[1-[2-[4-(2,4-dihydroxy-3-methylcyclobutyl)-N-ethylanilino]ethyl]triazol-4-yl]methyl-dimethyl-(3-sulfopropyl)azanium

C23H38N5O5S+ — CID 58272059

IUPAC[1-[2-[4-(2,4-dihydroxy-3-methylcyclobutyl)-N-ethylanilino]ethyl]triazol-4-yl]methyl-dimethyl-(3-sulfopropyl)azanium
SMILESCCN(CCn1cc(C[N+](C)(C)CCCS(=O)(=O)O)nn1)c1ccc(C2C(O)C(C)C2O)cc1
InChIInChI=1S/C23H37N5O5S/c1-5-26(20-9-7-18(8-10-20)21-22(29)17(2)23(21)30)11-12-27-15-19(24-25-27)16-28(3,4)13-6-14-34(31,32)33/h7-10,15,17,21-23,29-30H,5-6,11-14,16H2,1-4H3/p+1
InChIKeyRTEJCNXDNXDSDB-UHFFFAOYSA-O
MW496.65 g/mol
LogP1.11
Rot. Bonds12

About [1-[2-[4-(2,4-dihydroxy-3-methylcyclobutyl)-N-ethylanilino]ethyl]triazol-4-yl]methyl-dimethyl-(3-sulfopropyl)azanium

[1-[2-[4-(2,4-dihydroxy-3-methylcyclobutyl)-N-ethylanilino]ethyl]triazol-4-yl]methyl-dimethyl-(3-sulfopropyl)azanium (PubChem CID 58272059) has the molecular formula C23H38N5O5S+ and a molecular weight of 496.65 g/mol. Its IUPAC name is [1-[2-[4-(2,4-dihydroxy-3-methylcyclobutyl)-N-ethylanilino]ethyl]triazol-4-yl]methyl-dimethyl-(3-sulfopropyl)azanium.

Molecular Properties

Compound Name[1-[2-[4-(2,4-dihydroxy-3-methylcyclobutyl)-N-ethylanilino]ethyl]triazol-4-yl]methyl-dimethyl-(3-sulfopropyl)azanium
PubChem CID58272059
Molecular FormulaC23H38N5O5S+
Molecular Weight496.65 g/mol
Exact Mass496.26
IUPAC Name[1-[2-[4-(2,4-dihydroxy-3-methylcyclobutyl)-N-ethylanilino]ethyl]triazol-4-yl]methyl-dimethyl-(3-sulfopropyl)azanium
SMILESCCN(CCn1cc(C[N+](C)(C)CCCS(=O)(=O)O)nn1)c1ccc(C2C(O)C(C)C2O)cc1
InChIInChI=1S/C23H37N5O5S/c1-5-26(20-9-7-18(8-10-20)21-22(29)17(2)23(21)30)11-12-27-15-19(24-25-27)16-28(3,4)13-6-14-34(31,32)33/h7-10,15,17,21-23,29-30H,5-6,11-14,16H2,1-4H3/p+1
InChIKeyRTEJCNXDNXDSDB-UHFFFAOYSA-O
XLogP1.11
TPSA128.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.65
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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

