(2E)-1-butyl-2-[(E)-3-(1-butylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline chloride

C29H33ClN2 — CID 54604713

IUPAC(2E)-1-butyl-2-[(E)-3-(1-butylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline chloride
SMILESCCCCN1/C(=C/C=C/c2ccc3ccccc3[n+]2CCCC)C=Cc2ccccc21.[Cl-]
InChIInChI=1S/C29H33N2.ClH/c1-3-5-22-30-26(20-18-24-12-7-9-16-28(24)30)14-11-15-27-21-19-25-13-8-10-17-29(25)31(27)23-6-4-2;/h7-21H,3-6,22-23H2,1-2H3;1H/q+1;/p-1
InChIKeyNBAGMYCXBAEOHZ-UHFFFAOYSA-M
MW445.05 g/mol
LogP4.16
Rot. Bonds8

About (2E)-1-butyl-2-[(E)-3-(1-butylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline chloride

(2E)-1-butyl-2-[(E)-3-(1-butylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline chloride (PubChem CID 54604713) has the molecular formula C29H33ClN2 and a molecular weight of 445.05 g/mol. Its IUPAC name is (2E)-1-butyl-2-[(E)-3-(1-butylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline chloride.

Molecular Properties

Compound Name(2E)-1-butyl-2-[(E)-3-(1-butylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline chloride
PubChem CID54604713
Molecular FormulaC29H33ClN2
Molecular Weight445.05 g/mol
Exact Mass444.23
IUPAC Name(2E)-1-butyl-2-[(E)-3-(1-butylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline chloride
SMILESCCCCN1/C(=C/C=C/c2ccc3ccccc3[n+]2CCCC)C=Cc2ccccc21.[Cl-]
InChIInChI=1S/C29H33N2.ClH/c1-3-5-22-30-26(20-18-24-12-7-9-16-28(24)30)14-11-15-27-21-19-25-13-8-10-17-29(25)31(27)23-6-4-2;/h7-21H,3-6,22-23H2,1-2H3;1H/q+1;/p-1
InChIKeyNBAGMYCXBAEOHZ-UHFFFAOYSA-M
XLogP4.16
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.05
LogP ≤ 54.16
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-butyl-2-[(E)-3-(1-butylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline chloride?
The IUPAC name of (2E)-1-butyl-2-[(E)-3-(1-butylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline chloride (CID 54604713) is (2E)-1-butyl-2-[(E)-3-(1-butylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline chloride.
What is the SMILES notation for (2E)-1-butyl-2-[(E)-3-(1-butylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline chloride?
The canonical SMILES for (2E)-1-butyl-2-[(E)-3-(1-butylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline chloride is CCCCN1/C(=C/C=C/c2ccc3ccccc3[n+]2CCCC)C=Cc2ccccc21.[Cl-].
What is the InChIKey of (2E)-1-butyl-2-[(E)-3-(1-butylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline chloride?
The InChIKey is NBAGMYCXBAEOHZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H33N2.ClH/c1-3-5-22-30-26(20-18-24-12-7-9-16-28(24)30)14-11-15-27-21-19-25-13-8-10-17-29(25)31(27)23-6-4-2;/h7-21H,3-6,22-23H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (2E)-1-butyl-2-[(E)-3-(1-butylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline chloride?
(2E)-1-butyl-2-[(E)-3-(1-butylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline chloride has a molecular weight of 445.05 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-butyl-2-[(E)-3-(1-butylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline chloride is sourced from PubChem (CID 54604713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).