1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium-4-amine;1-hexadecylpyridin-1-ium;triacetate

C57H87N5O6 — CID 123131905

IUPAC1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium-4-amine;1-hexadecylpyridin-1-ium;triacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CCCCCCCCCCCCCCCC[n+]1ccccc1.Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21
InChIInChI=1S/C30H38N4.C21H38N.3C2H4O2/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34;1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;3*1-2(3)4/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3;15,17-18,20-21H,2-14,16,19H2,1H3;3*1H3,(H,3,4)/q;+1;;;/p-1
InChIKeyZACPHCCJSKOSJN-UHFFFAOYSA-M
MW938.35 g/mol
LogP8.89
Rot. Bonds26

About 1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium-4-amine;1-hexadecylpyridin-1-ium;triacetate

1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium-4-amine;1-hexadecylpyridin-1-ium;triacetate (PubChem CID 123131905) has the molecular formula C57H87N5O6 and a molecular weight of 938.35 g/mol. Its IUPAC name is 1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium-4-amine;1-hexadecylpyridin-1-ium;triacetate.

Molecular Properties

Compound Name1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium-4-amine;1-hexadecylpyridin-1-ium;triacetate
PubChem CID123131905
Molecular FormulaC57H87N5O6
Molecular Weight938.35 g/mol
Exact Mass937.67
IUPAC Name1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium-4-amine;1-hexadecylpyridin-1-ium;triacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CCCCCCCCCCCCCCCC[n+]1ccccc1.Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21
InChIInChI=1S/C30H38N4.C21H38N.3C2H4O2/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34;1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;3*1-2(3)4/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3;15,17-18,20-21H,2-14,16,19H2,1H3;3*1H3,(H,3,4)/q;+1;;;/p-1
InChIKeyZACPHCCJSKOSJN-UHFFFAOYSA-M
XLogP8.89
TPSA184.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.35
LogP ≤ 58.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium-4-amine;1-hexadecylpyridin-1-ium;triacetate with MolForge

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Related Compounds

1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium-4-amine
CID 2993
1-[(E)-10-(4-amino-2-methylquinolin-1-ium-1-yl)dec-5-enyl]-2-methylquinolin-1-ium-4-amine
CID 10532808
1-[10-(4-imino-2-methylquinolin-1-yl)decyl]-2-methylquinolin-1-ium-4-amine;undecanoic acid
CID 170846802
1-ethyl-2-methylquinolin-1-ium-4-amine
CID 75478982
methyl 2-(4-amino-2-methylquinolin-1-ium-1-yl)acetate bromide
CID 11278349
4-butyl-1-undecylpyridin-1-ium acetate
CID 171570834
1-dodecylpyridin-1-ium
CID 7718
1-hexadecylpyridin-1-ium
CID 159475499
1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium
CID 160827832
2-ethyl-1-hexylpyridin-1-ium acetate
CID 171570105
1-[(4S)-4-methylpentadecyl]pyridin-1-ium acetate
CID 44597381
bis(1-hexadecylpyridin-1-ium);prop-2-enoate;chloride
CID 69137862

Frequently Asked Questions

What is the IUPAC name of 1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium-4-amine;1-hexadecylpyridin-1-ium;triacetate?
The IUPAC name of 1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium-4-amine;1-hexadecylpyridin-1-ium;triacetate (CID 123131905) is 1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium-4-amine;1-hexadecylpyridin-1-ium;triacetate.
What is the SMILES notation for 1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium-4-amine;1-hexadecylpyridin-1-ium;triacetate?
The canonical SMILES for 1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium-4-amine;1-hexadecylpyridin-1-ium;triacetate is CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CCCCCCCCCCCCCCCC[n+]1ccccc1.Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21.
What is the InChIKey of 1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium-4-amine;1-hexadecylpyridin-1-ium;triacetate?
The InChIKey is ZACPHCCJSKOSJN-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H38N4.C21H38N.3C2H4O2/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34;1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;3*1-2(3)4/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3;15,17-18,20-21H,2-14,16,19H2,1H3;3*1H3,(H,3,4)/q;+1;;;/p-1.
What are the key properties of 1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium-4-amine;1-hexadecylpyridin-1-ium;triacetate?
1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium-4-amine;1-hexadecylpyridin-1-ium;triacetate has a molecular weight of 938.35 g/mol, XLogP of 8.89, 26 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium-4-amine;1-hexadecylpyridin-1-ium;triacetate is sourced from PubChem (CID 123131905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).