4,5-dihydro-1H-imidazole;(9Z,12Z)-octadeca-9,12-dienoic acid;phosphoric acid

C21H41N2O6P — CID 175597588

IUPAC4,5-dihydro-1H-imidazole;(9Z,12Z)-octadeca-9,12-dienoic acid;phosphoric acid
SMILESC1=NCCN1.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.O=P(O)(O)O
InChIInChI=1S/C18H32O2.C3H6N2.H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-5-3-4-1;1-5(2,3)4/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);3H,1-2H2,(H,4,5);(H3,1,2,3,4)/b7-6-,10-9-;;
InChIKeyVGQJDLUWAWPVNK-JFHYDWJLSA-N
MW448.54 g/mol
LogP4.57
Rot. Bonds14

About 4,5-dihydro-1H-imidazole;(9Z,12Z)-octadeca-9,12-dienoic acid;phosphoric acid

4,5-dihydro-1H-imidazole;(9Z,12Z)-octadeca-9,12-dienoic acid;phosphoric acid (PubChem CID 175597588) has the molecular formula C21H41N2O6P and a molecular weight of 448.54 g/mol. Its IUPAC name is 4,5-dihydro-1H-imidazole;(9Z,12Z)-octadeca-9,12-dienoic acid;phosphoric acid.

Molecular Properties

Compound Name4,5-dihydro-1H-imidazole;(9Z,12Z)-octadeca-9,12-dienoic acid;phosphoric acid
PubChem CID175597588
Molecular FormulaC21H41N2O6P
Molecular Weight448.54 g/mol
Exact Mass448.27
IUPAC Name4,5-dihydro-1H-imidazole;(9Z,12Z)-octadeca-9,12-dienoic acid;phosphoric acid
SMILESC1=NCCN1.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.O=P(O)(O)O
InChIInChI=1S/C18H32O2.C3H6N2.H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-5-3-4-1;1-5(2,3)4/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);3H,1-2H2,(H,4,5);(H3,1,2,3,4)/b7-6-,10-9-;;
InChIKeyVGQJDLUWAWPVNK-JFHYDWJLSA-N
XLogP4.57
TPSA139.45 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.57
H-Bond Donors ≤ 55
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

4,5-dihydro-1H-imidazole;(Z)-docos-13-enoic acid
CID 175010833
4,5-dihydro-1H-imidazole;(Z)-octadec-9-enamide
CID 174834735
(Z)-hexadec-9-enoic acid;phosphoric acid
CID 155410980
bis((Z)-octadec-9-enoic acid);phosphoric acid
CID 175722517
hexacosa-9,12-dienoic acid
CID 169276991
(20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoic acid
CID 165313676
octatriaconta-20,23,26,29,32-pentaenoic acid
CID 75955171
(6E,9E)-hexadeca-6,9-dienoic acid
CID 5312424
(23Z,26Z)-tetratriaconta-23,26-dienoic acid
CID 165284032
tetracosa-9,12,15,18-tetraenoic acid
CID 75955148
(9E,12E)-(113C)octadeca-9,12-dienoic acid
CID 171042521
heptacosa-14,17-dienoic acid
CID 169276989

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydro-1H-imidazole;(9Z,12Z)-octadeca-9,12-dienoic acid;phosphoric acid?
The IUPAC name of 4,5-dihydro-1H-imidazole;(9Z,12Z)-octadeca-9,12-dienoic acid;phosphoric acid (CID 175597588) is 4,5-dihydro-1H-imidazole;(9Z,12Z)-octadeca-9,12-dienoic acid;phosphoric acid.
What is the SMILES notation for 4,5-dihydro-1H-imidazole;(9Z,12Z)-octadeca-9,12-dienoic acid;phosphoric acid?
The canonical SMILES for 4,5-dihydro-1H-imidazole;(9Z,12Z)-octadeca-9,12-dienoic acid;phosphoric acid is C1=NCCN1.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.O=P(O)(O)O.
What is the InChIKey of 4,5-dihydro-1H-imidazole;(9Z,12Z)-octadeca-9,12-dienoic acid;phosphoric acid?
The InChIKey is VGQJDLUWAWPVNK-JFHYDWJLSA-N. The full InChI is InChI=1S/C18H32O2.C3H6N2.H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-5-3-4-1;1-5(2,3)4/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);3H,1-2H2,(H,4,5);(H3,1,2,3,4)/b7-6-,10-9-;;.
What are the key properties of 4,5-dihydro-1H-imidazole;(9Z,12Z)-octadeca-9,12-dienoic acid;phosphoric acid?
4,5-dihydro-1H-imidazole;(9Z,12Z)-octadeca-9,12-dienoic acid;phosphoric acid has a molecular weight of 448.54 g/mol, XLogP of 4.57, 14 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-1H-imidazole;(9Z,12Z)-octadeca-9,12-dienoic acid;phosphoric acid is sourced from PubChem (CID 175597588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).