3-[1-[[1-[2-[N-[2-[4-[(1-butylpiperidin-1-ium-1-yl)methyl]triazol-1-yl]ethyl]-4-methylanilino]ethyl]triazol-4-yl]methyl]piperidin-1-ium-1-yl]propane-1-sulfonic acid
CID 121357241
[1-[2-[4-[3-[4-[bis[2-[4-[[butyl(dimethyl)azaniumyl]methyl]triazol-1-yl]ethyl]amino]phenyl]-2,4-dihydroxycyclobuten-1-yl]-N-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethyl]anilino]ethyl]triazol-4-yl]methyl-butyl-dimethylazanium
CID 123414800
N-ethyl-N-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethyl]aniline
CID 62423786
3-[[1-[2-[N-[2-[4-[[dimethyl(3-sulfonatopropyl)azaniumyl]methyl]triazol-1-yl]ethyl]-3-hydroxy-4-methylanilino]ethyl]triazol-4-yl]methyl-dimethylazaniumyl]propane-1-sulfonate;3-[[1-[2-[N-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethyl]-3-hydroxy-4-(3-methyl-2,4-dioxocyclobutyl)anilino]ethyl]triazol-4-yl]methyl-dimethylazaniumyl]propane-1-sulfonate;3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone
CID 53244452
N-ethyl-2-methyl-N-[2-[4-(methylaminomethyl)triazol-1-yl]ethyl]aniline
CID 62424016
N-methyl-2-[4-(methylaminomethyl)triazol-1-yl]-N-(2-methylsulfonylethyl)ethanamine
CID 79859325
3-[4-[[3-azidopropyl(methyl)amino]methyl]triazol-1-yl]propane-1-sulfonic acid
CID 159992831
N-methyl-1-[1-(3-methylsulfonylpropyl)triazol-4-yl]methanamine
CID 66216457
3-[1-(2-methylsulfonylethyl)triazol-4-yl]propan-1-amine
CID 106220688
dimethyl-[2-(4-methylpyridin-1-ium-1-yl)ethyl]-(3-sulfopropyl)azanium
CID 20671747
N-[2-[4-(ethylaminomethyl)triazol-1-yl]ethyl]-N-propan-2-ylpentan-1-amine
CID 62463402
4-[1-(2-ethylsulfonylethyl)triazol-4-yl]butan-1-amine
CID 113424701

Frequently Asked Questions

What is the IUPAC name of [1-[2-[4-(2,4-dihydroxy-3-methylcyclobutyl)-N-ethylanilino]ethyl]triazol-4-yl]methyl-dimethyl-(3-sulfopropyl)azanium?
The IUPAC name of [1-[2-[4-(2,4-dihydroxy-3-methylcyclobutyl)-N-ethylanilino]ethyl]triazol-4-yl]methyl-dimethyl-(3-sulfopropyl)azanium (CID 58272059) is [1-[2-[4-(2,4-dihydroxy-3-methylcyclobutyl)-N-ethylanilino]ethyl]triazol-4-yl]methyl-dimethyl-(3-sulfopropyl)azanium.
What is the SMILES notation for [1-[2-[4-(2,4-dihydroxy-3-methylcyclobutyl)-N-ethylanilino]ethyl]triazol-4-yl]methyl-dimethyl-(3-sulfopropyl)azanium?
The canonical SMILES for [1-[2-[4-(2,4-dihydroxy-3-methylcyclobutyl)-N-ethylanilino]ethyl]triazol-4-yl]methyl-dimethyl-(3-sulfopropyl)azanium is CCN(CCn1cc(C[N+](C)(C)CCCS(=O)(=O)O)nn1)c1ccc(C2C(O)C(C)C2O)cc1.
What is the InChIKey of [1-[2-[4-(2,4-dihydroxy-3-methylcyclobutyl)-N-ethylanilino]ethyl]triazol-4-yl]methyl-dimethyl-(3-sulfopropyl)azanium?
The InChIKey is RTEJCNXDNXDSDB-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H37N5O5S/c1-5-26(20-9-7-18(8-10-20)21-22(29)17(2)23(21)30)11-12-27-15-19(24-25-27)16-28(3,4)13-6-14-34(31,32)33/h7-10,15,17,21-23,29-30H,5-6,11-14,16H2,1-4H3/p+1.
What are the key properties of [1-[2-[4-(2,4-dihydroxy-3-methylcyclobutyl)-N-ethylanilino]ethyl]triazol-4-yl]methyl-dimethyl-(3-sulfopropyl)azanium?
[1-[2-[4-(2,4-dihydroxy-3-methylcyclobutyl)-N-ethylanilino]ethyl]triazol-4-yl]methyl-dimethyl-(3-sulfopropyl)azanium has a molecular weight of 496.65 g/mol, XLogP of 1.11, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[4-(2,4-dihydroxy-3-methylcyclobutyl)-N-ethylanilino]ethyl]triazol-4-yl]methyl-dimethyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 58272059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).