1-[3-[4-[4-(3-quinolin-1-ium-1-ylpropyl)phenyl]phenyl]propyl]quinolin-1-ium

C36H34N2+2 — CID 72721562

IUPAC1-[3-[4-[4-(3-quinolin-1-ium-1-ylpropyl)phenyl]phenyl]propyl]quinolin-1-ium
SMILESc1ccc2c(c1)ccc[n+]2CCCc1ccc(-c2ccc(CCC[n+]3cccc4ccccc43)cc2)cc1
InChIInChI=1S/C36H34N2/c1-3-15-35-33(11-1)13-7-27-37(35)25-5-9-29-17-21-31(22-18-29)32-23-19-30(20-24-32)10-6-26-38-28-8-14-34-12-2-4-16-36(34)38/h1-4,7-8,11-24,27-28H,5-6,9-10,25-26H2/q+2
InChIKeyVBPPLABNTVWXFN-UHFFFAOYSA-N
MW494.68 g/mol
LogP7.50
Rot. Bonds9

About 1-[3-[4-[4-(3-quinolin-1-ium-1-ylpropyl)phenyl]phenyl]propyl]quinolin-1-ium

1-[3-[4-[4-(3-quinolin-1-ium-1-ylpropyl)phenyl]phenyl]propyl]quinolin-1-ium (PubChem CID 72721562) has the molecular formula C36H34N2+2 and a molecular weight of 494.68 g/mol. Its IUPAC name is 1-[3-[4-[4-(3-quinolin-1-ium-1-ylpropyl)phenyl]phenyl]propyl]quinolin-1-ium.

Molecular Properties

Compound Name1-[3-[4-[4-(3-quinolin-1-ium-1-ylpropyl)phenyl]phenyl]propyl]quinolin-1-ium
PubChem CID72721562
Molecular FormulaC36H34N2+2
Molecular Weight494.68 g/mol
Exact Mass494.27
IUPAC Name1-[3-[4-[4-(3-quinolin-1-ium-1-ylpropyl)phenyl]phenyl]propyl]quinolin-1-ium
SMILESc1ccc2c(c1)ccc[n+]2CCCc1ccc(-c2ccc(CCC[n+]3cccc4ccccc43)cc2)cc1
InChIInChI=1S/C36H34N2/c1-3-15-35-33(11-1)13-7-27-37(35)25-5-9-29-17-21-31(22-18-29)32-23-19-30(20-24-32)10-6-26-38-28-8-14-34-12-2-4-16-36(34)38/h1-4,7-8,11-24,27-28H,5-6,9-10,25-26H2/q+2
InChIKeyVBPPLABNTVWXFN-UHFFFAOYSA-N
XLogP7.50
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[3-[4-[4-(3-quinolin-1-ium-1-ylpropyl)phenyl]phenyl]propyl]quinolin-1-ium with MolForge

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Related Compounds

1-(11-quinolin-1-ium-1-ylundecyl)quinolin-1-ium
CID 11238482
1-(8-quinolin-1-ium-1-yloctyl)quinolin-1-ium dibromide
CID 54581375
1-(2-quinolin-1-ium-1-ylethyl)quinolin-1-ium dibromide
CID 53422079
CID 13422438
CID 13422438
1-(8-pyridin-1-ium-1-yloctyl)quinolin-1-ium
CID 72724908
1-(naphthalen-2-ylmethyl)quinolin-1-ium
CID 139742100
1-(2-chloroethyl)quinolin-1-ium perchlorate
CID 44887346
1-[5-[3-(5-quinolin-1-ium-1-ylpent-1-ynyl)phenyl]pent-4-ynyl]quinolin-1-ium dibromide
CID 24743102
1-[(E)-4-quinolin-1-ium-1-ylbut-2-enyl]quinolin-1-ium dibromide
CID 54580374
1-benzylquinolin-1-ium;1,1,2,2-tetraphenylethane-1,2-diol
CID 162212914
methane;1-(3-phenylpropyl)-4-[1-[3-[4-[1-(3-phenylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 158181985
bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)pentyl]borane;1-butylquinolin-1-ium
CID 159011377

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[4-(3-quinolin-1-ium-1-ylpropyl)phenyl]phenyl]propyl]quinolin-1-ium?
The IUPAC name of 1-[3-[4-[4-(3-quinolin-1-ium-1-ylpropyl)phenyl]phenyl]propyl]quinolin-1-ium (CID 72721562) is 1-[3-[4-[4-(3-quinolin-1-ium-1-ylpropyl)phenyl]phenyl]propyl]quinolin-1-ium.
What is the SMILES notation for 1-[3-[4-[4-(3-quinolin-1-ium-1-ylpropyl)phenyl]phenyl]propyl]quinolin-1-ium?
The canonical SMILES for 1-[3-[4-[4-(3-quinolin-1-ium-1-ylpropyl)phenyl]phenyl]propyl]quinolin-1-ium is c1ccc2c(c1)ccc[n+]2CCCc1ccc(-c2ccc(CCC[n+]3cccc4ccccc43)cc2)cc1.
What is the InChIKey of 1-[3-[4-[4-(3-quinolin-1-ium-1-ylpropyl)phenyl]phenyl]propyl]quinolin-1-ium?
The InChIKey is VBPPLABNTVWXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N2/c1-3-15-35-33(11-1)13-7-27-37(35)25-5-9-29-17-21-31(22-18-29)32-23-19-30(20-24-32)10-6-26-38-28-8-14-34-12-2-4-16-36(34)38/h1-4,7-8,11-24,27-28H,5-6,9-10,25-26H2/q+2.
What are the key properties of 1-[3-[4-[4-(3-quinolin-1-ium-1-ylpropyl)phenyl]phenyl]propyl]quinolin-1-ium?
1-[3-[4-[4-(3-quinolin-1-ium-1-ylpropyl)phenyl]phenyl]propyl]quinolin-1-ium has a molecular weight of 494.68 g/mol, XLogP of 7.50, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[4-(3-quinolin-1-ium-1-ylpropyl)phenyl]phenyl]propyl]quinolin-1-ium is sourced from PubChem (CID 72721562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).