1-(11-quinolin-1-ium-1-ylundecyl)quinolin-1-ium

C29H36N2+2 — CID 11238482

IUPAC1-(11-quinolin-1-ium-1-ylundecyl)quinolin-1-ium
SMILESc1ccc2c(c1)ccc[n+]2CCCCCCCCCCC[n+]1cccc2ccccc21
InChIInChI=1S/C29H36N2/c1(2-4-6-12-22-30-24-14-18-26-16-8-10-20-28(26)30)3-5-7-13-23-31-25-15-19-27-17-9-11-21-29(27)31/h8-11,14-21,24-25H,1-7,12-13,22-23H2/q+2
InChIKeyXZWPKRVTYLJQOV-UHFFFAOYSA-N
MW412.62 g/mol
LogP6.78
Rot. Bonds12

About 1-(11-quinolin-1-ium-1-ylundecyl)quinolin-1-ium

1-(11-quinolin-1-ium-1-ylundecyl)quinolin-1-ium (PubChem CID 11238482) has the molecular formula C29H36N2+2 and a molecular weight of 412.62 g/mol. Its IUPAC name is 1-(11-quinolin-1-ium-1-ylundecyl)quinolin-1-ium.

Molecular Properties

Compound Name1-(11-quinolin-1-ium-1-ylundecyl)quinolin-1-ium
PubChem CID11238482
Molecular FormulaC29H36N2+2
Molecular Weight412.62 g/mol
Exact Mass412.29
IUPAC Name1-(11-quinolin-1-ium-1-ylundecyl)quinolin-1-ium
SMILESc1ccc2c(c1)ccc[n+]2CCCCCCCCCCC[n+]1cccc2ccccc21
InChIInChI=1S/C29H36N2/c1(2-4-6-12-22-30-24-14-18-26-16-8-10-20-28(26)30)3-5-7-13-23-31-25-15-19-27-17-9-11-21-29(27)31/h8-11,14-21,24-25H,1-7,12-13,22-23H2/q+2
InChIKeyXZWPKRVTYLJQOV-UHFFFAOYSA-N
XLogP6.78
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.62
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(8-quinolin-1-ium-1-yloctyl)quinolin-1-ium dibromide
CID 54581375
CID 13422438
CID 13422438
1-(8-pyridin-1-ium-1-yloctyl)quinolin-1-ium
CID 72724908
1-(2-quinolin-1-ium-1-ylethyl)quinolin-1-ium dibromide
CID 53422079
1-[3-[4-[4-(3-quinolin-1-ium-1-ylpropyl)phenyl]phenyl]propyl]quinolin-1-ium
CID 72721562
4-quinolin-1-ium-1-ylbutyl acetate
CID 68782899
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-[5-(2-aminopyridin-1-ium-1-yl)pentyl]pyridin-1-ium-2-amine dibromide
CID 138811091
1-[5-[3-(5-isoquinolin-2-ium-2-ylpent-1-ynyl)-5-(5-quinolin-1-ium-1-ylpent-1-ynyl)phenyl]pent-4-ynyl]quinolin-1-ium tribromide
CID 46851523
1-[8-(4-aminoquinolin-1-ium-1-yl)octyl]quinolin-1-ium-4-amine
CID 10842005

Frequently Asked Questions

What is the IUPAC name of 1-(11-quinolin-1-ium-1-ylundecyl)quinolin-1-ium?
The IUPAC name of 1-(11-quinolin-1-ium-1-ylundecyl)quinolin-1-ium (CID 11238482) is 1-(11-quinolin-1-ium-1-ylundecyl)quinolin-1-ium.
What is the SMILES notation for 1-(11-quinolin-1-ium-1-ylundecyl)quinolin-1-ium?
The canonical SMILES for 1-(11-quinolin-1-ium-1-ylundecyl)quinolin-1-ium is c1ccc2c(c1)ccc[n+]2CCCCCCCCCCC[n+]1cccc2ccccc21.
What is the InChIKey of 1-(11-quinolin-1-ium-1-ylundecyl)quinolin-1-ium?
The InChIKey is XZWPKRVTYLJQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2/c1(2-4-6-12-22-30-24-14-18-26-16-8-10-20-28(26)30)3-5-7-13-23-31-25-15-19-27-17-9-11-21-29(27)31/h8-11,14-21,24-25H,1-7,12-13,22-23H2/q+2.
What are the key properties of 1-(11-quinolin-1-ium-1-ylundecyl)quinolin-1-ium?
1-(11-quinolin-1-ium-1-ylundecyl)quinolin-1-ium has a molecular weight of 412.62 g/mol, XLogP of 6.78, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(11-quinolin-1-ium-1-ylundecyl)quinolin-1-ium is sourced from PubChem (CID 11238482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).