[(2S)-3-[4-[(2R)-3-[di(propan-2-yl)azaniumyl]-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-di(propan-2-yl)azanium

C24H46N2O4+2 — CID 7072663

IUPAC[(2S)-3-[4-[(2R)-3-[di(propan-2-yl)azaniumyl]-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-di(propan-2-yl)azanium
SMILESCC(C)[NH+](C[C@H](O)COc1ccc(OC[C@H](O)C[NH+](C(C)C)C(C)C)cc1)C(C)C
InChIInChI=1S/C24H44N2O4/c1-17(2)25(18(3)4)13-21(27)15-29-23-9-11-24(12-10-23)30-16-22(28)14-26(19(5)6)20(7)8/h9-12,17-22,27-28H,13-16H2,1-8H3/p+2/t21-,22+
InChIKeyYTBAPACWXUSPOY-SZPZYZBQSA-P
MW426.64 g/mol
LogP0.57
Rot. Bonds14

About [(2S)-3-[4-[(2R)-3-[di(propan-2-yl)azaniumyl]-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-di(propan-2-yl)azanium

[(2S)-3-[4-[(2R)-3-[di(propan-2-yl)azaniumyl]-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-di(propan-2-yl)azanium (PubChem CID 7072663) has the molecular formula C24H46N2O4+2 and a molecular weight of 426.64 g/mol. Its IUPAC name is [(2S)-3-[4-[(2R)-3-[di(propan-2-yl)azaniumyl]-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-di(propan-2-yl)azanium.

Molecular Properties

Compound Name[(2S)-3-[4-[(2R)-3-[di(propan-2-yl)azaniumyl]-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-di(propan-2-yl)azanium
PubChem CID7072663
Molecular FormulaC24H46N2O4+2
Molecular Weight426.64 g/mol
Exact Mass426.34
IUPAC Name[(2S)-3-[4-[(2R)-3-[di(propan-2-yl)azaniumyl]-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-di(propan-2-yl)azanium
SMILESCC(C)[NH+](C[C@H](O)COc1ccc(OC[C@H](O)C[NH+](C(C)C)C(C)C)cc1)C(C)C
InChIInChI=1S/C24H44N2O4/c1-17(2)25(18(3)4)13-21(27)15-29-23-9-11-24(12-10-23)30-16-22(28)14-26(19(5)6)20(7)8/h9-12,17-22,27-28H,13-16H2,1-8H3/p+2/t21-,22+
InChIKeyYTBAPACWXUSPOY-SZPZYZBQSA-P
XLogP0.57
TPSA67.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.64
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[4-[(2R)-3-[di(propan-2-yl)azaniumyl]-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-di(propan-2-yl)azanium?
The IUPAC name of [(2S)-3-[4-[(2R)-3-[di(propan-2-yl)azaniumyl]-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-di(propan-2-yl)azanium (CID 7072663) is [(2S)-3-[4-[(2R)-3-[di(propan-2-yl)azaniumyl]-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-di(propan-2-yl)azanium.
What is the SMILES notation for [(2S)-3-[4-[(2R)-3-[di(propan-2-yl)azaniumyl]-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-di(propan-2-yl)azanium?
The canonical SMILES for [(2S)-3-[4-[(2R)-3-[di(propan-2-yl)azaniumyl]-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-di(propan-2-yl)azanium is CC(C)[NH+](C[C@H](O)COc1ccc(OC[C@H](O)C[NH+](C(C)C)C(C)C)cc1)C(C)C.
What is the InChIKey of [(2S)-3-[4-[(2R)-3-[di(propan-2-yl)azaniumyl]-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-di(propan-2-yl)azanium?
The InChIKey is YTBAPACWXUSPOY-SZPZYZBQSA-P. The full InChI is InChI=1S/C24H44N2O4/c1-17(2)25(18(3)4)13-21(27)15-29-23-9-11-24(12-10-23)30-16-22(28)14-26(19(5)6)20(7)8/h9-12,17-22,27-28H,13-16H2,1-8H3/p+2/t21-,22+.
What are the key properties of [(2S)-3-[4-[(2R)-3-[di(propan-2-yl)azaniumyl]-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-di(propan-2-yl)azanium?
[(2S)-3-[4-[(2R)-3-[di(propan-2-yl)azaniumyl]-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-di(propan-2-yl)azanium has a molecular weight of 426.64 g/mol, XLogP of 0.57, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[4-[(2R)-3-[di(propan-2-yl)azaniumyl]-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-di(propan-2-yl)azanium is sourced from PubChem (CID 7072663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).