[(1R)-2-[(1E,3E,5E,7E)-8-carboxy-3,7-dimethylocta-1,3,5,7-tetraenyl]-1,3-dimethylcyclohex-2-en-1-yl]-dimethylazanium

C21H32NO2+ — CID 161084269

IUPAC[(1R)-2-[(1E,3E,5E,7E)-8-carboxy-3,7-dimethylocta-1,3,5,7-tetraenyl]-1,3-dimethylcyclohex-2-en-1-yl]-dimethylazanium
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)[C@](C)([NH+](C)C)CCC1
InChIInChI=1S/C21H31NO2/c1-16(9-7-10-17(2)15-20(23)24)12-13-19-18(3)11-8-14-21(19,4)22(5)6/h7,9-10,12-13,15H,8,11,14H2,1-6H3,(H,23,24)/p+1/b10-7+,13-12+,16-9+,17-15+/t21-/m1/s1
InChIKeyUGHMPMYLXKRGSU-JLHYCJFUSA-O
MW330.49 g/mol
LogP3.48
Rot. Bonds6

About [(1R)-2-[(1E,3E,5E,7E)-8-carboxy-3,7-dimethylocta-1,3,5,7-tetraenyl]-1,3-dimethylcyclohex-2-en-1-yl]-dimethylazanium

[(1R)-2-[(1E,3E,5E,7E)-8-carboxy-3,7-dimethylocta-1,3,5,7-tetraenyl]-1,3-dimethylcyclohex-2-en-1-yl]-dimethylazanium (PubChem CID 161084269) has the molecular formula C21H32NO2+ and a molecular weight of 330.49 g/mol. Its IUPAC name is [(1R)-2-[(1E,3E,5E,7E)-8-carboxy-3,7-dimethylocta-1,3,5,7-tetraenyl]-1,3-dimethylcyclohex-2-en-1-yl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-2-[(1E,3E,5E,7E)-8-carboxy-3,7-dimethylocta-1,3,5,7-tetraenyl]-1,3-dimethylcyclohex-2-en-1-yl]-dimethylazanium
PubChem CID161084269
Molecular FormulaC21H32NO2+
Molecular Weight330.49 g/mol
Exact Mass330.24
IUPAC Name[(1R)-2-[(1E,3E,5E,7E)-8-carboxy-3,7-dimethylocta-1,3,5,7-tetraenyl]-1,3-dimethylcyclohex-2-en-1-yl]-dimethylazanium
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)[C@](C)([NH+](C)C)CCC1
InChIInChI=1S/C21H31NO2/c1-16(9-7-10-17(2)15-20(23)24)12-13-19-18(3)11-8-14-21(19,4)22(5)6/h7,9-10,12-13,15H,8,11,14H2,1-6H3,(H,23,24)/p+1/b10-7+,13-12+,16-9+,17-15+/t21-/m1/s1
InChIKeyUGHMPMYLXKRGSU-JLHYCJFUSA-O
XLogP3.48
TPSA41.74 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.49
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(1R)-2-[(1E,3E,5E,7E)-8-carboxy-3,7-dimethylocta-1,3,5,7-tetraenyl]-1,3-dimethylcyclohex-2-en-1-yl]-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;hydron
CID 87908258
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;methanol
CID 175522438
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;platinum
CID 87812938
sodium;(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;hydride
CID 174585390
(2E,4E,6Z,8E)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)-3-(tritritiomethyl)nona-2,4,6,8-tetraenoic acid
CID 10518761
(2E,4E,6E,8E)-9-[(6R)-6-(dimethylcarbamoyl)-2,6-dimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 122535816
(2E,4E,6E,8E)-9-[(6S)-2,6-dimethyl-6-phenylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 122535797
(2E,4E,6E,8E)-9-[(6S)-2,6-dimethyl-6-(methylsulfamoyl)cyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 122535803
(3E,5E,7Z,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
CID 157286285
(5E,7E,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
CID 123976151
(2E,4E,6E,8E)-9-[(6R)-2,6-dimethyl-6-(methylcarbamoylamino)cyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 122535785
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl iodide
CID 89435717

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(1E,3E,5E,7E)-8-carboxy-3,7-dimethylocta-1,3,5,7-tetraenyl]-1,3-dimethylcyclohex-2-en-1-yl]-dimethylazanium?
The IUPAC name of [(1R)-2-[(1E,3E,5E,7E)-8-carboxy-3,7-dimethylocta-1,3,5,7-tetraenyl]-1,3-dimethylcyclohex-2-en-1-yl]-dimethylazanium (CID 161084269) is [(1R)-2-[(1E,3E,5E,7E)-8-carboxy-3,7-dimethylocta-1,3,5,7-tetraenyl]-1,3-dimethylcyclohex-2-en-1-yl]-dimethylazanium.
What is the SMILES notation for [(1R)-2-[(1E,3E,5E,7E)-8-carboxy-3,7-dimethylocta-1,3,5,7-tetraenyl]-1,3-dimethylcyclohex-2-en-1-yl]-dimethylazanium?
The canonical SMILES for [(1R)-2-[(1E,3E,5E,7E)-8-carboxy-3,7-dimethylocta-1,3,5,7-tetraenyl]-1,3-dimethylcyclohex-2-en-1-yl]-dimethylazanium is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)[C@](C)([NH+](C)C)CCC1.
What is the InChIKey of [(1R)-2-[(1E,3E,5E,7E)-8-carboxy-3,7-dimethylocta-1,3,5,7-tetraenyl]-1,3-dimethylcyclohex-2-en-1-yl]-dimethylazanium?
The InChIKey is UGHMPMYLXKRGSU-JLHYCJFUSA-O. The full InChI is InChI=1S/C21H31NO2/c1-16(9-7-10-17(2)15-20(23)24)12-13-19-18(3)11-8-14-21(19,4)22(5)6/h7,9-10,12-13,15H,8,11,14H2,1-6H3,(H,23,24)/p+1/b10-7+,13-12+,16-9+,17-15+/t21-/m1/s1.
What are the key properties of [(1R)-2-[(1E,3E,5E,7E)-8-carboxy-3,7-dimethylocta-1,3,5,7-tetraenyl]-1,3-dimethylcyclohex-2-en-1-yl]-dimethylazanium?
[(1R)-2-[(1E,3E,5E,7E)-8-carboxy-3,7-dimethylocta-1,3,5,7-tetraenyl]-1,3-dimethylcyclohex-2-en-1-yl]-dimethylazanium has a molecular weight of 330.49 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[(1E,3E,5E,7E)-8-carboxy-3,7-dimethylocta-1,3,5,7-tetraenyl]-1,3-dimethylcyclohex-2-en-1-yl]-dimethylazanium is sourced from PubChem (CID 161084269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).