(2S)-1-[4-[2-[3-chloro-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[5-ethenyl-4-(hydroxymethyl)-1,2-dihydrotriazol-1-ium-3-yl]propan-2-ol

C26H34Cl2N3O5+ — CID 145119800

IUPAC(2S)-1-[4-[2-[3-chloro-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[5-ethenyl-4-(hydroxymethyl)-1,2-dihydrotriazol-1-ium-3-yl]propan-2-ol
SMILESC=CC1=C(CO)N(C[C@H](O)COc2ccc(C(C)(C)c3ccc(OC[C@@H](O)CCl)c(Cl)c3)cc2)N[NH2+]1
InChIInChI=1S/C26H33Cl2N3O5/c1-4-23-24(14-32)31(30-29-23)13-20(34)16-35-21-8-5-17(6-9-21)26(2,3)18-7-10-25(22(28)11-18)36-15-19(33)12-27/h4-11,19-20,29-30,32-34H,1,12-16H2,2-3H3/p+1/t19-,20-/m0/s1
InChIKeyZBSSFEXRKOGJSU-PMACEKPBSA-O
MW539.48 g/mol
LogP2.07
Rot. Bonds13

About (2S)-1-[4-[2-[3-chloro-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[5-ethenyl-4-(hydroxymethyl)-1,2-dihydrotriazol-1-ium-3-yl]propan-2-ol

(2S)-1-[4-[2-[3-chloro-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[5-ethenyl-4-(hydroxymethyl)-1,2-dihydrotriazol-1-ium-3-yl]propan-2-ol (PubChem CID 145119800) has the molecular formula C26H34Cl2N3O5+ and a molecular weight of 539.48 g/mol. Its IUPAC name is (2S)-1-[4-[2-[3-chloro-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[5-ethenyl-4-(hydroxymethyl)-1,2-dihydrotriazol-1-ium-3-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[2-[3-chloro-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[5-ethenyl-4-(hydroxymethyl)-1,2-dihydrotriazol-1-ium-3-yl]propan-2-ol
PubChem CID145119800
Molecular FormulaC26H34Cl2N3O5+
Molecular Weight539.48 g/mol
Exact Mass538.19
IUPAC Name(2S)-1-[4-[2-[3-chloro-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[5-ethenyl-4-(hydroxymethyl)-1,2-dihydrotriazol-1-ium-3-yl]propan-2-ol
SMILESC=CC1=C(CO)N(C[C@H](O)COc2ccc(C(C)(C)c3ccc(OC[C@@H](O)CCl)c(Cl)c3)cc2)N[NH2+]1
InChIInChI=1S/C26H33Cl2N3O5/c1-4-23-24(14-32)31(30-29-23)13-20(34)16-35-21-8-5-17(6-9-21)26(2,3)18-7-10-25(22(28)11-18)36-15-19(33)12-27/h4-11,19-20,29-30,32-34H,1,12-16H2,2-3H3/p+1/t19-,20-/m0/s1
InChIKeyZBSSFEXRKOGJSU-PMACEKPBSA-O
XLogP2.07
TPSA111.03 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.48
LogP ≤ 52.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[2-[3-chloro-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[5-ethenyl-4-(hydroxymethyl)-1,2-dihydrotriazol-1-ium-3-yl]propan-2-ol?
The IUPAC name of (2S)-1-[4-[2-[3-chloro-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[5-ethenyl-4-(hydroxymethyl)-1,2-dihydrotriazol-1-ium-3-yl]propan-2-ol (CID 145119800) is (2S)-1-[4-[2-[3-chloro-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[5-ethenyl-4-(hydroxymethyl)-1,2-dihydrotriazol-1-ium-3-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[4-[2-[3-chloro-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[5-ethenyl-4-(hydroxymethyl)-1,2-dihydrotriazol-1-ium-3-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[4-[2-[3-chloro-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[5-ethenyl-4-(hydroxymethyl)-1,2-dihydrotriazol-1-ium-3-yl]propan-2-ol is C=CC1=C(CO)N(C[C@H](O)COc2ccc(C(C)(C)c3ccc(OC[C@@H](O)CCl)c(Cl)c3)cc2)N[NH2+]1.
What is the InChIKey of (2S)-1-[4-[2-[3-chloro-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[5-ethenyl-4-(hydroxymethyl)-1,2-dihydrotriazol-1-ium-3-yl]propan-2-ol?
The InChIKey is ZBSSFEXRKOGJSU-PMACEKPBSA-O. The full InChI is InChI=1S/C26H33Cl2N3O5/c1-4-23-24(14-32)31(30-29-23)13-20(34)16-35-21-8-5-17(6-9-21)26(2,3)18-7-10-25(22(28)11-18)36-15-19(33)12-27/h4-11,19-20,29-30,32-34H,1,12-16H2,2-3H3/p+1/t19-,20-/m0/s1.
What are the key properties of (2S)-1-[4-[2-[3-chloro-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[5-ethenyl-4-(hydroxymethyl)-1,2-dihydrotriazol-1-ium-3-yl]propan-2-ol?
(2S)-1-[4-[2-[3-chloro-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[5-ethenyl-4-(hydroxymethyl)-1,2-dihydrotriazol-1-ium-3-yl]propan-2-ol has a molecular weight of 539.48 g/mol, XLogP of 2.07, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[2-[3-chloro-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[5-ethenyl-4-(hydroxymethyl)-1,2-dihydrotriazol-1-ium-3-yl]propan-2-ol is sourced from PubChem (CID 145119800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).