(2E)-1-ethyl-2-[(E)-3-(1-ethyl-3,4-dihydroquinolin-1-ium-2-yl)prop-2-enylidene]-3,4-dihydroquinoline chloride

C25H29ClN2 — CID 44574109

IUPAC(2E)-1-ethyl-2-[(E)-3-(1-ethyl-3,4-dihydroquinolin-1-ium-2-yl)prop-2-enylidene]-3,4-dihydroquinoline chloride
SMILESCCN1/C(=C/C=C/C2=[N+](CC)c3ccccc3CC2)CCc2ccccc21.[Cl-]
InChIInChI=1S/C25H29N2.ClH/c1-3-26-22(18-16-20-10-5-7-14-24(20)26)12-9-13-23-19-17-21-11-6-8-15-25(21)27(23)4-2;/h5-15H,3-4,16-19H2,1-2H3;1H/q+1;/p-1
InChIKeyBIAPRCMTCVOGGX-UHFFFAOYSA-M
MW392.97 g/mol
LogP2.65
Rot. Bonds4

About (2E)-1-ethyl-2-[(E)-3-(1-ethyl-3,4-dihydroquinolin-1-ium-2-yl)prop-2-enylidene]-3,4-dihydroquinoline chloride

(2E)-1-ethyl-2-[(E)-3-(1-ethyl-3,4-dihydroquinolin-1-ium-2-yl)prop-2-enylidene]-3,4-dihydroquinoline chloride (PubChem CID 44574109) has the molecular formula C25H29ClN2 and a molecular weight of 392.97 g/mol. Its IUPAC name is (2E)-1-ethyl-2-[(E)-3-(1-ethyl-3,4-dihydroquinolin-1-ium-2-yl)prop-2-enylidene]-3,4-dihydroquinoline chloride.

Molecular Properties

Compound Name(2E)-1-ethyl-2-[(E)-3-(1-ethyl-3,4-dihydroquinolin-1-ium-2-yl)prop-2-enylidene]-3,4-dihydroquinoline chloride
PubChem CID44574109
Molecular FormulaC25H29ClN2
Molecular Weight392.97 g/mol
Exact Mass392.20
IUPAC Name(2E)-1-ethyl-2-[(E)-3-(1-ethyl-3,4-dihydroquinolin-1-ium-2-yl)prop-2-enylidene]-3,4-dihydroquinoline chloride
SMILESCCN1/C(=C/C=C/C2=[N+](CC)c3ccccc3CC2)CCc2ccccc21.[Cl-]
InChIInChI=1S/C25H29N2.ClH/c1-3-26-22(18-16-20-10-5-7-14-24(20)26)12-9-13-23-19-17-21-11-6-8-15-25(21)27(23)4-2;/h5-15H,3-4,16-19H2,1-2H3;1H/q+1;/p-1
InChIKeyBIAPRCMTCVOGGX-UHFFFAOYSA-M
XLogP2.65
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.97
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-1-ethyl-2-[(E)-3-(1-ethyl-3,4-dihydroquinolin-1-ium-2-yl)prop-2-enylidene]-3,4-dihydroquinoline chloride?
The IUPAC name of (2E)-1-ethyl-2-[(E)-3-(1-ethyl-3,4-dihydroquinolin-1-ium-2-yl)prop-2-enylidene]-3,4-dihydroquinoline chloride (CID 44574109) is (2E)-1-ethyl-2-[(E)-3-(1-ethyl-3,4-dihydroquinolin-1-ium-2-yl)prop-2-enylidene]-3,4-dihydroquinoline chloride.
What is the SMILES notation for (2E)-1-ethyl-2-[(E)-3-(1-ethyl-3,4-dihydroquinolin-1-ium-2-yl)prop-2-enylidene]-3,4-dihydroquinoline chloride?
The canonical SMILES for (2E)-1-ethyl-2-[(E)-3-(1-ethyl-3,4-dihydroquinolin-1-ium-2-yl)prop-2-enylidene]-3,4-dihydroquinoline chloride is CCN1/C(=C/C=C/C2=[N+](CC)c3ccccc3CC2)CCc2ccccc21.[Cl-].
What is the InChIKey of (2E)-1-ethyl-2-[(E)-3-(1-ethyl-3,4-dihydroquinolin-1-ium-2-yl)prop-2-enylidene]-3,4-dihydroquinoline chloride?
The InChIKey is BIAPRCMTCVOGGX-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H29N2.ClH/c1-3-26-22(18-16-20-10-5-7-14-24(20)26)12-9-13-23-19-17-21-11-6-8-15-25(21)27(23)4-2;/h5-15H,3-4,16-19H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (2E)-1-ethyl-2-[(E)-3-(1-ethyl-3,4-dihydroquinolin-1-ium-2-yl)prop-2-enylidene]-3,4-dihydroquinoline chloride?
(2E)-1-ethyl-2-[(E)-3-(1-ethyl-3,4-dihydroquinolin-1-ium-2-yl)prop-2-enylidene]-3,4-dihydroquinoline chloride has a molecular weight of 392.97 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-ethyl-2-[(E)-3-(1-ethyl-3,4-dihydroquinolin-1-ium-2-yl)prop-2-enylidene]-3,4-dihydroquinoline chloride is sourced from PubChem (CID 44574109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).