N'-hydroxy-2-(3-pentadecylimidazol-1-ium-1-yl)ethanimidamide chloride

C20H39ClN4O — CID 45045359

IUPACN'-hydroxy-2-(3-pentadecylimidazol-1-ium-1-yl)ethanimidamide chloride
SMILESCCCCCCCCCCCCCCCn1cc[n+](C/C(N)=N/O)c1.[Cl-]
InChIInChI=1S/C20H38N4O.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-16-17-24(19-23)18-20(21)22-25;/h16-17,19H,2-15,18H2,1H3,(H2-,21,22,25);1H
InChIKeyILWQFKVKFZBGLC-UHFFFAOYSA-N
MW387.01 g/mol
LogP1.62
Rot. Bonds16

About N'-hydroxy-2-(3-pentadecylimidazol-1-ium-1-yl)ethanimidamide chloride

N'-hydroxy-2-(3-pentadecylimidazol-1-ium-1-yl)ethanimidamide chloride (PubChem CID 45045359) has the molecular formula C20H39ClN4O and a molecular weight of 387.01 g/mol. Its IUPAC name is N'-hydroxy-2-(3-pentadecylimidazol-1-ium-1-yl)ethanimidamide chloride.

Molecular Properties

Compound NameN'-hydroxy-2-(3-pentadecylimidazol-1-ium-1-yl)ethanimidamide chloride
PubChem CID45045359
Molecular FormulaC20H39ClN4O
Molecular Weight387.01 g/mol
Exact Mass386.28
IUPAC NameN'-hydroxy-2-(3-pentadecylimidazol-1-ium-1-yl)ethanimidamide chloride
SMILESCCCCCCCCCCCCCCCn1cc[n+](C/C(N)=N/O)c1.[Cl-]
InChIInChI=1S/C20H38N4O.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-16-17-24(19-23)18-20(21)22-25;/h16-17,19H,2-15,18H2,1H3,(H2-,21,22,25);1H
InChIKeyILWQFKVKFZBGLC-UHFFFAOYSA-N
XLogP1.62
TPSA67.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.01
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-octadecylimidazol-1-ium-1-yl)acetamide
CID 101244526
2-(3-heptadecylimidazol-1-ium-1-yl)acetic acid
CID 132547918
2-(3-undecylimidazol-1-ium-1-yl)acetic acid
CID 132547916
N-[2-(3-hexadecylimidazol-1-ium-1-yl)ethylidene]hydroxylamine
CID 73345085
1-propyl-3-undecylimidazol-1-ium
CID 87807956
1-hexadecyl-3-tridecylimidazol-3-ium
CID 87897288
1-dodecyl-3-undecylimidazol-3-ium
CID 87811099
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106
1-pentyl-3-tridecylimidazol-1-ium
CID 87806959
1-docosyl-3-octadecylimidazol-1-ium
CID 102417147
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901
1-octadecyl-3-undecylimidazol-3-ium
CID 87896154

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-(3-pentadecylimidazol-1-ium-1-yl)ethanimidamide chloride?
The IUPAC name of N'-hydroxy-2-(3-pentadecylimidazol-1-ium-1-yl)ethanimidamide chloride (CID 45045359) is N'-hydroxy-2-(3-pentadecylimidazol-1-ium-1-yl)ethanimidamide chloride.
What is the SMILES notation for N'-hydroxy-2-(3-pentadecylimidazol-1-ium-1-yl)ethanimidamide chloride?
The canonical SMILES for N'-hydroxy-2-(3-pentadecylimidazol-1-ium-1-yl)ethanimidamide chloride is CCCCCCCCCCCCCCCn1cc[n+](C/C(N)=N/O)c1.[Cl-].
What is the InChIKey of N'-hydroxy-2-(3-pentadecylimidazol-1-ium-1-yl)ethanimidamide chloride?
The InChIKey is ILWQFKVKFZBGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-16-17-24(19-23)18-20(21)22-25;/h16-17,19H,2-15,18H2,1H3,(H2-,21,22,25);1H.
What are the key properties of N'-hydroxy-2-(3-pentadecylimidazol-1-ium-1-yl)ethanimidamide chloride?
N'-hydroxy-2-(3-pentadecylimidazol-1-ium-1-yl)ethanimidamide chloride has a molecular weight of 387.01 g/mol, XLogP of 1.62, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-(3-pentadecylimidazol-1-ium-1-yl)ethanimidamide chloride is sourced from PubChem (CID 45045359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).