4-[2-(2-butyl-2H-furan-1-ium-5-id-5-yl)ethyl]-2-[2-[4-[(2S)-1-[[(2S)-2-hydroxypropyl]amino]propan-2-yl]pyrrol-4-ylium-2-yl]ethoxy]phenol

C28H41N2O4+ — CID 163179287

IUPAC4-[2-(2-butyl-2H-furan-1-ium-5-id-5-yl)ethyl]-2-[2-[4-[(2S)-1-[[(2S)-2-hydroxypropyl]amino]propan-2-yl]pyrrol-4-ylium-2-yl]ethoxy]phenol
SMILESCCCCC1C=C[C-](CCc2ccc(O)c(OCCC3=C[C+]([C@H](C)CNC[C@H](C)O)C=N3)c2)[OH+]1
InChIInChI=1S/C28H40N2O4/c1-4-5-6-25-10-11-26(34-25)9-7-22-8-12-27(32)28(15-22)33-14-13-24-16-23(19-30-24)20(2)17-29-18-21(3)31/h8,10-12,15-16,19-21,25,29,31,34H,4-7,9,13-14,17-18H2,1-3H3/p+1/t20-,21+,25?/m1/s1
InChIKeyVSGGUMPNEQQKEE-GJAAFAAWSA-O
MW469.65 g/mol
LogP4.43
Rot. Bonds15

About 4-[2-(2-butyl-2H-furan-1-ium-5-id-5-yl)ethyl]-2-[2-[4-[(2S)-1-[[(2S)-2-hydroxypropyl]amino]propan-2-yl]pyrrol-4-ylium-2-yl]ethoxy]phenol

4-[2-(2-butyl-2H-furan-1-ium-5-id-5-yl)ethyl]-2-[2-[4-[(2S)-1-[[(2S)-2-hydroxypropyl]amino]propan-2-yl]pyrrol-4-ylium-2-yl]ethoxy]phenol (PubChem CID 163179287) has the molecular formula C28H41N2O4+ and a molecular weight of 469.65 g/mol. Its IUPAC name is 4-[2-(2-butyl-2H-furan-1-ium-5-id-5-yl)ethyl]-2-[2-[4-[(2S)-1-[[(2S)-2-hydroxypropyl]amino]propan-2-yl]pyrrol-4-ylium-2-yl]ethoxy]phenol.

Molecular Properties

Compound Name4-[2-(2-butyl-2H-furan-1-ium-5-id-5-yl)ethyl]-2-[2-[4-[(2S)-1-[[(2S)-2-hydroxypropyl]amino]propan-2-yl]pyrrol-4-ylium-2-yl]ethoxy]phenol
PubChem CID163179287
Molecular FormulaC28H41N2O4+
Molecular Weight469.65 g/mol
Exact Mass469.31
IUPAC Name4-[2-(2-butyl-2H-furan-1-ium-5-id-5-yl)ethyl]-2-[2-[4-[(2S)-1-[[(2S)-2-hydroxypropyl]amino]propan-2-yl]pyrrol-4-ylium-2-yl]ethoxy]phenol
SMILESCCCCC1C=C[C-](CCc2ccc(O)c(OCCC3=C[C+]([C@H](C)CNC[C@H](C)O)C=N3)c2)[OH+]1
InChIInChI=1S/C28H40N2O4/c1-4-5-6-25-10-11-26(34-25)9-7-22-8-12-27(32)28(15-22)33-14-13-24-16-23(19-30-24)20(2)17-29-18-21(3)31/h8,10-12,15-16,19-21,25,29,31,34H,4-7,9,13-14,17-18H2,1-3H3/p+1/t20-,21+,25?/m1/s1
InChIKeyVSGGUMPNEQQKEE-GJAAFAAWSA-O
XLogP4.43
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.65
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-butyl-2H-furan-1-ium-5-id-5-yl)ethyl]-2-[2-[4-[(2S)-1-[[(2S)-2-hydroxypropyl]amino]propan-2-yl]pyrrol-4-ylium-2-yl]ethoxy]phenol?
The IUPAC name of 4-[2-(2-butyl-2H-furan-1-ium-5-id-5-yl)ethyl]-2-[2-[4-[(2S)-1-[[(2S)-2-hydroxypropyl]amino]propan-2-yl]pyrrol-4-ylium-2-yl]ethoxy]phenol (CID 163179287) is 4-[2-(2-butyl-2H-furan-1-ium-5-id-5-yl)ethyl]-2-[2-[4-[(2S)-1-[[(2S)-2-hydroxypropyl]amino]propan-2-yl]pyrrol-4-ylium-2-yl]ethoxy]phenol.
What is the SMILES notation for 4-[2-(2-butyl-2H-furan-1-ium-5-id-5-yl)ethyl]-2-[2-[4-[(2S)-1-[[(2S)-2-hydroxypropyl]amino]propan-2-yl]pyrrol-4-ylium-2-yl]ethoxy]phenol?
The canonical SMILES for 4-[2-(2-butyl-2H-furan-1-ium-5-id-5-yl)ethyl]-2-[2-[4-[(2S)-1-[[(2S)-2-hydroxypropyl]amino]propan-2-yl]pyrrol-4-ylium-2-yl]ethoxy]phenol is CCCCC1C=C[C-](CCc2ccc(O)c(OCCC3=C[C+]([C@H](C)CNC[C@H](C)O)C=N3)c2)[OH+]1.
What is the InChIKey of 4-[2-(2-butyl-2H-furan-1-ium-5-id-5-yl)ethyl]-2-[2-[4-[(2S)-1-[[(2S)-2-hydroxypropyl]amino]propan-2-yl]pyrrol-4-ylium-2-yl]ethoxy]phenol?
The InChIKey is VSGGUMPNEQQKEE-GJAAFAAWSA-O. The full InChI is InChI=1S/C28H40N2O4/c1-4-5-6-25-10-11-26(34-25)9-7-22-8-12-27(32)28(15-22)33-14-13-24-16-23(19-30-24)20(2)17-29-18-21(3)31/h8,10-12,15-16,19-21,25,29,31,34H,4-7,9,13-14,17-18H2,1-3H3/p+1/t20-,21+,25?/m1/s1.
What are the key properties of 4-[2-(2-butyl-2H-furan-1-ium-5-id-5-yl)ethyl]-2-[2-[4-[(2S)-1-[[(2S)-2-hydroxypropyl]amino]propan-2-yl]pyrrol-4-ylium-2-yl]ethoxy]phenol?
4-[2-(2-butyl-2H-furan-1-ium-5-id-5-yl)ethyl]-2-[2-[4-[(2S)-1-[[(2S)-2-hydroxypropyl]amino]propan-2-yl]pyrrol-4-ylium-2-yl]ethoxy]phenol has a molecular weight of 469.65 g/mol, XLogP of 4.43, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-butyl-2H-furan-1-ium-5-id-5-yl)ethyl]-2-[2-[4-[(2S)-1-[[(2S)-2-hydroxypropyl]amino]propan-2-yl]pyrrol-4-ylium-2-yl]ethoxy]phenol is sourced from PubChem (CID 163179287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).