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

C28H33N2S2+ — CID 53344053

IUPACN,N-dibutyl-5-[5-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]thiophen-2-yl]thiophen-2-amine
SMILESCCCCN(CCCC)c1ccc(-c2ccc(/C=C/c3ccc4ccccc4[n+]3C)s2)s1
InChIInChI=1S/C28H33N2S2/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/q+1
InChIKeyUNVAHJSQYRZGQY-UHFFFAOYSA-N
MW461.72 g/mol
LogP8.03
Rot. Bonds10

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

N,N-dibutyl-5-[5-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]thiophen-2-yl]thiophen-2-amine (PubChem CID 53344053) has the molecular formula C28H33N2S2+ and a molecular weight of 461.72 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.

Molecular Properties

Compound NameN,N-dibutyl-5-[5-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]thiophen-2-yl]thiophen-2-amine
PubChem CID53344053
Molecular FormulaC28H33N2S2+
Molecular Weight461.72 g/mol
Exact Mass461.21
IUPAC NameN,N-dibutyl-5-[5-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]thiophen-2-yl]thiophen-2-amine
SMILESCCCCN(CCCC)c1ccc(-c2ccc(/C=C/c3ccc4ccccc4[n+]3C)s2)s1
InChIInChI=1S/C28H33N2S2/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/q+1
InChIKeyUNVAHJSQYRZGQY-UHFFFAOYSA-N
XLogP8.03
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.72
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', '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?
The IUPAC name of N,N-dibutyl-5-[5-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]thiophen-2-yl]thiophen-2-amine (CID 53344053) is N,N-dibutyl-5-[5-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]thiophen-2-yl]thiophen-2-amine.
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?
The canonical SMILES for N,N-dibutyl-5-[5-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]thiophen-2-yl]thiophen-2-amine is CCCCN(CCCC)c1ccc(-c2ccc(/C=C/c3ccc4ccccc4[n+]3C)s2)s1.
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?
The InChIKey is UNVAHJSQYRZGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N2S2/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/q+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?
N,N-dibutyl-5-[5-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]thiophen-2-yl]thiophen-2-amine has a molecular weight of 461.72 g/mol, XLogP of 8.03, 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 is sourced from PubChem (CID 53344053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).