2-(2-heptadec-1-en-9-yl-4,5-dihydroimidazol-1-yl)ethanol;phosphoric acid

C22H45N2O5P — CID 70615729

IUPAC2-(2-heptadec-1-en-9-yl-4,5-dihydroimidazol-1-yl)ethanol;phosphoric acid
SMILESC=CCCCCCCC(CCCCCCCC)C1=NCCN1CCO.O=P(O)(O)O
InChIInChI=1S/C22H42N2O.H3O4P/c1-3-5-7-9-11-13-15-21(16-14-12-10-8-6-4-2)22-23-17-18-24(22)19-20-25;1-5(2,3)4/h3,21,25H,1,4-20H2,2H3;(H3,1,2,3,4)
InChIKeyPVFQWPKFJDCJIB-UHFFFAOYSA-N
MW448.59 g/mol
LogP4.66
Rot. Bonds17

About 2-(2-heptadec-1-en-9-yl-4,5-dihydroimidazol-1-yl)ethanol;phosphoric acid

2-(2-heptadec-1-en-9-yl-4,5-dihydroimidazol-1-yl)ethanol;phosphoric acid (PubChem CID 70615729) has the molecular formula C22H45N2O5P and a molecular weight of 448.59 g/mol. Its IUPAC name is 2-(2-heptadec-1-en-9-yl-4,5-dihydroimidazol-1-yl)ethanol;phosphoric acid.

Molecular Properties

Compound Name2-(2-heptadec-1-en-9-yl-4,5-dihydroimidazol-1-yl)ethanol;phosphoric acid
PubChem CID70615729
Molecular FormulaC22H45N2O5P
Molecular Weight448.59 g/mol
Exact Mass448.31
IUPAC Name2-(2-heptadec-1-en-9-yl-4,5-dihydroimidazol-1-yl)ethanol;phosphoric acid
SMILESC=CCCCCCCC(CCCCCCCC)C1=NCCN1CCO.O=P(O)(O)O
InChIInChI=1S/C22H42N2O.H3O4P/c1-3-5-7-9-11-13-15-21(16-14-12-10-8-6-4-2)22-23-17-18-24(22)19-20-25;1-5(2,3)4/h3,21,25H,1,4-20H2,2H3;(H3,1,2,3,4)
InChIKeyPVFQWPKFJDCJIB-UHFFFAOYSA-N
XLogP4.66
TPSA113.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-(2-dec-9-enyl-4,5-dihydroimidazol-1-yl)ethanol
CID 101327508
hexadec-1-ene;phosphoric acid
CID 172734744
acetic acid;2-(2-octadec-9-enyl-4,5-dihydroimidazol-1-yl)ethanol
CID 67710021
2-[2-[(E)-tridec-6-enyl]-4,5-dihydroimidazol-1-yl]ethanol
CID 101327593
2-[2-[(E)-octadec-5-enyl]-4,5-dihydroimidazol-1-yl]ethanol
CID 101327795
2-[2-[(E)-octadec-10-enyl]-4,5-dihydroimidazol-1-yl]ethanol
CID 101327799
17-[1-(2-hydroxyethyl)-4,5-dihydroimidazol-2-yl]heptadecan-7-ol
CID 139606618
2-[2-[(E)-tridec-1-enyl]-4,5-dihydroimidazol-1-yl]ethanol
CID 101327588
2-(2-hexadec-1-enyl-4,5-dihydroimidazol-1-yl)ethanol
CID 141100593
2-(2-docosyl-4,5-dihydroimidazol-1-yl)ethanol
CID 67140518
2-[2-[(E)-hexadec-2-enyl]-4,5-dihydroimidazol-1-yl]ethanol
CID 101327706
ethanol;2-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethanol
CID 158671442

Frequently Asked Questions

What is the IUPAC name of 2-(2-heptadec-1-en-9-yl-4,5-dihydroimidazol-1-yl)ethanol;phosphoric acid?
The IUPAC name of 2-(2-heptadec-1-en-9-yl-4,5-dihydroimidazol-1-yl)ethanol;phosphoric acid (CID 70615729) is 2-(2-heptadec-1-en-9-yl-4,5-dihydroimidazol-1-yl)ethanol;phosphoric acid.
What is the SMILES notation for 2-(2-heptadec-1-en-9-yl-4,5-dihydroimidazol-1-yl)ethanol;phosphoric acid?
The canonical SMILES for 2-(2-heptadec-1-en-9-yl-4,5-dihydroimidazol-1-yl)ethanol;phosphoric acid is C=CCCCCCCC(CCCCCCCC)C1=NCCN1CCO.O=P(O)(O)O.
What is the InChIKey of 2-(2-heptadec-1-en-9-yl-4,5-dihydroimidazol-1-yl)ethanol;phosphoric acid?
The InChIKey is PVFQWPKFJDCJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N2O.H3O4P/c1-3-5-7-9-11-13-15-21(16-14-12-10-8-6-4-2)22-23-17-18-24(22)19-20-25;1-5(2,3)4/h3,21,25H,1,4-20H2,2H3;(H3,1,2,3,4).
What are the key properties of 2-(2-heptadec-1-en-9-yl-4,5-dihydroimidazol-1-yl)ethanol;phosphoric acid?
2-(2-heptadec-1-en-9-yl-4,5-dihydroimidazol-1-yl)ethanol;phosphoric acid has a molecular weight of 448.59 g/mol, XLogP of 4.66, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-heptadec-1-en-9-yl-4,5-dihydroimidazol-1-yl)ethanol;phosphoric acid is sourced from PubChem (CID 70615729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).