6-(1-dodecylpyridin-1-ium-4-carbonyl)oxyhexyl 1-dodecylpyridin-1-ium-4-carboxylate dibromide

C42H70Br2N2O4 — CID 66861700

IUPAC6-(1-dodecylpyridin-1-ium-4-carbonyl)oxyhexyl 1-dodecylpyridin-1-ium-4-carboxylate dibromide
SMILESCCCCCCCCCCCC[n+]1ccc(C(=O)OCCCCCCOC(=O)c2cc[n+](CCCCCCCCCCCC)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C42H70N2O4.2BrH/c1-3-5-7-9-11-13-15-17-19-23-31-43-33-27-39(28-34-43)41(45)47-37-25-21-22-26-38-48-42(46)40-29-35-44(36-30-40)32-24-20-18-16-14-12-10-8-6-4-2;;/h27-30,33-36H,3-26,31-32,37-38H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyRTCNPFWHYPKKSG-UHFFFAOYSA-L
MW826.84 g/mol
LogP4.69
Rot. Bonds31

About 6-(1-dodecylpyridin-1-ium-4-carbonyl)oxyhexyl 1-dodecylpyridin-1-ium-4-carboxylate dibromide

6-(1-dodecylpyridin-1-ium-4-carbonyl)oxyhexyl 1-dodecylpyridin-1-ium-4-carboxylate dibromide (PubChem CID 66861700) has the molecular formula C42H70Br2N2O4 and a molecular weight of 826.84 g/mol. Its IUPAC name is 6-(1-dodecylpyridin-1-ium-4-carbonyl)oxyhexyl 1-dodecylpyridin-1-ium-4-carboxylate dibromide.

Molecular Properties

Compound Name6-(1-dodecylpyridin-1-ium-4-carbonyl)oxyhexyl 1-dodecylpyridin-1-ium-4-carboxylate dibromide
PubChem CID66861700
Molecular FormulaC42H70Br2N2O4
Molecular Weight826.84 g/mol
Exact Mass824.37
IUPAC Name6-(1-dodecylpyridin-1-ium-4-carbonyl)oxyhexyl 1-dodecylpyridin-1-ium-4-carboxylate dibromide
SMILESCCCCCCCCCCCC[n+]1ccc(C(=O)OCCCCCCOC(=O)c2cc[n+](CCCCCCCCCCCC)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C42H70N2O4.2BrH/c1-3-5-7-9-11-13-15-17-19-23-31-43-33-27-39(28-34-43)41(45)47-37-25-21-22-26-38-48-42(46)40-29-35-44(36-30-40)32-24-20-18-16-14-12-10-8-6-4-2;;/h27-30,33-36H,3-26,31-32,37-38H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyRTCNPFWHYPKKSG-UHFFFAOYSA-L
XLogP4.69
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500826.84
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

6-(1-octylpyridin-1-ium-4-carbonyl)oxyhexyl 1-octylpyridin-1-ium-4-carboxylate diiodide
CID 10795484
6-[2-(1-octadecylpyridin-1-ium-4-yl)-2-oxoacetyl]oxyhexyl 2-(1-octadecylpyridin-1-ium-4-yl)-2-oxoacetate dichloride
CID 87182946
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
tetradecyl 4-aminobenzoate
CID 66970570
hexyl benzoate
CID 23235
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
butyl benzoate;hexyl benzoate
CID 22163024
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
CID 172820816
CID 172820816
CID 162308343
CID 162308343
triacontyl 4-methylbenzoate
CID 151561667

Frequently Asked Questions

What is the IUPAC name of 6-(1-dodecylpyridin-1-ium-4-carbonyl)oxyhexyl 1-dodecylpyridin-1-ium-4-carboxylate dibromide?
The IUPAC name of 6-(1-dodecylpyridin-1-ium-4-carbonyl)oxyhexyl 1-dodecylpyridin-1-ium-4-carboxylate dibromide (CID 66861700) is 6-(1-dodecylpyridin-1-ium-4-carbonyl)oxyhexyl 1-dodecylpyridin-1-ium-4-carboxylate dibromide.
What is the SMILES notation for 6-(1-dodecylpyridin-1-ium-4-carbonyl)oxyhexyl 1-dodecylpyridin-1-ium-4-carboxylate dibromide?
The canonical SMILES for 6-(1-dodecylpyridin-1-ium-4-carbonyl)oxyhexyl 1-dodecylpyridin-1-ium-4-carboxylate dibromide is CCCCCCCCCCCC[n+]1ccc(C(=O)OCCCCCCOC(=O)c2cc[n+](CCCCCCCCCCCC)cc2)cc1.[Br-].[Br-].
What is the InChIKey of 6-(1-dodecylpyridin-1-ium-4-carbonyl)oxyhexyl 1-dodecylpyridin-1-ium-4-carboxylate dibromide?
The InChIKey is RTCNPFWHYPKKSG-UHFFFAOYSA-L. The full InChI is InChI=1S/C42H70N2O4.2BrH/c1-3-5-7-9-11-13-15-17-19-23-31-43-33-27-39(28-34-43)41(45)47-37-25-21-22-26-38-48-42(46)40-29-35-44(36-30-40)32-24-20-18-16-14-12-10-8-6-4-2;;/h27-30,33-36H,3-26,31-32,37-38H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 6-(1-dodecylpyridin-1-ium-4-carbonyl)oxyhexyl 1-dodecylpyridin-1-ium-4-carboxylate dibromide?
6-(1-dodecylpyridin-1-ium-4-carbonyl)oxyhexyl 1-dodecylpyridin-1-ium-4-carboxylate dibromide has a molecular weight of 826.84 g/mol, XLogP of 4.69, 31 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-dodecylpyridin-1-ium-4-carbonyl)oxyhexyl 1-dodecylpyridin-1-ium-4-carboxylate dibromide is sourced from PubChem (CID 66861700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).