2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]amino]ethanesulfonic acid

C22H35NO3S — CID 171725565

IUPAC2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]amino]ethanesulfonic acid
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNCCS(=O)(=O)O)C(C)(C)CCC1
InChIInChI=1S/C22H35NO3S/c1-18(11-12-21-20(3)10-7-14-22(21,4)5)8-6-9-19(2)13-15-23-16-17-27(24,25)26/h6,8-9,11-13,23H,7,10,14-17H2,1-5H3,(H,24,25,26)/b9-6+,12-11+,18-8+,19-13+
InChIKeyVDWZWVGIWIOTOW-IRHGQBOFSA-N
MW393.59 g/mol
LogP5.00
Rot. Bonds9

About 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]amino]ethanesulfonic acid

2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]amino]ethanesulfonic acid (PubChem CID 171725565) has the molecular formula C22H35NO3S and a molecular weight of 393.59 g/mol. Its IUPAC name is 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]amino]ethanesulfonic acid
PubChem CID171725565
Molecular FormulaC22H35NO3S
Molecular Weight393.59 g/mol
Exact Mass393.23
IUPAC Name2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]amino]ethanesulfonic acid
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNCCS(=O)(=O)O)C(C)(C)CCC1
InChIInChI=1S/C22H35NO3S/c1-18(11-12-21-20(3)10-7-14-22(21,4)5)8-6-9-19(2)13-15-23-16-17-27(24,25)26/h6,8-9,11-13,23H,7,10,14-17H2,1-5H3,(H,24,25,26)/b9-6+,12-11+,18-8+,19-13+
InChIKeyVDWZWVGIWIOTOW-IRHGQBOFSA-N
XLogP5.00
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.59
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]amino]ethanesulfonic acid with MolForge

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Related Compounds

(2E,4E,6E,8E)-N-(2-hydroxysulfanylethyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
CID 164913374

Frequently Asked Questions

What is the IUPAC name of 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]amino]ethanesulfonic acid (CID 171725565) is 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]amino]ethanesulfonic acid is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNCCS(=O)(=O)O)C(C)(C)CCC1.
What is the InChIKey of 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]amino]ethanesulfonic acid?
The InChIKey is VDWZWVGIWIOTOW-IRHGQBOFSA-N. The full InChI is InChI=1S/C22H35NO3S/c1-18(11-12-21-20(3)10-7-14-22(21,4)5)8-6-9-19(2)13-15-23-16-17-27(24,25)26/h6,8-9,11-13,23H,7,10,14-17H2,1-5H3,(H,24,25,26)/b9-6+,12-11+,18-8+,19-13+.
What are the key properties of 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]amino]ethanesulfonic acid?
2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]amino]ethanesulfonic acid has a molecular weight of 393.59 g/mol, XLogP of 5.00, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]amino]ethanesulfonic acid is sourced from PubChem (CID 171725565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).