[3-[4-[(1E,3E)-4-[4-(diethylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]-2-hydroxypropyl]-(2-hydroxyethyl)-dimethylazanium diacetate

C30H45N3O6 — CID 76844723

IUPAC[3-[4-[(1E,3E)-4-[4-(diethylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]-2-hydroxypropyl]-(2-hydroxyethyl)-dimethylazanium diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CCN(CC)c1ccc(/C=C/C=C/c2cc[n+](CC(O)C[N+](C)(C)CCO)cc2)cc1
InChIInChI=1S/C26H39N3O2.2C2H4O2/c1-5-28(6-2)25-13-11-23(12-14-25)9-7-8-10-24-15-17-27(18-16-24)21-26(31)22-29(3,4)19-20-30;2*1-2(3)4/h7-18,26,30-31H,5-6,19-22H2,1-4H3;2*1H3,(H,3,4)/q+2;;/p-2
InChIKeyRTMUHULZOGLCDF-UHFFFAOYSA-L
MW543.71 g/mol
LogP0.49
Rot. Bonds12

About [3-[4-[(1E,3E)-4-[4-(diethylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]-2-hydroxypropyl]-(2-hydroxyethyl)-dimethylazanium diacetate

[3-[4-[(1E,3E)-4-[4-(diethylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]-2-hydroxypropyl]-(2-hydroxyethyl)-dimethylazanium diacetate (PubChem CID 76844723) has the molecular formula C30H45N3O6 and a molecular weight of 543.71 g/mol. Its IUPAC name is [3-[4-[(1E,3E)-4-[4-(diethylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]-2-hydroxypropyl]-(2-hydroxyethyl)-dimethylazanium diacetate.

Molecular Properties

Compound Name[3-[4-[(1E,3E)-4-[4-(diethylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]-2-hydroxypropyl]-(2-hydroxyethyl)-dimethylazanium diacetate
PubChem CID76844723
Molecular FormulaC30H45N3O6
Molecular Weight543.71 g/mol
Exact Mass543.33
IUPAC Name[3-[4-[(1E,3E)-4-[4-(diethylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]-2-hydroxypropyl]-(2-hydroxyethyl)-dimethylazanium diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CCN(CC)c1ccc(/C=C/C=C/c2cc[n+](CC(O)C[N+](C)(C)CCO)cc2)cc1
InChIInChI=1S/C26H39N3O2.2C2H4O2/c1-5-28(6-2)25-13-11-23(12-14-25)9-7-8-10-24-15-17-27(18-16-24)21-26(31)22-29(3,4)19-20-30;2*1-2(3)4/h7-18,26,30-31H,5-6,19-22H2,1-4H3;2*1H3,(H,3,4)/q+2;;/p-2
InChIKeyRTMUHULZOGLCDF-UHFFFAOYSA-L
XLogP0.49
TPSA127.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.71
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[(1E,3E)-4-[4-(diethylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]-2-hydroxypropyl]-(2-hydroxyethyl)-dimethylazanium diacetate?
The IUPAC name of [3-[4-[(1E,3E)-4-[4-(diethylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]-2-hydroxypropyl]-(2-hydroxyethyl)-dimethylazanium diacetate (CID 76844723) is [3-[4-[(1E,3E)-4-[4-(diethylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]-2-hydroxypropyl]-(2-hydroxyethyl)-dimethylazanium diacetate.
What is the SMILES notation for [3-[4-[(1E,3E)-4-[4-(diethylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]-2-hydroxypropyl]-(2-hydroxyethyl)-dimethylazanium diacetate?
The canonical SMILES for [3-[4-[(1E,3E)-4-[4-(diethylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]-2-hydroxypropyl]-(2-hydroxyethyl)-dimethylazanium diacetate is CC(=O)[O-].CC(=O)[O-].CCN(CC)c1ccc(/C=C/C=C/c2cc[n+](CC(O)C[N+](C)(C)CCO)cc2)cc1.
What is the InChIKey of [3-[4-[(1E,3E)-4-[4-(diethylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]-2-hydroxypropyl]-(2-hydroxyethyl)-dimethylazanium diacetate?
The InChIKey is RTMUHULZOGLCDF-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H39N3O2.2C2H4O2/c1-5-28(6-2)25-13-11-23(12-14-25)9-7-8-10-24-15-17-27(18-16-24)21-26(31)22-29(3,4)19-20-30;2*1-2(3)4/h7-18,26,30-31H,5-6,19-22H2,1-4H3;2*1H3,(H,3,4)/q+2;;/p-2.
What are the key properties of [3-[4-[(1E,3E)-4-[4-(diethylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]-2-hydroxypropyl]-(2-hydroxyethyl)-dimethylazanium diacetate?
[3-[4-[(1E,3E)-4-[4-(diethylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]-2-hydroxypropyl]-(2-hydroxyethyl)-dimethylazanium diacetate has a molecular weight of 543.71 g/mol, XLogP of 0.49, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(1E,3E)-4-[4-(diethylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]-2-hydroxypropyl]-(2-hydroxyethyl)-dimethylazanium diacetate is sourced from PubChem (CID 76844723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).