[2-dodecyl-3-methyl-6-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium diacetate

C31H58N2O4 — CID 19902475

IUPAC[2-dodecyl-3-methyl-6-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CCCCCCCCCCCCc1c(C)ccc(C[N+](C)(C)C)c1C[N+](C)(C)C
InChIInChI=1S/C27H52N2.2C2H4O2/c1-9-10-11-12-13-14-15-16-17-18-19-26-24(2)20-21-25(22-28(3,4)5)27(26)23-29(6,7)8;2*1-2(3)4/h20-21H,9-19,22-23H2,1-8H3;2*1H3,(H,3,4)/q+2;;/p-2
InChIKeyWNSVTIBMDZDNKD-UHFFFAOYSA-L
MW522.82 g/mol
LogP4.38
Rot. Bonds15

About [2-dodecyl-3-methyl-6-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium diacetate

[2-dodecyl-3-methyl-6-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium diacetate (PubChem CID 19902475) has the molecular formula C31H58N2O4 and a molecular weight of 522.82 g/mol. Its IUPAC name is [2-dodecyl-3-methyl-6-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium diacetate.

Molecular Properties

Compound Name[2-dodecyl-3-methyl-6-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium diacetate
PubChem CID19902475
Molecular FormulaC31H58N2O4
Molecular Weight522.82 g/mol
Exact Mass522.44
IUPAC Name[2-dodecyl-3-methyl-6-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CCCCCCCCCCCCc1c(C)ccc(C[N+](C)(C)C)c1C[N+](C)(C)C
InChIInChI=1S/C27H52N2.2C2H4O2/c1-9-10-11-12-13-14-15-16-17-18-19-26-24(2)20-21-25(22-28(3,4)5)27(26)23-29(6,7)8;2*1-2(3)4/h20-21H,9-19,22-23H2,1-8H3;2*1H3,(H,3,4)/q+2;;/p-2
InChIKeyWNSVTIBMDZDNKD-UHFFFAOYSA-L
XLogP4.38
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.82
LogP ≤ 54.38
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_2', 'substructure': 'N/A'}

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Related Compounds

(4-dodecylphenyl)methyl-trimethylazanium;acetate;hydrochloride
CID 173369291
(2-dodecyl-3-hydroxyphenyl)methyl-trimethylazanium
CID 88796125
2,3-dihexyl-4-methylbenzamide
CID 154326325
3-hexyl-4-methylbenzene-1,2-diol
CID 174877498
sodium 2-(4-tridecylphenyl)acetate
CID 23717024
2-heptyl-4-methyl-3-propylphenol
CID 66865859
2,3-dimethyl-6-octylphenol
CID 141122420
trimethyl(undecyl)azanium acetate
CID 174998472
1,2-dimethyl-3,4-dioctylbenzene
CID 175311687
3-heptadecyl-4-methylphthalic acid
CID 69470656
2-(3,5-dihexylphenyl)acetate
CID 140700736
2,6-dimethyl-3-pentylphenol
CID 22762210

Frequently Asked Questions

What is the IUPAC name of [2-dodecyl-3-methyl-6-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium diacetate?
The IUPAC name of [2-dodecyl-3-methyl-6-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium diacetate (CID 19902475) is [2-dodecyl-3-methyl-6-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium diacetate.
What is the SMILES notation for [2-dodecyl-3-methyl-6-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium diacetate?
The canonical SMILES for [2-dodecyl-3-methyl-6-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium diacetate is CC(=O)[O-].CC(=O)[O-].CCCCCCCCCCCCc1c(C)ccc(C[N+](C)(C)C)c1C[N+](C)(C)C.
What is the InChIKey of [2-dodecyl-3-methyl-6-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium diacetate?
The InChIKey is WNSVTIBMDZDNKD-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H52N2.2C2H4O2/c1-9-10-11-12-13-14-15-16-17-18-19-26-24(2)20-21-25(22-28(3,4)5)27(26)23-29(6,7)8;2*1-2(3)4/h20-21H,9-19,22-23H2,1-8H3;2*1H3,(H,3,4)/q+2;;/p-2.
What are the key properties of [2-dodecyl-3-methyl-6-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium diacetate?
[2-dodecyl-3-methyl-6-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium diacetate has a molecular weight of 522.82 g/mol, XLogP of 4.38, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-dodecyl-3-methyl-6-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium diacetate is sourced from PubChem (CID 19902475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).