(4E,7Z)-docosa-4,7,10,13,16,19-hexaenoic acid;phenylmethanamine

C29H41NO2 — CID 175413879

IUPAC(4E,7Z)-docosa-4,7,10,13,16,19-hexaenoic acid;phenylmethanamine
SMILESCCC=CCC=CCC=CCC=CC/C=C\C/C=C/CCC(=O)O.NCc1ccccc1
InChIInChI=1S/C22H32O2.C7H9N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;8-6-7-4-2-1-3-5-7/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24);1-5H,6,8H2/b4-3?,7-6?,10-9?,13-12?,16-15-,19-18+;
InChIKeyASZRONJWPXCHPO-JVNNGWMRSA-N
MW435.65 g/mol
LogP7.69
Rot. Bonds15

About (4E,7Z)-docosa-4,7,10,13,16,19-hexaenoic acid;phenylmethanamine

(4E,7Z)-docosa-4,7,10,13,16,19-hexaenoic acid;phenylmethanamine (PubChem CID 175413879) has the molecular formula C29H41NO2 and a molecular weight of 435.65 g/mol. Its IUPAC name is (4E,7Z)-docosa-4,7,10,13,16,19-hexaenoic acid;phenylmethanamine.

Molecular Properties

Compound Name(4E,7Z)-docosa-4,7,10,13,16,19-hexaenoic acid;phenylmethanamine
PubChem CID175413879
Molecular FormulaC29H41NO2
Molecular Weight435.65 g/mol
Exact Mass435.31
IUPAC Name(4E,7Z)-docosa-4,7,10,13,16,19-hexaenoic acid;phenylmethanamine
SMILESCCC=CCC=CCC=CCC=CC/C=C\C/C=C/CCC(=O)O.NCc1ccccc1
InChIInChI=1S/C22H32O2.C7H9N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;8-6-7-4-2-1-3-5-7/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24);1-5H,6,8H2/b4-3?,7-6?,10-9?,13-12?,16-15-,19-18+;
InChIKeyASZRONJWPXCHPO-JVNNGWMRSA-N
XLogP7.69
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.65
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,7Z)-docosa-4,7,10,13,16,19-hexaenoic acid;phenylmethanamine?
The IUPAC name of (4E,7Z)-docosa-4,7,10,13,16,19-hexaenoic acid;phenylmethanamine (CID 175413879) is (4E,7Z)-docosa-4,7,10,13,16,19-hexaenoic acid;phenylmethanamine.
What is the SMILES notation for (4E,7Z)-docosa-4,7,10,13,16,19-hexaenoic acid;phenylmethanamine?
The canonical SMILES for (4E,7Z)-docosa-4,7,10,13,16,19-hexaenoic acid;phenylmethanamine is CCC=CCC=CCC=CCC=CC/C=C\C/C=C/CCC(=O)O.NCc1ccccc1.
What is the InChIKey of (4E,7Z)-docosa-4,7,10,13,16,19-hexaenoic acid;phenylmethanamine?
The InChIKey is ASZRONJWPXCHPO-JVNNGWMRSA-N. The full InChI is InChI=1S/C22H32O2.C7H9N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;8-6-7-4-2-1-3-5-7/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24);1-5H,6,8H2/b4-3?,7-6?,10-9?,13-12?,16-15-,19-18+;.
What are the key properties of (4E,7Z)-docosa-4,7,10,13,16,19-hexaenoic acid;phenylmethanamine?
(4E,7Z)-docosa-4,7,10,13,16,19-hexaenoic acid;phenylmethanamine has a molecular weight of 435.65 g/mol, XLogP of 7.69, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,7Z)-docosa-4,7,10,13,16,19-hexaenoic acid;phenylmethanamine is sourced from PubChem (CID 175413879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).