4-methoxy-2-[10-(4-methoxy-1-methylquinolin-1-ium-2-yl)decyl]-1-methylquinolin-1-ium;1-methyl-2-[12-(1-methylquinolin-1-ium-2-yl)dodecyl]quinolin-1-ium;tetraiodide

C64H84I4N4O2 — CID 161336811

IUPAC4-methoxy-2-[10-(4-methoxy-1-methylquinolin-1-ium-2-yl)decyl]-1-methylquinolin-1-ium;1-methyl-2-[12-(1-methylquinolin-1-ium-2-yl)dodecyl]quinolin-1-ium;tetraiodide
SMILESCOc1cc(CCCCCCCCCCc2cc(OC)c3ccccc3[n+]2C)[n+](C)c2ccccc12.C[n+]1c(CCCCCCCCCCCCc2ccc3ccccc3[n+]2C)ccc2ccccc21.[I-].[I-].[I-].[I-]
InChIInChI=1S/C32H42N2O2.C32H42N2.4HI/c1-33-25(23-31(35-3)27-19-13-15-21-29(27)33)17-11-9-7-5-6-8-10-12-18-26-24-32(36-4)28-20-14-16-22-30(28)34(26)2;1-33-29(25-23-27-17-13-15-21-31(27)33)19-11-9-7-5-3-4-6-8-10-12-20-30-26-24-28-18-14-16-22-32(28)34(30)2;;;;/h13-16,19-24H,5-12,17-18H2,1-4H3;13-18,21-26H,3-12,19-20H2,1-2H3;4*1H/q2*+2;;;;/p-4
InChIKeySMYHVOPXOQYVNA-UHFFFAOYSA-J
MW1449.02 g/mol
LogP1.91
Rot. Bonds26

About 4-methoxy-2-[10-(4-methoxy-1-methylquinolin-1-ium-2-yl)decyl]-1-methylquinolin-1-ium;1-methyl-2-[12-(1-methylquinolin-1-ium-2-yl)dodecyl]quinolin-1-ium;tetraiodide

4-methoxy-2-[10-(4-methoxy-1-methylquinolin-1-ium-2-yl)decyl]-1-methylquinolin-1-ium;1-methyl-2-[12-(1-methylquinolin-1-ium-2-yl)dodecyl]quinolin-1-ium;tetraiodide (PubChem CID 161336811) has the molecular formula C64H84I4N4O2 and a molecular weight of 1449.02 g/mol. Its IUPAC name is 4-methoxy-2-[10-(4-methoxy-1-methylquinolin-1-ium-2-yl)decyl]-1-methylquinolin-1-ium;1-methyl-2-[12-(1-methylquinolin-1-ium-2-yl)dodecyl]quinolin-1-ium;tetraiodide.

