3-[butyl-[2-[(2S,4S)-4-[(E,3E)-3-[(5E)-5-ethylidene-1,3-dioxolan-4-ylidene]prop-1-enyl]-2-methylpyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium

C25H44N3O3+ — CID 142121347

IUPAC3-[butyl-[2-[(2S,4S)-4-[(E,3E)-3-[(5E)-5-ethylidene-1,3-dioxolan-4-ylidene]prop-1-enyl]-2-methylpyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium
SMILESC/C=C1/OCO/C1=C/C=C/[C@@H]1C[C@H](C)N(CC(=O)N(CCCC)CCC[N+](C)(C)C)C1
InChIInChI=1S/C25H44N3O3/c1-7-9-14-26(15-11-16-28(4,5)6)25(29)19-27-18-22(17-21(27)3)12-10-13-24-23(8-2)30-20-31-24/h8,10,12-13,21-22H,7,9,11,14-20H2,1-6H3/q+1/b12-10+,23-8+,24-13+/t21-,22+/m0/s1
InChIKeyLYRVEUSWUANUBG-SOJONYQYSA-N
MW434.65 g/mol
LogP3.77
Rot. Bonds11

About 3-[butyl-[2-[(2S,4S)-4-[(E,3E)-3-[(5E)-5-ethylidene-1,3-dioxolan-4-ylidene]prop-1-enyl]-2-methylpyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium

3-[butyl-[2-[(2S,4S)-4-[(E,3E)-3-[(5E)-5-ethylidene-1,3-dioxolan-4-ylidene]prop-1-enyl]-2-methylpyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium (PubChem CID 142121347) has the molecular formula C25H44N3O3+ and a molecular weight of 434.65 g/mol. Its IUPAC name is 3-[butyl-[2-[(2S,4S)-4-[(E,3E)-3-[(5E)-5-ethylidene-1,3-dioxolan-4-ylidene]prop-1-enyl]-2-methylpyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[butyl-[2-[(2S,4S)-4-[(E,3E)-3-[(5E)-5-ethylidene-1,3-dioxolan-4-ylidene]prop-1-enyl]-2-methylpyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium
PubChem CID142121347
Molecular FormulaC25H44N3O3+
Molecular Weight434.65 g/mol
Exact Mass434.34
IUPAC Name3-[butyl-[2-[(2S,4S)-4-[(E,3E)-3-[(5E)-5-ethylidene-1,3-dioxolan-4-ylidene]prop-1-enyl]-2-methylpyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium
SMILESC/C=C1/OCO/C1=C/C=C/[C@@H]1C[C@H](C)N(CC(=O)N(CCCC)CCC[N+](C)(C)C)C1
InChIInChI=1S/C25H44N3O3/c1-7-9-14-26(15-11-16-28(4,5)6)25(29)19-27-18-22(17-21(27)3)12-10-13-24-23(8-2)30-20-31-24/h8,10,12-13,21-22H,7,9,11,14-20H2,1-6H3/q+1/b12-10+,23-8+,24-13+/t21-,22+/m0/s1
InChIKeyLYRVEUSWUANUBG-SOJONYQYSA-N
XLogP3.77
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.65
LogP ≤ 53.77
H-Bond Donors ≤ 50
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-[butyl-[2-[(2S,4S)-4-[(E,3E)-3-[(5E)-5-ethylidene-1,3-dioxolan-4-ylidene]prop-1-enyl]-2-methylpyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium?
The IUPAC name of 3-[butyl-[2-[(2S,4S)-4-[(E,3E)-3-[(5E)-5-ethylidene-1,3-dioxolan-4-ylidene]prop-1-enyl]-2-methylpyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium (CID 142121347) is 3-[butyl-[2-[(2S,4S)-4-[(E,3E)-3-[(5E)-5-ethylidene-1,3-dioxolan-4-ylidene]prop-1-enyl]-2-methylpyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium.
What is the SMILES notation for 3-[butyl-[2-[(2S,4S)-4-[(E,3E)-3-[(5E)-5-ethylidene-1,3-dioxolan-4-ylidene]prop-1-enyl]-2-methylpyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium?
The canonical SMILES for 3-[butyl-[2-[(2S,4S)-4-[(E,3E)-3-[(5E)-5-ethylidene-1,3-dioxolan-4-ylidene]prop-1-enyl]-2-methylpyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium is C/C=C1/OCO/C1=C/C=C/[C@@H]1C[C@H](C)N(CC(=O)N(CCCC)CCC[N+](C)(C)C)C1.
What is the InChIKey of 3-[butyl-[2-[(2S,4S)-4-[(E,3E)-3-[(5E)-5-ethylidene-1,3-dioxolan-4-ylidene]prop-1-enyl]-2-methylpyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium?
The InChIKey is LYRVEUSWUANUBG-SOJONYQYSA-N. The full InChI is InChI=1S/C25H44N3O3/c1-7-9-14-26(15-11-16-28(4,5)6)25(29)19-27-18-22(17-21(27)3)12-10-13-24-23(8-2)30-20-31-24/h8,10,12-13,21-22H,7,9,11,14-20H2,1-6H3/q+1/b12-10+,23-8+,24-13+/t21-,22+/m0/s1.
What are the key properties of 3-[butyl-[2-[(2S,4S)-4-[(E,3E)-3-[(5E)-5-ethylidene-1,3-dioxolan-4-ylidene]prop-1-enyl]-2-methylpyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium?
3-[butyl-[2-[(2S,4S)-4-[(E,3E)-3-[(5E)-5-ethylidene-1,3-dioxolan-4-ylidene]prop-1-enyl]-2-methylpyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium has a molecular weight of 434.65 g/mol, XLogP of 3.77, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl-[2-[(2S,4S)-4-[(E,3E)-3-[(5E)-5-ethylidene-1,3-dioxolan-4-ylidene]prop-1-enyl]-2-methylpyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium is sourced from PubChem (CID 142121347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).