methyl 11-[4-[dodecyl(methyl)amino]phenyl]-4,9-dimethylundeca-2,4,6,8,10-pentaenoate

C33H49NO2 — CID 57121434

IUPACmethyl 11-[4-[dodecyl(methyl)amino]phenyl]-4,9-dimethylundeca-2,4,6,8,10-pentaenoate
SMILESCCCCCCCCCCCCN(C)c1ccc(C=CC(C)=CC=CC=C(C)C=CC(=O)OC)cc1
InChIInChI=1S/C33H49NO2/c1-6-7-8-9-10-11-12-13-14-17-28-34(4)32-25-23-31(24-26-32)22-20-29(2)18-15-16-19-30(3)21-27-33(35)36-5/h15-16,18-27H,6-14,17,28H2,1-5H3
InChIKeyVHKSSHMQJPOIOR-UHFFFAOYSA-N
MW491.76 g/mol
LogP9.23
Rot. Bonds18

About methyl 11-[4-[dodecyl(methyl)amino]phenyl]-4,9-dimethylundeca-2,4,6,8,10-pentaenoate

methyl 11-[4-[dodecyl(methyl)amino]phenyl]-4,9-dimethylundeca-2,4,6,8,10-pentaenoate (PubChem CID 57121434) has the molecular formula C33H49NO2 and a molecular weight of 491.76 g/mol. Its IUPAC name is methyl 11-[4-[dodecyl(methyl)amino]phenyl]-4,9-dimethylundeca-2,4,6,8,10-pentaenoate.

Molecular Properties

Compound Namemethyl 11-[4-[dodecyl(methyl)amino]phenyl]-4,9-dimethylundeca-2,4,6,8,10-pentaenoate
PubChem CID57121434
Molecular FormulaC33H49NO2
Molecular Weight491.76 g/mol
Exact Mass491.38
IUPAC Namemethyl 11-[4-[dodecyl(methyl)amino]phenyl]-4,9-dimethylundeca-2,4,6,8,10-pentaenoate
SMILESCCCCCCCCCCCCN(C)c1ccc(C=CC(C)=CC=CC=C(C)C=CC(=O)OC)cc1
InChIInChI=1S/C33H49NO2/c1-6-7-8-9-10-11-12-13-14-17-28-34(4)32-25-23-31(24-26-32)22-20-29(2)18-15-16-19-30(3)21-27-33(35)36-5/h15-16,18-27H,6-14,17,28H2,1-5H3
InChIKeyVHKSSHMQJPOIOR-UHFFFAOYSA-N
XLogP9.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.76
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze methyl 11-[4-[dodecyl(methyl)amino]phenyl]-4,9-dimethylundeca-2,4,6,8,10-pentaenoate with MolForge

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Related Compounds

9-[4-[dodecyl(methyl)amino]phenyl]-7-methylnona-2,4,6,8-tetraenoic acid
CID 57206214
methyl 3-(4-hexoxyphenyl)prop-2-enoate
CID 54420743
9-[4-[dodecan-4-yl(methyl)amino]phenyl]-2,7-dimethylnona-2,4,6,8-tetraenal
CID 56995714
methyl (2E,4Z)-5-(4-octoxyphenyl)penta-2,4-dienoate
CID 5372840
4-[methyl(pentyl)amino]benzaldehyde
CID 43295080
N-methyl-N-octyl-4-(2-pyridin-4-ylethenyl)aniline
CID 71341716
methyl (E)-3-[4-[acetyl(methyl)amino]phenyl]prop-2-enoate
CID 132562862
methyl (E)-3-[4-(4-heptylphenyl)phenyl]prop-2-enoate
CID 21182316
N-methyl-4-[2-[1-[5-[4-[2-[4-[methyl(octadecyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]ethenyl]-N-octadecylaniline
CID 91006183
methyl (Z)-4-[N-butyl-4-[butyl-[(Z)-4-oxopent-2-enoyl]amino]anilino]-4-oxobut-2-enoate
CID 134486696
4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-methyl-N-octadecylaniline
CID 177463261
methyl (E)-3-[4-(4-pentylphenyl)phenyl]prop-2-enoate
CID 21182474

Frequently Asked Questions

What is the IUPAC name of methyl 11-[4-[dodecyl(methyl)amino]phenyl]-4,9-dimethylundeca-2,4,6,8,10-pentaenoate?
The IUPAC name of methyl 11-[4-[dodecyl(methyl)amino]phenyl]-4,9-dimethylundeca-2,4,6,8,10-pentaenoate (CID 57121434) is methyl 11-[4-[dodecyl(methyl)amino]phenyl]-4,9-dimethylundeca-2,4,6,8,10-pentaenoate.
What is the SMILES notation for methyl 11-[4-[dodecyl(methyl)amino]phenyl]-4,9-dimethylundeca-2,4,6,8,10-pentaenoate?
The canonical SMILES for methyl 11-[4-[dodecyl(methyl)amino]phenyl]-4,9-dimethylundeca-2,4,6,8,10-pentaenoate is CCCCCCCCCCCCN(C)c1ccc(C=CC(C)=CC=CC=C(C)C=CC(=O)OC)cc1.
What is the InChIKey of methyl 11-[4-[dodecyl(methyl)amino]phenyl]-4,9-dimethylundeca-2,4,6,8,10-pentaenoate?
The InChIKey is VHKSSHMQJPOIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49NO2/c1-6-7-8-9-10-11-12-13-14-17-28-34(4)32-25-23-31(24-26-32)22-20-29(2)18-15-16-19-30(3)21-27-33(35)36-5/h15-16,18-27H,6-14,17,28H2,1-5H3.
What are the key properties of methyl 11-[4-[dodecyl(methyl)amino]phenyl]-4,9-dimethylundeca-2,4,6,8,10-pentaenoate?
methyl 11-[4-[dodecyl(methyl)amino]phenyl]-4,9-dimethylundeca-2,4,6,8,10-pentaenoate has a molecular weight of 491.76 g/mol, XLogP of 9.23, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-[4-[dodecyl(methyl)amino]phenyl]-4,9-dimethylundeca-2,4,6,8,10-pentaenoate is sourced from PubChem (CID 57121434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).