[3-[1-(1,3-dihydro-2-benzofuran-4-yl)ethoxy]-5-[ethyl(dimethyl)azaniumyl]carbonyl-1H-pyrrole-2-carbonyl]-trimethylazanium

C23H33N3O4+2 — CID 174178848

IUPAC[3-[1-(1,3-dihydro-2-benzofuran-4-yl)ethoxy]-5-[ethyl(dimethyl)azaniumyl]carbonyl-1H-pyrrole-2-carbonyl]-trimethylazanium
SMILESCC[N+](C)(C)C(=O)c1cc(OC(C)c2cccc3c2COC3)c(C(=O)[N+](C)(C)C)[nH]1
InChIInChI=1S/C23H32N3O4/c1-8-26(6,7)22(27)19-12-20(21(24-19)23(28)25(3,4)5)30-15(2)17-11-9-10-16-13-29-14-18(16)17/h9-12,15H,8,13-14H2,1-7H3/q+1/p+1
InChIKeyONZQLGXQDNYPJY-UHFFFAOYSA-O
MW415.53 g/mol
LogP3.27
Rot. Bonds6

About [3-[1-(1,3-dihydro-2-benzofuran-4-yl)ethoxy]-5-[ethyl(dimethyl)azaniumyl]carbonyl-1H-pyrrole-2-carbonyl]-trimethylazanium

[3-[1-(1,3-dihydro-2-benzofuran-4-yl)ethoxy]-5-[ethyl(dimethyl)azaniumyl]carbonyl-1H-pyrrole-2-carbonyl]-trimethylazanium (PubChem CID 174178848) has the molecular formula C23H33N3O4+2 and a molecular weight of 415.53 g/mol. Its IUPAC name is [3-[1-(1,3-dihydro-2-benzofuran-4-yl)ethoxy]-5-[ethyl(dimethyl)azaniumyl]carbonyl-1H-pyrrole-2-carbonyl]-trimethylazanium.

Molecular Properties

Compound Name[3-[1-(1,3-dihydro-2-benzofuran-4-yl)ethoxy]-5-[ethyl(dimethyl)azaniumyl]carbonyl-1H-pyrrole-2-carbonyl]-trimethylazanium
PubChem CID174178848
Molecular FormulaC23H33N3O4+2
Molecular Weight415.53 g/mol
Exact Mass415.25
IUPAC Name[3-[1-(1,3-dihydro-2-benzofuran-4-yl)ethoxy]-5-[ethyl(dimethyl)azaniumyl]carbonyl-1H-pyrrole-2-carbonyl]-trimethylazanium
SMILESCC[N+](C)(C)C(=O)c1cc(OC(C)c2cccc3c2COC3)c(C(=O)[N+](C)(C)C)[nH]1
InChIInChI=1S/C23H32N3O4/c1-8-26(6,7)22(27)19-12-20(21(24-19)23(28)25(3,4)5)30-15(2)17-11-9-10-16-13-29-14-18(16)17/h9-12,15H,8,13-14H2,1-7H3/q+1/p+1
InChIKeyONZQLGXQDNYPJY-UHFFFAOYSA-O
XLogP3.27
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [3-[1-(1,3-dihydro-2-benzofuran-4-yl)ethoxy]-5-[ethyl(dimethyl)azaniumyl]carbonyl-1H-pyrrole-2-carbonyl]-trimethylazanium?
The IUPAC name of [3-[1-(1,3-dihydro-2-benzofuran-4-yl)ethoxy]-5-[ethyl(dimethyl)azaniumyl]carbonyl-1H-pyrrole-2-carbonyl]-trimethylazanium (CID 174178848) is [3-[1-(1,3-dihydro-2-benzofuran-4-yl)ethoxy]-5-[ethyl(dimethyl)azaniumyl]carbonyl-1H-pyrrole-2-carbonyl]-trimethylazanium.
What is the SMILES notation for [3-[1-(1,3-dihydro-2-benzofuran-4-yl)ethoxy]-5-[ethyl(dimethyl)azaniumyl]carbonyl-1H-pyrrole-2-carbonyl]-trimethylazanium?
The canonical SMILES for [3-[1-(1,3-dihydro-2-benzofuran-4-yl)ethoxy]-5-[ethyl(dimethyl)azaniumyl]carbonyl-1H-pyrrole-2-carbonyl]-trimethylazanium is CC[N+](C)(C)C(=O)c1cc(OC(C)c2cccc3c2COC3)c(C(=O)[N+](C)(C)C)[nH]1.
What is the InChIKey of [3-[1-(1,3-dihydro-2-benzofuran-4-yl)ethoxy]-5-[ethyl(dimethyl)azaniumyl]carbonyl-1H-pyrrole-2-carbonyl]-trimethylazanium?
The InChIKey is ONZQLGXQDNYPJY-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H32N3O4/c1-8-26(6,7)22(27)19-12-20(21(24-19)23(28)25(3,4)5)30-15(2)17-11-9-10-16-13-29-14-18(16)17/h9-12,15H,8,13-14H2,1-7H3/q+1/p+1.
What are the key properties of [3-[1-(1,3-dihydro-2-benzofuran-4-yl)ethoxy]-5-[ethyl(dimethyl)azaniumyl]carbonyl-1H-pyrrole-2-carbonyl]-trimethylazanium?
[3-[1-(1,3-dihydro-2-benzofuran-4-yl)ethoxy]-5-[ethyl(dimethyl)azaniumyl]carbonyl-1H-pyrrole-2-carbonyl]-trimethylazanium has a molecular weight of 415.53 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-(1,3-dihydro-2-benzofuran-4-yl)ethoxy]-5-[ethyl(dimethyl)azaniumyl]carbonyl-1H-pyrrole-2-carbonyl]-trimethylazanium is sourced from PubChem (CID 174178848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).