1-[4-(aminomethyl)-6-methylcyclohexa-1,3-dien-1-yl]-10-[[(4Z,6E)-4-ethenyl-12-fluoro-7-methyldodeca-4,6-dienyl]amino]decane-1,6-dione

C33H53FN2O2 — CID 135225668

IUPAC1-[4-(aminomethyl)-6-methylcyclohexa-1,3-dien-1-yl]-10-[[(4Z,6E)-4-ethenyl-12-fluoro-7-methyldodeca-4,6-dienyl]amino]decane-1,6-dione
SMILESC=C/C(=C\C=C(/C)CCCCCF)CCCNCCCCC(=O)CCCCC(=O)C1=CC=C(CN)CC1C
InChIInChI=1S/C33H53FN2O2/c1-4-29(19-18-27(2)13-6-5-10-22-34)14-12-24-36-23-11-9-16-31(37)15-7-8-17-33(38)32-21-20-30(26-35)25-28(32)3/h4,18-21,28,36H,1,5-17,22-26,35H2,2-3H3/b27-18+,29-19+
InChIKeyFCLWZSSOWHYGDX-IMUYLQHBSA-N
MW528.80 g/mol
LogP7.66
Rot. Bonds23

About 1-[4-(aminomethyl)-6-methylcyclohexa-1,3-dien-1-yl]-10-[[(4Z,6E)-4-ethenyl-12-fluoro-7-methyldodeca-4,6-dienyl]amino]decane-1,6-dione

1-[4-(aminomethyl)-6-methylcyclohexa-1,3-dien-1-yl]-10-[[(4Z,6E)-4-ethenyl-12-fluoro-7-methyldodeca-4,6-dienyl]amino]decane-1,6-dione (PubChem CID 135225668) has the molecular formula C33H53FN2O2 and a molecular weight of 528.80 g/mol. Its IUPAC name is 1-[4-(aminomethyl)-6-methylcyclohexa-1,3-dien-1-yl]-10-[[(4Z,6E)-4-ethenyl-12-fluoro-7-methyldodeca-4,6-dienyl]amino]decane-1,6-dione.

Molecular Properties

Compound Name1-[4-(aminomethyl)-6-methylcyclohexa-1,3-dien-1-yl]-10-[[(4Z,6E)-4-ethenyl-12-fluoro-7-methyldodeca-4,6-dienyl]amino]decane-1,6-dione
PubChem CID135225668
Molecular FormulaC33H53FN2O2
Molecular Weight528.80 g/mol
Exact Mass528.41
IUPAC Name1-[4-(aminomethyl)-6-methylcyclohexa-1,3-dien-1-yl]-10-[[(4Z,6E)-4-ethenyl-12-fluoro-7-methyldodeca-4,6-dienyl]amino]decane-1,6-dione
SMILESC=C/C(=C\C=C(/C)CCCCCF)CCCNCCCCC(=O)CCCCC(=O)C1=CC=C(CN)CC1C
InChIInChI=1S/C33H53FN2O2/c1-4-29(19-18-27(2)13-6-5-10-22-34)14-12-24-36-23-11-9-16-31(37)15-7-8-17-33(38)32-21-20-30(26-35)25-28(32)3/h4,18-21,28,36H,1,5-17,22-26,35H2,2-3H3/b27-18+,29-19+
InChIKeyFCLWZSSOWHYGDX-IMUYLQHBSA-N
XLogP7.66
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.80
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)-6-methylcyclohexa-1,3-dien-1-yl]-10-[[(4Z,6E)-4-ethenyl-12-fluoro-7-methyldodeca-4,6-dienyl]amino]decane-1,6-dione?
The IUPAC name of 1-[4-(aminomethyl)-6-methylcyclohexa-1,3-dien-1-yl]-10-[[(4Z,6E)-4-ethenyl-12-fluoro-7-methyldodeca-4,6-dienyl]amino]decane-1,6-dione (CID 135225668) is 1-[4-(aminomethyl)-6-methylcyclohexa-1,3-dien-1-yl]-10-[[(4Z,6E)-4-ethenyl-12-fluoro-7-methyldodeca-4,6-dienyl]amino]decane-1,6-dione.
What is the SMILES notation for 1-[4-(aminomethyl)-6-methylcyclohexa-1,3-dien-1-yl]-10-[[(4Z,6E)-4-ethenyl-12-fluoro-7-methyldodeca-4,6-dienyl]amino]decane-1,6-dione?
The canonical SMILES for 1-[4-(aminomethyl)-6-methylcyclohexa-1,3-dien-1-yl]-10-[[(4Z,6E)-4-ethenyl-12-fluoro-7-methyldodeca-4,6-dienyl]amino]decane-1,6-dione is C=C/C(=C\C=C(/C)CCCCCF)CCCNCCCCC(=O)CCCCC(=O)C1=CC=C(CN)CC1C.
What is the InChIKey of 1-[4-(aminomethyl)-6-methylcyclohexa-1,3-dien-1-yl]-10-[[(4Z,6E)-4-ethenyl-12-fluoro-7-methyldodeca-4,6-dienyl]amino]decane-1,6-dione?
The InChIKey is FCLWZSSOWHYGDX-IMUYLQHBSA-N. The full InChI is InChI=1S/C33H53FN2O2/c1-4-29(19-18-27(2)13-6-5-10-22-34)14-12-24-36-23-11-9-16-31(37)15-7-8-17-33(38)32-21-20-30(26-35)25-28(32)3/h4,18-21,28,36H,1,5-17,22-26,35H2,2-3H3/b27-18+,29-19+.
What are the key properties of 1-[4-(aminomethyl)-6-methylcyclohexa-1,3-dien-1-yl]-10-[[(4Z,6E)-4-ethenyl-12-fluoro-7-methyldodeca-4,6-dienyl]amino]decane-1,6-dione?
1-[4-(aminomethyl)-6-methylcyclohexa-1,3-dien-1-yl]-10-[[(4Z,6E)-4-ethenyl-12-fluoro-7-methyldodeca-4,6-dienyl]amino]decane-1,6-dione has a molecular weight of 528.80 g/mol, XLogP of 7.66, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)-6-methylcyclohexa-1,3-dien-1-yl]-10-[[(4Z,6E)-4-ethenyl-12-fluoro-7-methyldodeca-4,6-dienyl]amino]decane-1,6-dione is sourced from PubChem (CID 135225668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).