N,N-dibutyl-5-[5-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]thiophen-2-yl]thiophen-2-amine iodide

C28H33IN2S2 — CID 53344052

IUPACN,N-dibutyl-5-[5-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]thiophen-2-yl]thiophen-2-amine iodide
SMILESCCCCN(CCCC)c1ccc(-c2ccc(/C=C/c3ccc4ccccc4[n+]3C)s2)s1.[I-]
InChIInChI=1S/C28H33N2S2.HI/c1-4-6-20-30(21-7-5-2)28-19-18-27(32-28)26-17-16-24(31-26)15-14-23-13-12-22-10-8-9-11-25(22)29(23)3;/h8-19H,4-7,20-21H2,1-3H3;1H/q+1;/p-1
InChIKeyMBFXFQZXQNRUOJ-UHFFFAOYSA-M
MW588.62 g/mol
LogP5.04
Rot. Bonds10

About N,N-dibutyl-5-[5-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]thiophen-2-yl]thiophen-2-amine iodide

N,N-dibutyl-5-[5-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]thiophen-2-yl]thiophen-2-amine iodide (PubChem CID 53344052) has the molecular formula C28H33IN2S2 and a molecular weight of 588.62 g/mol. Its IUPAC name is N,N-dibutyl-5-[5-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]thiophen-2-yl]thiophen-2-amine iodide.

Molecular Properties

Compound NameN,N-dibutyl-5-[5-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]thiophen-2-yl]thiophen-2-amine iodide
PubChem CID53344052
Molecular FormulaC28H33IN2S2
Molecular Weight588.62 g/mol
Exact Mass588.11
IUPAC NameN,N-dibutyl-5-[5-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]thiophen-2-yl]thiophen-2-amine iodide
SMILESCCCCN(CCCC)c1ccc(-c2ccc(/C=C/c3ccc4ccccc4[n+]3C)s2)s1.[I-]
InChIInChI=1S/C28H33N2S2.HI/c1-4-6-20-30(21-7-5-2)28-19-18-27(32-28)26-17-16-24(31-26)15-14-23-13-12-22-10-8-9-11-25(22)29(23)3;/h8-19H,4-7,20-21H2,1-3H3;1H/q+1;/p-1
InChIKeyMBFXFQZXQNRUOJ-UHFFFAOYSA-M
XLogP5.04
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.62
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-5-[5-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]thiophen-2-yl]thiophen-2-amine iodide?
The IUPAC name of N,N-dibutyl-5-[5-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]thiophen-2-yl]thiophen-2-amine iodide (CID 53344052) is N,N-dibutyl-5-[5-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]thiophen-2-yl]thiophen-2-amine iodide.
What is the SMILES notation for N,N-dibutyl-5-[5-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]thiophen-2-yl]thiophen-2-amine iodide?
The canonical SMILES for N,N-dibutyl-5-[5-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]thiophen-2-yl]thiophen-2-amine iodide is CCCCN(CCCC)c1ccc(-c2ccc(/C=C/c3ccc4ccccc4[n+]3C)s2)s1.[I-].
What is the InChIKey of N,N-dibutyl-5-[5-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]thiophen-2-yl]thiophen-2-amine iodide?
The InChIKey is MBFXFQZXQNRUOJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H33N2S2.HI/c1-4-6-20-30(21-7-5-2)28-19-18-27(32-28)26-17-16-24(31-26)15-14-23-13-12-22-10-8-9-11-25(22)29(23)3;/h8-19H,4-7,20-21H2,1-3H3;1H/q+1;/p-1.
What are the key properties of N,N-dibutyl-5-[5-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]thiophen-2-yl]thiophen-2-amine iodide?
N,N-dibutyl-5-[5-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]thiophen-2-yl]thiophen-2-amine iodide has a molecular weight of 588.62 g/mol, XLogP of 5.04, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-5-[5-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]thiophen-2-yl]thiophen-2-amine iodide is sourced from PubChem (CID 53344052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).