2-[3-benzyl-2-(16-methylheptadecyl)-4,5-dihydroimidazol-3-ium-1-yl]ethanol chloride

C30H53ClN2O — CID 19813580

IUPAC2-[3-benzyl-2-(16-methylheptadecyl)-4,5-dihydroimidazol-3-ium-1-yl]ethanol chloride
SMILESCC(C)CCCCCCCCCCCCCCCC1=[N+](Cc2ccccc2)CCN1CCO.[Cl-]
InChIInChI=1S/C30H53N2O.ClH/c1-28(2)19-15-12-10-8-6-4-3-5-7-9-11-13-18-22-30-31(25-26-33)23-24-32(30)27-29-20-16-14-17-21-29;/h14,16-17,20-21,28,33H,3-13,15,18-19,22-27H2,1-2H3;1H/q+1;/p-1
InChIKeyHWCSDPZSYWPLJB-UHFFFAOYSA-M
MW493.22 g/mol
LogP4.42
Rot. Bonds20

About 2-[3-benzyl-2-(16-methylheptadecyl)-4,5-dihydroimidazol-3-ium-1-yl]ethanol chloride

2-[3-benzyl-2-(16-methylheptadecyl)-4,5-dihydroimidazol-3-ium-1-yl]ethanol chloride (PubChem CID 19813580) has the molecular formula C30H53ClN2O and a molecular weight of 493.22 g/mol. Its IUPAC name is 2-[3-benzyl-2-(16-methylheptadecyl)-4,5-dihydroimidazol-3-ium-1-yl]ethanol chloride.

Molecular Properties

Compound Name2-[3-benzyl-2-(16-methylheptadecyl)-4,5-dihydroimidazol-3-ium-1-yl]ethanol chloride
PubChem CID19813580
Molecular FormulaC30H53ClN2O
Molecular Weight493.22 g/mol
Exact Mass492.38
IUPAC Name2-[3-benzyl-2-(16-methylheptadecyl)-4,5-dihydroimidazol-3-ium-1-yl]ethanol chloride
SMILESCC(C)CCCCCCCCCCCCCCCC1=[N+](Cc2ccccc2)CCN1CCO.[Cl-]
InChIInChI=1S/C30H53N2O.ClH/c1-28(2)19-15-12-10-8-6-4-3-5-7-9-11-13-18-22-30-31(25-26-33)23-24-32(30)27-29-20-16-14-17-21-29;/h14,16-17,20-21,28,33H,3-13,15,18-19,22-27H2,1-2H3;1H/q+1;/p-1
InChIKeyHWCSDPZSYWPLJB-UHFFFAOYSA-M
XLogP4.42
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.22
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-2-(16-methylheptadecyl)-4,5-dihydroimidazol-3-ium-1-yl]ethanol chloride?
The IUPAC name of 2-[3-benzyl-2-(16-methylheptadecyl)-4,5-dihydroimidazol-3-ium-1-yl]ethanol chloride (CID 19813580) is 2-[3-benzyl-2-(16-methylheptadecyl)-4,5-dihydroimidazol-3-ium-1-yl]ethanol chloride.
What is the SMILES notation for 2-[3-benzyl-2-(16-methylheptadecyl)-4,5-dihydroimidazol-3-ium-1-yl]ethanol chloride?
The canonical SMILES for 2-[3-benzyl-2-(16-methylheptadecyl)-4,5-dihydroimidazol-3-ium-1-yl]ethanol chloride is CC(C)CCCCCCCCCCCCCCCC1=[N+](Cc2ccccc2)CCN1CCO.[Cl-].
What is the InChIKey of 2-[3-benzyl-2-(16-methylheptadecyl)-4,5-dihydroimidazol-3-ium-1-yl]ethanol chloride?
The InChIKey is HWCSDPZSYWPLJB-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H53N2O.ClH/c1-28(2)19-15-12-10-8-6-4-3-5-7-9-11-13-18-22-30-31(25-26-33)23-24-32(30)27-29-20-16-14-17-21-29;/h14,16-17,20-21,28,33H,3-13,15,18-19,22-27H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-[3-benzyl-2-(16-methylheptadecyl)-4,5-dihydroimidazol-3-ium-1-yl]ethanol chloride?
2-[3-benzyl-2-(16-methylheptadecyl)-4,5-dihydroimidazol-3-ium-1-yl]ethanol chloride has a molecular weight of 493.22 g/mol, XLogP of 4.42, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzyl-2-(16-methylheptadecyl)-4,5-dihydroimidazol-3-ium-1-yl]ethanol chloride is sourced from PubChem (CID 19813580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).