2-[2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethyl-(2-hydroxyethyl)amino]ethanol

C30H34N2O4 — CID 71600022

IUPAC2-[2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethyl-(2-hydroxyethyl)amino]ethanol
SMILESCC1(C)CC(/C=C/c2ccc3ccc4cccc5ccc2c3c45)=[N+]([O-])C1OCCN(CCO)CCO
InChIInChI=1S/C30H34N2O4/c1-30(2)20-25(32(35)29(30)36-19-16-31(14-17-33)15-18-34)12-10-21-6-7-24-9-8-22-4-3-5-23-11-13-26(21)28(24)27(22)23/h3-13,29,33-34H,14-20H2,1-2H3/b12-10+
InChIKeyJMJWWTJBTCAYRF-ZRDIBKRKSA-N
MW486.61 g/mol
LogP4.61
Rot. Bonds10

About 2-[2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethyl-(2-hydroxyethyl)amino]ethanol

2-[2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethyl-(2-hydroxyethyl)amino]ethanol (PubChem CID 71600022) has the molecular formula C30H34N2O4 and a molecular weight of 486.61 g/mol. Its IUPAC name is 2-[2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethyl-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name2-[2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethyl-(2-hydroxyethyl)amino]ethanol
PubChem CID71600022
Molecular FormulaC30H34N2O4
Molecular Weight486.61 g/mol
Exact Mass486.25
IUPAC Name2-[2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethyl-(2-hydroxyethyl)amino]ethanol
SMILESCC1(C)CC(/C=C/c2ccc3ccc4cccc5ccc2c3c45)=[N+]([O-])C1OCCN(CCO)CCO
InChIInChI=1S/C30H34N2O4/c1-30(2)20-25(32(35)29(30)36-19-16-31(14-17-33)15-18-34)12-10-21-6-7-24-9-8-22-4-3-5-23-11-13-26(21)28(24)27(22)23/h3-13,29,33-34H,14-20H2,1-2H3/b12-10+
InChIKeyJMJWWTJBTCAYRF-ZRDIBKRKSA-N
XLogP4.61
TPSA79.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethyl-(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 2-[2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethyl-(2-hydroxyethyl)amino]ethanol (CID 71600022) is 2-[2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethyl-(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 2-[2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethyl-(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 2-[2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethyl-(2-hydroxyethyl)amino]ethanol is CC1(C)CC(/C=C/c2ccc3ccc4cccc5ccc2c3c45)=[N+]([O-])C1OCCN(CCO)CCO.
What is the InChIKey of 2-[2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethyl-(2-hydroxyethyl)amino]ethanol?
The InChIKey is JMJWWTJBTCAYRF-ZRDIBKRKSA-N. The full InChI is InChI=1S/C30H34N2O4/c1-30(2)20-25(32(35)29(30)36-19-16-31(14-17-33)15-18-34)12-10-21-6-7-24-9-8-22-4-3-5-23-11-13-26(21)28(24)27(22)23/h3-13,29,33-34H,14-20H2,1-2H3/b12-10+.
What are the key properties of 2-[2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethyl-(2-hydroxyethyl)amino]ethanol?
2-[2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethyl-(2-hydroxyethyl)amino]ethanol has a molecular weight of 486.61 g/mol, XLogP of 4.61, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethyl-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 71600022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).