1-methyl-4-[12-(1-methylquinolin-1-ium-4-yl)dodecyl]quinolin-1-ium

C32H42N2+2 — CID 10508981

IUPAC1-methyl-4-[12-(1-methylquinolin-1-ium-4-yl)dodecyl]quinolin-1-ium
SMILESC[n+]1ccc(CCCCCCCCCCCCc2cc[n+](C)c3ccccc23)c2ccccc21
InChIInChI=1S/C32H42N2/c1-33-25-23-27(29-19-13-15-21-31(29)33)17-11-9-7-5-3-4-6-8-10-12-18-28-24-26-34(2)32-22-16-14-20-30(28)32/h13-16,19-26H,3-12,17-18H2,1-2H3/q+2
InChIKeyQIEMZTYFFISERP-UHFFFAOYSA-N
MW454.70 g/mol
LogP7.33
Rot. Bonds13

About 1-methyl-4-[12-(1-methylquinolin-1-ium-4-yl)dodecyl]quinolin-1-ium

1-methyl-4-[12-(1-methylquinolin-1-ium-4-yl)dodecyl]quinolin-1-ium (PubChem CID 10508981) has the molecular formula C32H42N2+2 and a molecular weight of 454.70 g/mol. Its IUPAC name is 1-methyl-4-[12-(1-methylquinolin-1-ium-4-yl)dodecyl]quinolin-1-ium.

Molecular Properties

Compound Name1-methyl-4-[12-(1-methylquinolin-1-ium-4-yl)dodecyl]quinolin-1-ium
PubChem CID10508981
Molecular FormulaC32H42N2+2
Molecular Weight454.70 g/mol
Exact Mass454.33
IUPAC Name1-methyl-4-[12-(1-methylquinolin-1-ium-4-yl)dodecyl]quinolin-1-ium
SMILESC[n+]1ccc(CCCCCCCCCCCCc2cc[n+](C)c3ccccc23)c2ccccc21
InChIInChI=1S/C32H42N2/c1-33-25-23-27(29-19-13-15-21-31(29)33)17-11-9-7-5-3-4-6-8-10-12-18-28-24-26-34(2)32-22-16-14-20-30(28)32/h13-16,19-26H,3-12,17-18H2,1-2H3/q+2
InChIKeyQIEMZTYFFISERP-UHFFFAOYSA-N
XLogP7.33
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.70
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[12-(1-methylquinolin-1-ium-4-yl)dodecyl]quinolin-1-ium?
The IUPAC name of 1-methyl-4-[12-(1-methylquinolin-1-ium-4-yl)dodecyl]quinolin-1-ium (CID 10508981) is 1-methyl-4-[12-(1-methylquinolin-1-ium-4-yl)dodecyl]quinolin-1-ium.
What is the SMILES notation for 1-methyl-4-[12-(1-methylquinolin-1-ium-4-yl)dodecyl]quinolin-1-ium?
The canonical SMILES for 1-methyl-4-[12-(1-methylquinolin-1-ium-4-yl)dodecyl]quinolin-1-ium is C[n+]1ccc(CCCCCCCCCCCCc2cc[n+](C)c3ccccc23)c2ccccc21.
What is the InChIKey of 1-methyl-4-[12-(1-methylquinolin-1-ium-4-yl)dodecyl]quinolin-1-ium?
The InChIKey is QIEMZTYFFISERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2/c1-33-25-23-27(29-19-13-15-21-31(29)33)17-11-9-7-5-3-4-6-8-10-12-18-28-24-26-34(2)32-22-16-14-20-30(28)32/h13-16,19-26H,3-12,17-18H2,1-2H3/q+2.
What are the key properties of 1-methyl-4-[12-(1-methylquinolin-1-ium-4-yl)dodecyl]quinolin-1-ium?
1-methyl-4-[12-(1-methylquinolin-1-ium-4-yl)dodecyl]quinolin-1-ium has a molecular weight of 454.70 g/mol, XLogP of 7.33, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[12-(1-methylquinolin-1-ium-4-yl)dodecyl]quinolin-1-ium is sourced from PubChem (CID 10508981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).