[4-[2-(dimethylamino)ethyl]isoquinolin-5-yl] (9Z,12Z)-octadeca-9,12-dienoate

C31H46N2O2 — CID 178091324

IUPAC[4-[2-(dimethylamino)ethyl]isoquinolin-5-yl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)Oc1cccc2cncc(CCN(C)C)c12
InChIInChI=1S/C31H46N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-30(34)35-29-21-19-20-27-25-32-26-28(31(27)29)23-24-33(2)3/h8-9,11-12,19-21,25-26H,4-7,10,13-18,22-24H2,1-3H3/b9-8-,12-11-
InChIKeyDCPQRAFOOLRPLG-MURFETPASA-N
MW478.72 g/mol
LogP8.06
Rot. Bonds18

About [4-[2-(dimethylamino)ethyl]isoquinolin-5-yl] (9Z,12Z)-octadeca-9,12-dienoate

[4-[2-(dimethylamino)ethyl]isoquinolin-5-yl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 178091324) has the molecular formula C31H46N2O2 and a molecular weight of 478.72 g/mol. Its IUPAC name is [4-[2-(dimethylamino)ethyl]isoquinolin-5-yl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[4-[2-(dimethylamino)ethyl]isoquinolin-5-yl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID178091324
Molecular FormulaC31H46N2O2
Molecular Weight478.72 g/mol
Exact Mass478.36
IUPAC Name[4-[2-(dimethylamino)ethyl]isoquinolin-5-yl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)Oc1cccc2cncc(CCN(C)C)c12
InChIInChI=1S/C31H46N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-30(34)35-29-21-19-20-27-25-32-26-28(31(27)29)23-24-33(2)3/h8-9,11-12,19-21,25-26H,4-7,10,13-18,22-24H2,1-3H3/b9-8-,12-11-
InChIKeyDCPQRAFOOLRPLG-MURFETPASA-N
XLogP8.06
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.72
LogP ≤ 58.06
H-Bond Donors ≤ 50
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': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[2-(dimethylamino)ethyl]isoquinolin-5-yl] (9Z,12Z)-octadeca-9,12-dienoate with MolForge

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Related Compounds

[2-chloro-3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] hexanoate
CID 162478154
(2-chlorophenyl) (Z)-octadec-9-enoate
CID 70379833
[(6Z,9Z,12Z,26Z,29Z,32Z)-octatriaconta-6,9,12,26,29,32-hexaen-19-yl] 5-(dimethylamino)pentanoate
CID 139380835
3-pentyloctyl (20Z,23Z)-10-[3-(dimethylamino)propyl]nonacosa-20,23-dienoate
CID 151312855
2-[3-[4-(dimethylamino)butanoyloxymethyl]-4-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethoxy]phenoxy]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 130446759
naphthalen-1-yl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 24881381
(2,6-dihydroxyphenyl) (Z)-octadec-9-enoate
CID 70294873
[2-[4-(dimethylamino)butanoyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 170917988
[(6Z,9Z,26Z,29Z)-pentatriaconta-6,9,26,29-tetraen-18-yl] 4-(dimethylamino)butanoate
CID 166138288
[(6Z,9Z,13E,28Z,31Z)-heptatriaconta-6,9,13,28,31-pentaen-19-yl] 4-(dimethylamino)butanoate
CID 137427745
methyl (8E,11E)-icosa-8,11-dienoate
CID 5365673
methyl icosa-8,11,14-trienoate
CID 519411

Frequently Asked Questions

What is the IUPAC name of [4-[2-(dimethylamino)ethyl]isoquinolin-5-yl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [4-[2-(dimethylamino)ethyl]isoquinolin-5-yl] (9Z,12Z)-octadeca-9,12-dienoate (CID 178091324) is [4-[2-(dimethylamino)ethyl]isoquinolin-5-yl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [4-[2-(dimethylamino)ethyl]isoquinolin-5-yl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [4-[2-(dimethylamino)ethyl]isoquinolin-5-yl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)Oc1cccc2cncc(CCN(C)C)c12.
What is the InChIKey of [4-[2-(dimethylamino)ethyl]isoquinolin-5-yl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is DCPQRAFOOLRPLG-MURFETPASA-N. The full InChI is InChI=1S/C31H46N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-30(34)35-29-21-19-20-27-25-32-26-28(31(27)29)23-24-33(2)3/h8-9,11-12,19-21,25-26H,4-7,10,13-18,22-24H2,1-3H3/b9-8-,12-11-.
What are the key properties of [4-[2-(dimethylamino)ethyl]isoquinolin-5-yl] (9Z,12Z)-octadeca-9,12-dienoate?
[4-[2-(dimethylamino)ethyl]isoquinolin-5-yl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 478.72 g/mol, XLogP of 8.06, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(dimethylamino)ethyl]isoquinolin-5-yl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 178091324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).