(3,4-dimethoxyphenyl)methyl-dimethyl-(3-sulfopropyl)azanium

C14H24NO5S+ — CID 164708028

IUPAC(3,4-dimethoxyphenyl)methyl-dimethyl-(3-sulfopropyl)azanium
SMILESCOc1ccc(C[N+](C)(C)CCCS(=O)(=O)O)cc1OC
InChIInChI=1S/C14H23NO5S/c1-15(2,8-5-9-21(16,17)18)11-12-6-7-13(19-3)14(10-12)20-4/h6-7,10H,5,8-9,11H2,1-4H3/p+1
InChIKeyWUPFKMNUUONPCH-UHFFFAOYSA-O
MW318.42 g/mol
LogP1.56
Rot. Bonds8

About (3,4-dimethoxyphenyl)methyl-dimethyl-(3-sulfopropyl)azanium

(3,4-dimethoxyphenyl)methyl-dimethyl-(3-sulfopropyl)azanium (PubChem CID 164708028) has the molecular formula C14H24NO5S+ and a molecular weight of 318.42 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)methyl-dimethyl-(3-sulfopropyl)azanium.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)methyl-dimethyl-(3-sulfopropyl)azanium
PubChem CID164708028
Molecular FormulaC14H24NO5S+
Molecular Weight318.42 g/mol
Exact Mass318.14
IUPAC Name(3,4-dimethoxyphenyl)methyl-dimethyl-(3-sulfopropyl)azanium
SMILESCOc1ccc(C[N+](C)(C)CCCS(=O)(=O)O)cc1OC
InChIInChI=1S/C14H23NO5S/c1-15(2,8-5-9-21(16,17)18)11-12-6-7-13(19-3)14(10-12)20-4/h6-7,10H,5,8-9,11H2,1-4H3/p+1
InChIKeyWUPFKMNUUONPCH-UHFFFAOYSA-O
XLogP1.56
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(3,4-dimethoxyphenyl)methyl-hexadecyl-dimethylazanium
CID 90678944
2-[(3,4-dimethoxyphenyl)methylideneamino]ethanesulfonic acid
CID 170554767
1,2-dimethoxy-4-(methoxymethyl)benzene;sulfuryl dichloride
CID 87637876
3-[4-[[4-[4-[4-[4-[4-[4-[4,6-bis[4-[4,6-bis[4-(3-sulfopropylamino)butylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[4-[4,6-bis[4-(3-sulfopropylamino)butylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[4-(3-sulfopropylamino)butylamino]-1,3,5-triazin-2-yl]amino]butylamino]propane-1-sulfonic acid
CID 129253565
3-[(3,4,5-trimethoxyphenyl)methylamino]propane-1-sulfonic acid
CID 11244091
[2-(3,4-dimethoxyphenyl)acetyl]-[(3,4-dimethoxyphenyl)methyl]-[2-(4-methoxyphenyl)-2-oxoethyl]-methylazanium chloride
CID 11800672
N-[(3,4-dimethoxyphenyl)methyl]butane-1-sulfonamide
CID 8891740
dimethyl-[2-(4-methylpyridin-1-ium-1-yl)ethyl]-(3-sulfopropyl)azanium
CID 20671747
4-(3,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]butanamide
CID 110410210
4-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]butane-1-sulfonamide
CID 61456383
N-[(3,4-dimethoxyphenyl)methyl]-1,1,1-trifluoromethanesulfonamide
CID 138550874
3-[2-(4-methoxyphenyl)ethoxy]propane-1-sulfonic acid
CID 88727030

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)methyl-dimethyl-(3-sulfopropyl)azanium?
The IUPAC name of (3,4-dimethoxyphenyl)methyl-dimethyl-(3-sulfopropyl)azanium (CID 164708028) is (3,4-dimethoxyphenyl)methyl-dimethyl-(3-sulfopropyl)azanium.
What is the SMILES notation for (3,4-dimethoxyphenyl)methyl-dimethyl-(3-sulfopropyl)azanium?
The canonical SMILES for (3,4-dimethoxyphenyl)methyl-dimethyl-(3-sulfopropyl)azanium is COc1ccc(C[N+](C)(C)CCCS(=O)(=O)O)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)methyl-dimethyl-(3-sulfopropyl)azanium?
The InChIKey is WUPFKMNUUONPCH-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H23NO5S/c1-15(2,8-5-9-21(16,17)18)11-12-6-7-13(19-3)14(10-12)20-4/h6-7,10H,5,8-9,11H2,1-4H3/p+1.
What are the key properties of (3,4-dimethoxyphenyl)methyl-dimethyl-(3-sulfopropyl)azanium?
(3,4-dimethoxyphenyl)methyl-dimethyl-(3-sulfopropyl)azanium has a molecular weight of 318.42 g/mol, XLogP of 1.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)methyl-dimethyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 164708028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).