1-ethyl-3-tritriacontan-17-yl-4,5-dihydroimidazol-1-ium

C38H77N2+ — CID 67790822

IUPAC1-ethyl-3-tritriacontan-17-yl-4,5-dihydroimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)N1C=[N+](CC)CC1
InChIInChI=1S/C38H77N2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40-36-35-39(6-3)37-40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h37-38H,4-36H2,1-3H3/q+1
InChIKeyNCJVXNNHMUSORY-UHFFFAOYSA-N
MW562.05 g/mol
LogP12.47
Rot. Bonds32

About 1-ethyl-3-tritriacontan-17-yl-4,5-dihydroimidazol-1-ium

1-ethyl-3-tritriacontan-17-yl-4,5-dihydroimidazol-1-ium (PubChem CID 67790822) has the molecular formula C38H77N2+ and a molecular weight of 562.05 g/mol. Its IUPAC name is 1-ethyl-3-tritriacontan-17-yl-4,5-dihydroimidazol-1-ium.

Molecular Properties

Compound Name1-ethyl-3-tritriacontan-17-yl-4,5-dihydroimidazol-1-ium
PubChem CID67790822
Molecular FormulaC38H77N2+
Molecular Weight562.05 g/mol
Exact Mass561.61
IUPAC Name1-ethyl-3-tritriacontan-17-yl-4,5-dihydroimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)N1C=[N+](CC)CC1
InChIInChI=1S/C38H77N2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40-36-35-39(6-3)37-40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h37-38H,4-36H2,1-3H3/q+1
InChIKeyNCJVXNNHMUSORY-UHFFFAOYSA-N
XLogP12.47
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.05
LogP ≤ 512.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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CID 174675256
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CID 175488405
1-undecan-5-ylpiperidine
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decane;dodecane-1,1-diol
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tetradecane-1,1-diol;tridecane-1,1-diol
CID 87487679
heptane-1,1-diol;hexane-1,1-diol
CID 161393558
nonacosane-1,1-diol
CID 23066924
1-ethyl-3-nonadecyl-4,5-dihydroimidazol-3-ium;heptadecane;bromide
CID 67791889
1,3-didodecyl-4,5-dihydroimidazol-1-ium
CID 91234193
4-pentadecan-8-ylthiomorpholine
CID 134320979
1-decan-3-ylpiperidine
CID 68984931

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-tritriacontan-17-yl-4,5-dihydroimidazol-1-ium?
The IUPAC name of 1-ethyl-3-tritriacontan-17-yl-4,5-dihydroimidazol-1-ium (CID 67790822) is 1-ethyl-3-tritriacontan-17-yl-4,5-dihydroimidazol-1-ium.
What is the SMILES notation for 1-ethyl-3-tritriacontan-17-yl-4,5-dihydroimidazol-1-ium?
The canonical SMILES for 1-ethyl-3-tritriacontan-17-yl-4,5-dihydroimidazol-1-ium is CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)N1C=[N+](CC)CC1.
What is the InChIKey of 1-ethyl-3-tritriacontan-17-yl-4,5-dihydroimidazol-1-ium?
The InChIKey is NCJVXNNHMUSORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H77N2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40-36-35-39(6-3)37-40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h37-38H,4-36H2,1-3H3/q+1.
What are the key properties of 1-ethyl-3-tritriacontan-17-yl-4,5-dihydroimidazol-1-ium?
1-ethyl-3-tritriacontan-17-yl-4,5-dihydroimidazol-1-ium has a molecular weight of 562.05 g/mol, XLogP of 12.47, 32 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-tritriacontan-17-yl-4,5-dihydroimidazol-1-ium is sourced from PubChem (CID 67790822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).