[(2R)-3-[5-(3-butan-2-yloxy-3-oxopropyl)-2-cyanophenoxy]-2-hydroxypropyl]-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-dimethylazanium

C30H41N2O4+ — CID 68607513

IUPAC[(2R)-3-[5-(3-butan-2-yloxy-3-oxopropyl)-2-cyanophenoxy]-2-hydroxypropyl]-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-dimethylazanium
SMILESCCC(C)OC(=O)CCc1ccc(C#N)c(OC[C@H](O)C[N+](C)(C)CCC2Cc3ccccc3C2)c1
InChIInChI=1S/C30H41N2O4/c1-5-22(2)36-30(34)13-11-23-10-12-27(19-31)29(18-23)35-21-28(33)20-32(3,4)15-14-24-16-25-8-6-7-9-26(25)17-24/h6-10,12,18,22,24,28,33H,5,11,13-17,20-21H2,1-4H3/q+1/t22?,28-/m1/s1
InChIKeyFIKZYNCHBFSGAI-AALRHGRASA-N
MW493.67 g/mol
LogP4.45
Rot. Bonds13

About [(2R)-3-[5-(3-butan-2-yloxy-3-oxopropyl)-2-cyanophenoxy]-2-hydroxypropyl]-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-dimethylazanium

[(2R)-3-[5-(3-butan-2-yloxy-3-oxopropyl)-2-cyanophenoxy]-2-hydroxypropyl]-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-dimethylazanium (PubChem CID 68607513) has the molecular formula C30H41N2O4+ and a molecular weight of 493.67 g/mol. Its IUPAC name is [(2R)-3-[5-(3-butan-2-yloxy-3-oxopropyl)-2-cyanophenoxy]-2-hydroxypropyl]-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(2R)-3-[5-(3-butan-2-yloxy-3-oxopropyl)-2-cyanophenoxy]-2-hydroxypropyl]-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-dimethylazanium
PubChem CID68607513
Molecular FormulaC30H41N2O4+
Molecular Weight493.67 g/mol
Exact Mass493.31
IUPAC Name[(2R)-3-[5-(3-butan-2-yloxy-3-oxopropyl)-2-cyanophenoxy]-2-hydroxypropyl]-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-dimethylazanium
SMILESCCC(C)OC(=O)CCc1ccc(C#N)c(OC[C@H](O)C[N+](C)(C)CCC2Cc3ccccc3C2)c1
InChIInChI=1S/C30H41N2O4/c1-5-22(2)36-30(34)13-11-23-10-12-27(19-31)29(18-23)35-21-28(33)20-32(3,4)15-14-24-16-25-8-6-7-9-26(25)17-24/h6-10,12,18,22,24,28,33H,5,11,13-17,20-21H2,1-4H3/q+1/t22?,28-/m1/s1
InChIKeyFIKZYNCHBFSGAI-AALRHGRASA-N
XLogP4.45
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.67
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[5-(3-butan-2-yloxy-3-oxopropyl)-2-cyanophenoxy]-2-hydroxypropyl]-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-dimethylazanium?
The IUPAC name of [(2R)-3-[5-(3-butan-2-yloxy-3-oxopropyl)-2-cyanophenoxy]-2-hydroxypropyl]-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-dimethylazanium (CID 68607513) is [(2R)-3-[5-(3-butan-2-yloxy-3-oxopropyl)-2-cyanophenoxy]-2-hydroxypropyl]-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-dimethylazanium.
What is the SMILES notation for [(2R)-3-[5-(3-butan-2-yloxy-3-oxopropyl)-2-cyanophenoxy]-2-hydroxypropyl]-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-dimethylazanium?
The canonical SMILES for [(2R)-3-[5-(3-butan-2-yloxy-3-oxopropyl)-2-cyanophenoxy]-2-hydroxypropyl]-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-dimethylazanium is CCC(C)OC(=O)CCc1ccc(C#N)c(OC[C@H](O)C[N+](C)(C)CCC2Cc3ccccc3C2)c1.
What is the InChIKey of [(2R)-3-[5-(3-butan-2-yloxy-3-oxopropyl)-2-cyanophenoxy]-2-hydroxypropyl]-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-dimethylazanium?
The InChIKey is FIKZYNCHBFSGAI-AALRHGRASA-N. The full InChI is InChI=1S/C30H41N2O4/c1-5-22(2)36-30(34)13-11-23-10-12-27(19-31)29(18-23)35-21-28(33)20-32(3,4)15-14-24-16-25-8-6-7-9-26(25)17-24/h6-10,12,18,22,24,28,33H,5,11,13-17,20-21H2,1-4H3/q+1/t22?,28-/m1/s1.
What are the key properties of [(2R)-3-[5-(3-butan-2-yloxy-3-oxopropyl)-2-cyanophenoxy]-2-hydroxypropyl]-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-dimethylazanium?
[(2R)-3-[5-(3-butan-2-yloxy-3-oxopropyl)-2-cyanophenoxy]-2-hydroxypropyl]-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-dimethylazanium has a molecular weight of 493.67 g/mol, XLogP of 4.45, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[5-(3-butan-2-yloxy-3-oxopropyl)-2-cyanophenoxy]-2-hydroxypropyl]-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-dimethylazanium is sourced from PubChem (CID 68607513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).