(3R,5S)-1-(diaminomethylidene)-5-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-3-ol chloride

C21H32ClN5O2 — CID 118255292

IUPAC(3R,5S)-1-(diaminomethylidene)-5-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-3-ol chloride
SMILESCCCCCCCCc1ccc(-c2noc([C@@H]3C[C@@H](O)C[N+]3=C(N)N)n2)cc1.[Cl-]
InChIInChI=1S/C21H31N5O2.ClH/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)19-24-20(28-25-19)18-13-17(27)14-26(18)21(22)23;/h9-12,17-18,27H,2-8,13-14H2,1H3,(H3,22,23);1H/t17-,18+;/m1./s1
InChIKeyHMEHBENDHAHHNT-URBRKQAFSA-N
MW421.97 g/mol
LogP-0.26
Rot. Bonds9

About (3R,5S)-1-(diaminomethylidene)-5-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-3-ol chloride

(3R,5S)-1-(diaminomethylidene)-5-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-3-ol chloride (PubChem CID 118255292) has the molecular formula C21H32ClN5O2 and a molecular weight of 421.97 g/mol. Its IUPAC name is (3R,5S)-1-(diaminomethylidene)-5-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-3-ol chloride.

Molecular Properties

Compound Name(3R,5S)-1-(diaminomethylidene)-5-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-3-ol chloride
PubChem CID118255292
Molecular FormulaC21H32ClN5O2
Molecular Weight421.97 g/mol
Exact Mass421.22
IUPAC Name(3R,5S)-1-(diaminomethylidene)-5-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-3-ol chloride
SMILESCCCCCCCCc1ccc(-c2noc([C@@H]3C[C@@H](O)C[N+]3=C(N)N)n2)cc1.[Cl-]
InChIInChI=1S/C21H31N5O2.ClH/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)19-24-20(28-25-19)18-13-17(27)14-26(18)21(22)23;/h9-12,17-18,27H,2-8,13-14H2,1H3,(H3,22,23);1H/t17-,18+;/m1./s1
InChIKeyHMEHBENDHAHHNT-URBRKQAFSA-N
XLogP-0.26
TPSA114.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.97
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[(3R)-3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine
CID 154661021
(2S,3S)-3-hydroxy-2-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 118734397
(2S)-2-[3-(4-tetradecylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 122192897
3-(4-decylphenyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole
CID 155012950
5-[(3R)-pyrrolidin-3-yl]-3-(4-undecylphenyl)-1,2,4-oxadiazole
CID 154661001
(2S)-2-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboximidamide;hydrochloride
CID 118734395
[(2S)-2-[3-(6-hexoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine chloride
CID 131965168
(1S)-1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propane-1,3-diamine;dihydrochloride
CID 170355361
5-(cyclohexylmethyl)-3-(4-decylphenyl)-1,2,4-oxadiazole
CID 165054074
1-[3-(4-tridecylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboximidamide;hydrochloride
CID 127045539
3-(4-bromophenyl)-5-(4-pentylphenyl)-1,2,4-oxadiazole
CID 2056306
tert-butyl (3R)-3-[3-(4-nonylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 154660982

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-(diaminomethylidene)-5-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-3-ol chloride?
The IUPAC name of (3R,5S)-1-(diaminomethylidene)-5-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-3-ol chloride (CID 118255292) is (3R,5S)-1-(diaminomethylidene)-5-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-3-ol chloride.
What is the SMILES notation for (3R,5S)-1-(diaminomethylidene)-5-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-3-ol chloride?
The canonical SMILES for (3R,5S)-1-(diaminomethylidene)-5-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-3-ol chloride is CCCCCCCCc1ccc(-c2noc([C@@H]3C[C@@H](O)C[N+]3=C(N)N)n2)cc1.[Cl-].
What is the InChIKey of (3R,5S)-1-(diaminomethylidene)-5-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-3-ol chloride?
The InChIKey is HMEHBENDHAHHNT-URBRKQAFSA-N. The full InChI is InChI=1S/C21H31N5O2.ClH/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)19-24-20(28-25-19)18-13-17(27)14-26(18)21(22)23;/h9-12,17-18,27H,2-8,13-14H2,1H3,(H3,22,23);1H/t17-,18+;/m1./s1.
What are the key properties of (3R,5S)-1-(diaminomethylidene)-5-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-3-ol chloride?
(3R,5S)-1-(diaminomethylidene)-5-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-3-ol chloride has a molecular weight of 421.97 g/mol, XLogP of -0.26, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-(diaminomethylidene)-5-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-3-ol chloride is sourced from PubChem (CID 118255292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).