1-methyl-4-[10-(1-methylquinolin-1-ium-4-yl)oxydecoxy]quinolin-1-ium

C30H38N2O2+2 — CID 10723507

IUPAC1-methyl-4-[10-(1-methylquinolin-1-ium-4-yl)oxydecoxy]quinolin-1-ium
SMILESC[n+]1ccc(OCCCCCCCCCCOc2cc[n+](C)c3ccccc23)c2ccccc21
InChIInChI=1S/C30H38N2O2/c1-31-21-19-29(25-15-9-11-17-27(25)31)33-23-13-7-5-3-4-6-8-14-24-34-30-20-22-32(2)28-18-12-10-16-26(28)30/h9-12,15-22H,3-8,13-14,23-24H2,1-2H3/q+2
InChIKeyAQPIRXSKYDBNDZ-UHFFFAOYSA-N
MW458.65 g/mol
LogP6.22
Rot. Bonds13

About 1-methyl-4-[10-(1-methylquinolin-1-ium-4-yl)oxydecoxy]quinolin-1-ium

1-methyl-4-[10-(1-methylquinolin-1-ium-4-yl)oxydecoxy]quinolin-1-ium (PubChem CID 10723507) has the molecular formula C30H38N2O2+2 and a molecular weight of 458.65 g/mol. Its IUPAC name is 1-methyl-4-[10-(1-methylquinolin-1-ium-4-yl)oxydecoxy]quinolin-1-ium.

Molecular Properties

Compound Name1-methyl-4-[10-(1-methylquinolin-1-ium-4-yl)oxydecoxy]quinolin-1-ium
PubChem CID10723507
Molecular FormulaC30H38N2O2+2
Molecular Weight458.65 g/mol
Exact Mass458.29
IUPAC Name1-methyl-4-[10-(1-methylquinolin-1-ium-4-yl)oxydecoxy]quinolin-1-ium
SMILESC[n+]1ccc(OCCCCCCCCCCOc2cc[n+](C)c3ccccc23)c2ccccc21
InChIInChI=1S/C30H38N2O2/c1-31-21-19-29(25-15-9-11-17-27(25)31)33-23-13-7-5-3-4-6-8-14-24-34-30-20-22-32(2)28-18-12-10-16-26(28)30/h9-12,15-22H,3-8,13-14,23-24H2,1-2H3/q+2
InChIKeyAQPIRXSKYDBNDZ-UHFFFAOYSA-N
XLogP6.22
TPSA26.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.65
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[10-(1-methylquinolin-1-ium-4-yl)oxydecoxy]quinolin-1-ium?
The IUPAC name of 1-methyl-4-[10-(1-methylquinolin-1-ium-4-yl)oxydecoxy]quinolin-1-ium (CID 10723507) is 1-methyl-4-[10-(1-methylquinolin-1-ium-4-yl)oxydecoxy]quinolin-1-ium.
What is the SMILES notation for 1-methyl-4-[10-(1-methylquinolin-1-ium-4-yl)oxydecoxy]quinolin-1-ium?
The canonical SMILES for 1-methyl-4-[10-(1-methylquinolin-1-ium-4-yl)oxydecoxy]quinolin-1-ium is C[n+]1ccc(OCCCCCCCCCCOc2cc[n+](C)c3ccccc23)c2ccccc21.
What is the InChIKey of 1-methyl-4-[10-(1-methylquinolin-1-ium-4-yl)oxydecoxy]quinolin-1-ium?
The InChIKey is AQPIRXSKYDBNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O2/c1-31-21-19-29(25-15-9-11-17-27(25)31)33-23-13-7-5-3-4-6-8-14-24-34-30-20-22-32(2)28-18-12-10-16-26(28)30/h9-12,15-22H,3-8,13-14,23-24H2,1-2H3/q+2.
What are the key properties of 1-methyl-4-[10-(1-methylquinolin-1-ium-4-yl)oxydecoxy]quinolin-1-ium?
1-methyl-4-[10-(1-methylquinolin-1-ium-4-yl)oxydecoxy]quinolin-1-ium has a molecular weight of 458.65 g/mol, XLogP of 6.22, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[10-(1-methylquinolin-1-ium-4-yl)oxydecoxy]quinolin-1-ium is sourced from PubChem (CID 10723507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).