CC1
InChIInChI=1S/C28H28N5O3S/c1-4-18-13-24(14-21(16-29)28(18)36-23-10-11-23)35-22-8-5-19(6-9-22)20-7-12-25-26(15-20)30-17-27(31-25)32(2)33(3,34)37/h5-9,12-15,17,23,34,37H,4,10-11H2,1-3H3/q+1
InChIKeyFEOAYMJBZAKOOY-UHFFFAOYSA-N
XLogP6.10
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[6-[4-(3-cyano-4-cyclopropyloxy-5-ethylphenoxy)phenyl]quinoxalin-2-yl]-methylamino]-hydroxy-methyl-sulfanylazanium?
The IUPAC name of [[6-[4-(3-cyano-4-cyclopropyloxy-5-ethylphenoxy)phenyl]quinoxalin-2-yl]-methylamino]-hydroxy-methyl-sulfanylazanium (CID 169252040) is [[6-[4-(3-cyano-4-cyclopropyloxy-5-ethylphenoxy)phenyl]quinoxalin-2-yl]-methylamino]-hydroxy-methyl-sulfanylazanium.
What is the SMILES notation for [[6-[4-(3-cyano-4-cyclopropyloxy-5-ethylphenoxy)phenyl]quinoxalin-2-yl]-methylamino]-hydroxy-methyl-sulfanylazanium?
The canonical SMILES for [[6-[4-(3-cyano-4-cyclopropyloxy-5-ethylphenoxy)phenyl]quinoxalin-2-yl]-methylamino]-hydroxy-methyl-sulfanylazanium is CCc1cc(Oc2ccc(-c3ccc4nc(N(C)[N+](C)(O)S)cnc4c3)cc2)cc(C#N)c1OC1CC1.
What is the InChIKey of [[6-[4-(3-cyano-4-cyclopropyloxy-5-ethylphenoxy)phenyl]quinoxalin-2-yl]-methylamino]-hydroxy-methyl-sulfanylazanium?
The InChIKey is FEOAYMJBZAKOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N5O3S/c1-4-18-13-24(14-21(16-29)28(18)36-23-10-11-23)35-22-8-5-19(6-9-22)20-7-12-25-26(15-20)30-17-27(31-25)32(2)33(3,34)37/h5-9,12-15,17,23,34,37H,4,10-11H2,1-3H3/q+1.
What are the key properties of [[6-[4-(3-cyano-4-cyclopropyloxy-5-ethylphenoxy)phenyl]quinoxalin-2-yl]-methylamino]-hydroxy-methyl-sulfanylazanium?
[[6-[4-(3-cyano-4-cyclopropyloxy-5-ethylphenoxy)phenyl]quinoxalin-2-yl]-methylamino]-hydroxy-methyl-sulfanylazanium has a molecular weight of 514.63 g/mol, XLogP of 6.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-[4-(3-cyano-4-cyclopropyloxy-5-ethylphenoxy)phenyl]quinoxalin-2-yl]-methylamino]-hydroxy-methyl-sulfanylazanium is sourced from PubChem (CID 169252040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).