(Z)-but-2-enedioic acid;1-methyl-3-octylimidazol-1-ium;bromide

C16H27BrN2O4 — CID 175511803

IUPAC(Z)-but-2-enedioic acid;1-methyl-3-octylimidazol-1-ium;bromide
SMILESCCCCCCCCn1cc[n+](C)c1.O=C(O)/C=C\C(=O)O.[Br-]
InChIInChI=1S/C12H23N2.C4H4O4.BrH/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;5-3(6)1-2-4(7)8;/h10-12H,3-9H2,1-2H3;1-2H,(H,5,6)(H,7,8);1H/q+1;;/p-1/b;2-1-;
InChIKeyIZRARGFBZXSREC-FJOGWHKWSA-M
MW391.31 g/mol
LogP-0.61
Rot. Bonds9

About (Z)-but-2-enedioic acid;1-methyl-3-octylimidazol-1-ium;bromide

(Z)-but-2-enedioic acid;1-methyl-3-octylimidazol-1-ium;bromide (PubChem CID 175511803) has the molecular formula C16H27BrN2O4 and a molecular weight of 391.31 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-methyl-3-octylimidazol-1-ium;bromide.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-methyl-3-octylimidazol-1-ium;bromide
PubChem CID175511803
Molecular FormulaC16H27BrN2O4
Molecular Weight391.31 g/mol
Exact Mass390.12
IUPAC Name(Z)-but-2-enedioic acid;1-methyl-3-octylimidazol-1-ium;bromide
SMILESCCCCCCCCn1cc[n+](C)c1.O=C(O)/C=C\C(=O)O.[Br-]
InChIInChI=1S/C12H23N2.C4H4O4.BrH/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;5-3(6)1-2-4(7)8;/h10-12H,3-9H2,1-2H3;1-2H,(H,5,6)(H,7,8);1H/q+1;;/p-1/b;2-1-;
InChIKeyIZRARGFBZXSREC-FJOGWHKWSA-M
XLogP-0.61
TPSA83.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-icosyl-3-methylimidazol-3-ium bromide
CID 141143655
1-hexyl-3-methylimidazol-3-ium;hydrogen carbonate
CID 71551842
1-heptyl-3-methylimidazol-3-ium chloride
CID 87431779
1-decyl-3-methylimidazol-3-ium hydroxide
CID 162364634
1-methyl-3-nonadecylimidazol-1-ium chloride
CID 10452646
1-dotetracontyl-3-methylimidazol-3-ium chloride
CID 141281431
1-dodecyl-3-methylimidazol-3-ium;hydrogen sulfite
CID 142702549
1-dodecyl-3-methylimidazol-3-ium tetrafluoroborate
CID 46226173
1-decyl-3-methylimidazol-3-ium;tetradecanoate
CID 175540222
1-butyl-3-methylimidazol-3-ium;urea;chloride
CID 174948726
1-decyl-3-methylimidazol-3-ium;rhodium;tetrafluoroborate
CID 11269922
1-butyl-3-methylimidazol-3-ium;molecular bromine;bromide
CID 11245926

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-methyl-3-octylimidazol-1-ium;bromide?
The IUPAC name of (Z)-but-2-enedioic acid;1-methyl-3-octylimidazol-1-ium;bromide (CID 175511803) is (Z)-but-2-enedioic acid;1-methyl-3-octylimidazol-1-ium;bromide.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-methyl-3-octylimidazol-1-ium;bromide?
The canonical SMILES for (Z)-but-2-enedioic acid;1-methyl-3-octylimidazol-1-ium;bromide is CCCCCCCCn1cc[n+](C)c1.O=C(O)/C=C\C(=O)O.[Br-].
What is the InChIKey of (Z)-but-2-enedioic acid;1-methyl-3-octylimidazol-1-ium;bromide?
The InChIKey is IZRARGFBZXSREC-FJOGWHKWSA-M. The full InChI is InChI=1S/C12H23N2.C4H4O4.BrH/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;5-3(6)1-2-4(7)8;/h10-12H,3-9H2,1-2H3;1-2H,(H,5,6)(H,7,8);1H/q+1;;/p-1/b;2-1-;.
What are the key properties of (Z)-but-2-enedioic acid;1-methyl-3-octylimidazol-1-ium;bromide?
(Z)-but-2-enedioic acid;1-methyl-3-octylimidazol-1-ium;bromide has a molecular weight of 391.31 g/mol, XLogP of -0.61, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-methyl-3-octylimidazol-1-ium;bromide is sourced from PubChem (CID 175511803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).