9-[4-[dodecyl(methyl)amino]phenyl]-7-methylnona-2,4,6,8-tetraenoic acid

C29H43NO2 — CID 57206214

IUPAC9-[4-[dodecyl(methyl)amino]phenyl]-7-methylnona-2,4,6,8-tetraenoic acid
SMILESCCCCCCCCCCCCN(C)c1ccc(C=CC(C)=CC=CC=CC(=O)O)cc1
InChIInChI=1S/C29H43NO2/c1-4-5-6-7-8-9-10-11-12-16-25-30(3)28-23-21-27(22-24-28)20-19-26(2)17-14-13-15-18-29(31)32/h13-15,17-24H,4-12,16,25H2,1-3H3,(H,31,32)
InChIKeyCQACOFSBWLKUJD-UHFFFAOYSA-N
MW437.67 g/mol
LogP8.20
Rot. Bonds17

About 9-[4-[dodecyl(methyl)amino]phenyl]-7-methylnona-2,4,6,8-tetraenoic acid

9-[4-[dodecyl(methyl)amino]phenyl]-7-methylnona-2,4,6,8-tetraenoic acid (PubChem CID 57206214) has the molecular formula C29H43NO2 and a molecular weight of 437.67 g/mol. Its IUPAC name is 9-[4-[dodecyl(methyl)amino]phenyl]-7-methylnona-2,4,6,8-tetraenoic acid.

Molecular Properties

Compound Name9-[4-[dodecyl(methyl)amino]phenyl]-7-methylnona-2,4,6,8-tetraenoic acid
PubChem CID57206214
Molecular FormulaC29H43NO2
Molecular Weight437.67 g/mol
Exact Mass437.33
IUPAC Name9-[4-[dodecyl(methyl)amino]phenyl]-7-methylnona-2,4,6,8-tetraenoic acid
SMILESCCCCCCCCCCCCN(C)c1ccc(C=CC(C)=CC=CC=CC(=O)O)cc1
InChIInChI=1S/C29H43NO2/c1-4-5-6-7-8-9-10-11-12-16-25-30(3)28-23-21-27(22-24-28)20-19-26(2)17-14-13-15-18-29(31)32/h13-15,17-24H,4-12,16,25H2,1-3H3,(H,31,32)
InChIKeyCQACOFSBWLKUJD-UHFFFAOYSA-N
XLogP8.20
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.67
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[dodecyl(methyl)amino]phenyl]-7-methylnona-2,4,6,8-tetraenoic acid?
The IUPAC name of 9-[4-[dodecyl(methyl)amino]phenyl]-7-methylnona-2,4,6,8-tetraenoic acid (CID 57206214) is 9-[4-[dodecyl(methyl)amino]phenyl]-7-methylnona-2,4,6,8-tetraenoic acid.
What is the SMILES notation for 9-[4-[dodecyl(methyl)amino]phenyl]-7-methylnona-2,4,6,8-tetraenoic acid?
The canonical SMILES for 9-[4-[dodecyl(methyl)amino]phenyl]-7-methylnona-2,4,6,8-tetraenoic acid is CCCCCCCCCCCCN(C)c1ccc(C=CC(C)=CC=CC=CC(=O)O)cc1.
What is the InChIKey of 9-[4-[dodecyl(methyl)amino]phenyl]-7-methylnona-2,4,6,8-tetraenoic acid?
The InChIKey is CQACOFSBWLKUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43NO2/c1-4-5-6-7-8-9-10-11-12-16-25-30(3)28-23-21-27(22-24-28)20-19-26(2)17-14-13-15-18-29(31)32/h13-15,17-24H,4-12,16,25H2,1-3H3,(H,31,32).
What are the key properties of 9-[4-[dodecyl(methyl)amino]phenyl]-7-methylnona-2,4,6,8-tetraenoic acid?
9-[4-[dodecyl(methyl)amino]phenyl]-7-methylnona-2,4,6,8-tetraenoic acid has a molecular weight of 437.67 g/mol, XLogP of 8.20, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[dodecyl(methyl)amino]phenyl]-7-methylnona-2,4,6,8-tetraenoic acid is sourced from PubChem (CID 57206214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).