[2-(2,2-dicyanoethenyl)-5-methoxy-4-sulfophenyl]-trimethylazanium

C14H16N3O4S+ — CID 101028619

IUPAC[2-(2,2-dicyanoethenyl)-5-methoxy-4-sulfophenyl]-trimethylazanium
SMILESCOc1cc([N+](C)(C)C)c(C=C(C#N)C#N)cc1S(=O)(=O)O
InChIInChI=1S/C14H15N3O4S/c1-17(2,3)12-7-13(21-4)14(22(18,19)20)6-11(12)5-10(8-15)9-16/h5-7H,1-4H3/p+1
InChIKeyFJNAABCALMAQPQ-UHFFFAOYSA-O
MW322.37 g/mol
LogP1.57
Rot. Bonds4

About [2-(2,2-dicyanoethenyl)-5-methoxy-4-sulfophenyl]-trimethylazanium

[2-(2,2-dicyanoethenyl)-5-methoxy-4-sulfophenyl]-trimethylazanium (PubChem CID 101028619) has the molecular formula C14H16N3O4S+ and a molecular weight of 322.37 g/mol. Its IUPAC name is [2-(2,2-dicyanoethenyl)-5-methoxy-4-sulfophenyl]-trimethylazanium.

Molecular Properties

Compound Name[2-(2,2-dicyanoethenyl)-5-methoxy-4-sulfophenyl]-trimethylazanium
PubChem CID101028619
Molecular FormulaC14H16N3O4S+
Molecular Weight322.37 g/mol
Exact Mass322.09
IUPAC Name[2-(2,2-dicyanoethenyl)-5-methoxy-4-sulfophenyl]-trimethylazanium
SMILESCOc1cc([N+](C)(C)C)c(C=C(C#N)C#N)cc1S(=O)(=O)O
InChIInChI=1S/C14H15N3O4S/c1-17(2,3)12-7-13(21-4)14(22(18,19)20)6-11(12)5-10(8-15)9-16/h5-7H,1-4H3/p+1
InChIKeyFJNAABCALMAQPQ-UHFFFAOYSA-O
XLogP1.57
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(2,2-dicyanoethenylamino)-2-methoxy-5-methylbenzenesulfonic acid
CID 168544223
2-methoxy-5-sulfooxybenzene-1,4-disulfonic acid
CID 14199597
2-[[2-[6-(2,2-dicyanoethenyl)-2,3,4-trimethoxyphenyl]-4,5-dimethoxyphenyl]methylidene]propanedinitrile
CID 73054725
5-formyl-2-hydroxy-4-methoxybenzenesulfonic acid
CID 54046139
2-amino-5-methoxybenzene-1,4-disulfonic acid;benzene
CID 163746802
2-[(3-tert-butyl-4-methoxyphenyl)methylidene]propanedinitrile
CID 4191127
2-[[3-[5-(2,2-dicyanoethenyl)-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]methylidene]propanedinitrile
CID 10739616
2-[(2-hydroxy-5-methoxyphenyl)methylidene]propanedinitrile
CID 45091628
sodium 4-hydroxy-5-(2-hydroxy-4-methoxy-5-sulfobenzoyl)-2-methoxybenzenesulfonic acid
CID 18798261
2-[[4-[4-(2,2-dicyanoethenyl)-N-[4-(2,2-dicyanoethenyl)-3-methoxyphenyl]anilino]phenyl]methylidene]propanedinitrile
CID 24813706
[4-(2,2-dicyanoethenyl)-2-methoxyphenyl] benzenesulfonate
CID 50871486
2-[(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)methylidene]propanedinitrile
CID 88766996

Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dicyanoethenyl)-5-methoxy-4-sulfophenyl]-trimethylazanium?
The IUPAC name of [2-(2,2-dicyanoethenyl)-5-methoxy-4-sulfophenyl]-trimethylazanium (CID 101028619) is [2-(2,2-dicyanoethenyl)-5-methoxy-4-sulfophenyl]-trimethylazanium.
What is the SMILES notation for [2-(2,2-dicyanoethenyl)-5-methoxy-4-sulfophenyl]-trimethylazanium?
The canonical SMILES for [2-(2,2-dicyanoethenyl)-5-methoxy-4-sulfophenyl]-trimethylazanium is COc1cc([N+](C)(C)C)c(C=C(C#N)C#N)cc1S(=O)(=O)O.
What is the InChIKey of [2-(2,2-dicyanoethenyl)-5-methoxy-4-sulfophenyl]-trimethylazanium?
The InChIKey is FJNAABCALMAQPQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H15N3O4S/c1-17(2,3)12-7-13(21-4)14(22(18,19)20)6-11(12)5-10(8-15)9-16/h5-7H,1-4H3/p+1.
What are the key properties of [2-(2,2-dicyanoethenyl)-5-methoxy-4-sulfophenyl]-trimethylazanium?
[2-(2,2-dicyanoethenyl)-5-methoxy-4-sulfophenyl]-trimethylazanium has a molecular weight of 322.37 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-dicyanoethenyl)-5-methoxy-4-sulfophenyl]-trimethylazanium is sourced from PubChem (CID 101028619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).