2-dodecyl-5-[3-[9-(3-methylimidazol-3-ium-1-yl)nonoxy]phenyl]pyrimidine

C35H55N4O+ — CID 102346270

IUPAC2-dodecyl-5-[3-[9-(3-methylimidazol-3-ium-1-yl)nonoxy]phenyl]pyrimidine
SMILESCCCCCCCCCCCCc1ncc(-c2cccc(OCCCCCCCCCn3cc[n+](C)c3)c2)cn1
InChIInChI=1S/C35H55N4O/c1-3-4-5-6-7-8-9-11-14-17-23-35-36-29-33(30-37-35)32-21-20-22-34(28-32)40-27-19-16-13-10-12-15-18-24-39-26-25-38(2)31-39/h20-22,25-26,28-31H,3-19,23-24,27H2,1-2H3/q+1
InChIKeyXLURGIWSGUDNRT-UHFFFAOYSA-N
MW547.85 g/mol
LogP9.04
Rot. Bonds23

About 2-dodecyl-5-[3-[9-(3-methylimidazol-3-ium-1-yl)nonoxy]phenyl]pyrimidine

2-dodecyl-5-[3-[9-(3-methylimidazol-3-ium-1-yl)nonoxy]phenyl]pyrimidine (PubChem CID 102346270) has the molecular formula C35H55N4O+ and a molecular weight of 547.85 g/mol. Its IUPAC name is 2-dodecyl-5-[3-[9-(3-methylimidazol-3-ium-1-yl)nonoxy]phenyl]pyrimidine.

Molecular Properties

Compound Name2-dodecyl-5-[3-[9-(3-methylimidazol-3-ium-1-yl)nonoxy]phenyl]pyrimidine
PubChem CID102346270
Molecular FormulaC35H55N4O+
Molecular Weight547.85 g/mol
Exact Mass547.44
IUPAC Name2-dodecyl-5-[3-[9-(3-methylimidazol-3-ium-1-yl)nonoxy]phenyl]pyrimidine
SMILESCCCCCCCCCCCCc1ncc(-c2cccc(OCCCCCCCCCn3cc[n+](C)c3)c2)cn1
InChIInChI=1S/C35H55N4O/c1-3-4-5-6-7-8-9-11-14-17-23-35-36-29-33(30-37-35)32-21-20-22-34(28-32)40-27-19-16-13-10-12-15-18-24-39-26-25-38(2)31-39/h20-22,25-26,28-31H,3-19,23-24,27H2,1-2H3/q+1
InChIKeyXLURGIWSGUDNRT-UHFFFAOYSA-N
XLogP9.04
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.85
LogP ≤ 59.04
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

1-methyl-3-[2-(3-pentadecylphenoxy)ethyl]imidazol-1-ium bromide
CID 87639178
1-methyl-3-nonadecylimidazol-1-ium chloride
CID 10452646
1-heptyl-3-methylimidazol-3-ium chloride
CID 87431779
1-icosyl-3-methylimidazol-3-ium bromide
CID 141143655
1-dotetracontyl-3-methylimidazol-3-ium chloride
CID 141281431
1-oxido-4-(3-undecoxyphenyl)pyridin-1-ium
CID 156692937
2-(3-hexoxyphenyl)-5-(4-hexoxyphenyl)pyrimidine
CID 19386230
5-[3,5-bis[3-(4-methylphenyl)phenyl]phenyl]-2-octylpyrimidine
CID 59194506
dodecyl sulfate;1-hexyl-3-methylimidazol-3-ium
CID 87240933
1-[(4-hexadecoxyphenyl)methyl]-3-methylimidazol-3-ium bromide
CID 175685653
1-methyl-3-[14-[3,6,7,10,11-pentakis[14-(3-methylimidazol-3-ium-1-yl)tetradecoxy]triphenylen-2-yl]oxytetradecyl]imidazol-1-ium
CID 102165464
5-(4-decoxyphenyl)-2-[5-(2-ethoxyethoxy)pentyl]pyrimidine
CID 139657337

Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-5-[3-[9-(3-methylimidazol-3-ium-1-yl)nonoxy]phenyl]pyrimidine?
The IUPAC name of 2-dodecyl-5-[3-[9-(3-methylimidazol-3-ium-1-yl)nonoxy]phenyl]pyrimidine (CID 102346270) is 2-dodecyl-5-[3-[9-(3-methylimidazol-3-ium-1-yl)nonoxy]phenyl]pyrimidine.
What is the SMILES notation for 2-dodecyl-5-[3-[9-(3-methylimidazol-3-ium-1-yl)nonoxy]phenyl]pyrimidine?
The canonical SMILES for 2-dodecyl-5-[3-[9-(3-methylimidazol-3-ium-1-yl)nonoxy]phenyl]pyrimidine is CCCCCCCCCCCCc1ncc(-c2cccc(OCCCCCCCCCn3cc[n+](C)c3)c2)cn1.
What is the InChIKey of 2-dodecyl-5-[3-[9-(3-methylimidazol-3-ium-1-yl)nonoxy]phenyl]pyrimidine?
The InChIKey is XLURGIWSGUDNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H55N4O/c1-3-4-5-6-7-8-9-11-14-17-23-35-36-29-33(30-37-35)32-21-20-22-34(28-32)40-27-19-16-13-10-12-15-18-24-39-26-25-38(2)31-39/h20-22,25-26,28-31H,3-19,23-24,27H2,1-2H3/q+1.
What are the key properties of 2-dodecyl-5-[3-[9-(3-methylimidazol-3-ium-1-yl)nonoxy]phenyl]pyrimidine?
2-dodecyl-5-[3-[9-(3-methylimidazol-3-ium-1-yl)nonoxy]phenyl]pyrimidine has a molecular weight of 547.85 g/mol, XLogP of 9.04, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-5-[3-[9-(3-methylimidazol-3-ium-1-yl)nonoxy]phenyl]pyrimidine is sourced from PubChem (CID 102346270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).