Molecular Properties

Compound Name4-methoxy-2-[10-(4-methoxy-1-methylquinolin-1-ium-2-yl)decyl]-1-methylquinolin-1-ium;1-methyl-2-[12-(1-methylquinolin-1-ium-2-yl)dodecyl]quinolin-1-ium;tetraiodide
PubChem CID161336811
Molecular FormulaC64H84I4N4O2
Molecular Weight1449.02 g/mol
Exact Mass1448.28
IUPAC Name4-methoxy-2-[10-(4-methoxy-1-methylquinolin-1-ium-2-yl)decyl]-1-methylquinolin-1-ium;1-methyl-2-[12-(1-methylquinolin-1-ium-2-yl)dodecyl]quinolin-1-ium;tetraiodide
SMILESCOc1cc(CCCCCCCCCCc2cc(OC)c3ccccc3[n+]2C)[n+](C)c2ccccc12.C[n+]1c(CCCCCCCCCCCCc2ccc3ccccc3[n+]2C)ccc2ccccc21.[I-].[I-].[I-].[I-]
InChIInChI=1S/C32H42N2O2.C32H42N2.4HI/c1-33-25(23-31(35-3)27-19-13-15-21-29(27)33)17-11-9-7-5-6-8-10-12-18-26-24-32(36-4)28-20-14-16-22-30(28)34(26)2;1-33-29(25-23-27-17-13-15-21-31(27)33)19-11-9-7-5-3-4-6-8-10-12-20-30-26-24-28-18-14-16-22-32(28)34(30)2;;;;/h13-16,19-24H,5-12,17-18H2,1-4H3;13-18,21-26H,3-12,19-20H2,1-2H3;4*1H/q2*+2;;;;/p-4
InChIKeySMYHVOPXOQYVNA-UHFFFAOYSA-J
XLogP1.91
TPSA33.98 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms74
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001449.02
LogP ≤ 51.91
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[10-(4-methoxy-1-methylquinolin-1-ium-2-yl)decyl]-1-methylquinolin-1-ium;1-methyl-2-[12-(1-methylquinolin-1-ium-2-yl)dodecyl]quinolin-1-ium;tetraiodide?
The IUPAC name of 4-methoxy-2-[10-(4-methoxy-1-methylquinolin-1-ium-2-yl)decyl]-1-methylquinolin-1-ium;1-methyl-2-[12-(1-methylquinolin-1-ium-2-yl)dodecyl]quinolin-1-ium;tetraiodide (CID 161336811) is 4-methoxy-2-[10-(4-methoxy-1-methylquinolin-1-ium-2-yl)decyl]-1-methylquinolin-1-ium;1-methyl-2-[12-(1-methylquinolin-1-ium-2-yl)dodecyl]quinolin-1-ium;tetraiodide.
What is the SMILES notation for 4-methoxy-2-[10-(4-methoxy-1-methylquinolin-1-ium-2-yl)decyl]-1-methylquinolin-1-ium;1-methyl-2-[12-(1-methylquinolin-1-ium-2-yl)dodecyl]quinolin-1-ium;tetraiodide?
The canonical SMILES for 4-methoxy-2-[10-(4-methoxy-1-methylquinolin-1-ium-2-yl)decyl]-1-methylquinolin-1-ium;1-methyl-2-[12-(1-methylquinolin-1-ium-2-yl)dodecyl]quinolin-1-ium;tetraiodide is COc1cc(CCCCCCCCCCc2cc(OC)c3ccccc3[n+]2C)[n+](C)c2ccccc12.C[n+]1c(CCCCCCCCCCCCc2ccc3ccccc3[n+]2C)ccc2ccccc21.[I-].[I-].[I-].[I-].
What is the InChIKey of 4-methoxy-2-[10-(4-methoxy-1-methylquinolin-1-ium-2-yl)decyl]-1-methylquinolin-1-ium;1-methyl-2-[12-(1-methylquinolin-1-ium-2-yl)dodecyl]quinolin-1-ium;tetraiodide?
The InChIKey is SMYHVOPXOQYVNA-UHFFFAOYSA-J. The full InChI is InChI=1S/C32H42N2O2.C32H42N2.4HI/c1-33-25(23-31(35-3)27-19-13-15-21-29(27)33)17-11-9-7-5-6-8-10-12-18-26-24-32(36-4)28-20-14-16-22-30(28)34(26)2;1-33-29(25-23-27-17-13-15-21-31(27)33)19-11-9-7-5-3-4-6-8-10-12-20-30-26-24-28-18-14-16-22-32(28)34(30)2;;;;/h13-16,19-24H,5-12,17-18H2,1-4H3;13-18,21-26H,3-12,19-20H2,1-2H3;4*1H/q2*+2;;;;/p-4.
What are the key properties of 4-methoxy-2-[10-(4-methoxy-1-methylquinolin-1-ium-2-yl)decyl]-1-methylquinolin-1-ium;1-methyl-2-[12-(1-methylquinolin-1-ium-2-yl)dodecyl]quinolin-1-ium;tetraiodide?
4-methoxy-2-[10-(4-methoxy-1-methylquinolin-1-ium-2-yl)decyl]-1-methylquinolin-1-ium;1-methyl-2-[12-(1-methylquinolin-1-ium-2-yl)dodecyl]quinolin-1-ium;tetraiodide has a molecular weight of 1449.02 g/mol, XLogP of 1.91, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[10-(4-methoxy-1-methylquinolin-1-ium-2-yl)decyl]-1-methylquinolin-1-ium;1-methyl-2-[12-(1-methylquinolin-1-ium-2-yl)dodecyl]quinolin-1-ium;tetraiodide is sourced from PubChem (CID 161336811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).