3-butoxypropyl-bis[(E)-3-phenylprop-2-enyl]azanium

C25H34NO+ — CID 7323709

IUPAC3-butoxypropyl-bis[(E)-3-phenylprop-2-enyl]azanium
SMILESCCCCOCCC[NH+](C/C=C/c1ccccc1)C/C=C/c1ccccc1
InChIInChI=1S/C25H33NO/c1-2-3-22-27-23-12-21-26(19-10-17-24-13-6-4-7-14-24)20-11-18-25-15-8-5-9-16-25/h4-11,13-18H,2-3,12,19-23H2,1H3/p+1/b17-10+,18-11+
InChIKeyIDQUKJSMJVRASN-ODPUSEOTSA-O
MW364.55 g/mol
LogP4.50
Rot. Bonds13

About 3-butoxypropyl-bis[(E)-3-phenylprop-2-enyl]azanium

3-butoxypropyl-bis[(E)-3-phenylprop-2-enyl]azanium (PubChem CID 7323709) has the molecular formula C25H34NO+ and a molecular weight of 364.55 g/mol. Its IUPAC name is 3-butoxypropyl-bis[(E)-3-phenylprop-2-enyl]azanium.

Molecular Properties

Compound Name3-butoxypropyl-bis[(E)-3-phenylprop-2-enyl]azanium
PubChem CID7323709
Molecular FormulaC25H34NO+
Molecular Weight364.55 g/mol
Exact Mass364.26
IUPAC Name3-butoxypropyl-bis[(E)-3-phenylprop-2-enyl]azanium
SMILESCCCCOCCC[NH+](C/C=C/c1ccccc1)C/C=C/c1ccccc1
InChIInChI=1S/C25H33NO/c1-2-3-22-27-23-12-21-26(19-10-17-24-13-6-4-7-14-24)20-11-18-25-15-8-5-9-16-25/h4-11,13-18H,2-3,12,19-23H2,1H3/p+1/b17-10+,18-11+
InChIKeyIDQUKJSMJVRASN-ODPUSEOTSA-O
XLogP4.50
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.55
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E)-N-(2-methoxyethyl)-3-phenyl-N-[(2E)-3-phenylprop-2-en-1-yl]prop-2-en-1-amine
CID 6377750
N-cinnamyl-N-[3-(4-morpholinyl)propyl]amine
CID 5769215
N-cinnamyl-N-(3-ethoxypropyl)amine
CID 6198631
N-benzyl-6-(4-phenylbutoxy)hexan-1-amine
CID 10914757
5-[3-(Dibenzylamino)-2-fluoropropoxy]pentan-1-amine
CID 138695230
1-[3-(Dibenzylamino)-2-fluoropropoxy]pentan-3-amine
CID 138695606
1-[3-(Dibenzylamino)-2-fluoropropoxy]pentan-1-amine
CID 176145602
1,2-Ethanediamine, N-(2,2-diphenylethyl)-N'-(3-ethoxypropyl)-
CID 10381752
N-(3-ethoxypropyl)-N-(3-phenyl-2-propynyl)amine
CID 1814861
3-ethoxy-N-(3-phenylprop-2-ynyl)propan-1-amine;hydrochloride
CID 2966798
N'-(3,3-diphenylpropyl)-N-(3-ethoxypropyl)ethane-1,2-diamine
CID 16076495
(2-Methoxyethyl)(3-phenyl-2-propen-1-YL)amine
CID 6387608

Frequently Asked Questions

What is the IUPAC name of 3-butoxypropyl-bis[(E)-3-phenylprop-2-enyl]azanium?
The IUPAC name of 3-butoxypropyl-bis[(E)-3-phenylprop-2-enyl]azanium (CID 7323709) is 3-butoxypropyl-bis[(E)-3-phenylprop-2-enyl]azanium.
What is the SMILES notation for 3-butoxypropyl-bis[(E)-3-phenylprop-2-enyl]azanium?
The canonical SMILES for 3-butoxypropyl-bis[(E)-3-phenylprop-2-enyl]azanium is CCCCOCCC[NH+](C/C=C/c1ccccc1)C/C=C/c1ccccc1.
What is the InChIKey of 3-butoxypropyl-bis[(E)-3-phenylprop-2-enyl]azanium?
The InChIKey is IDQUKJSMJVRASN-ODPUSEOTSA-O. The full InChI is InChI=1S/C25H33NO/c1-2-3-22-27-23-12-21-26(19-10-17-24-13-6-4-7-14-24)20-11-18-25-15-8-5-9-16-25/h4-11,13-18H,2-3,12,19-23H2,1H3/p+1/b17-10+,18-11+.
What are the key properties of 3-butoxypropyl-bis[(E)-3-phenylprop-2-enyl]azanium?
3-butoxypropyl-bis[(E)-3-phenylprop-2-enyl]azanium has a molecular weight of 364.55 g/mol, XLogP of 4.50, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxypropyl-bis[(E)-3-phenylprop-2-enyl]azanium is sourced from PubChem (CID 7323709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).