2-aminoethanesulfonic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal

C22H35NO4S — CID 87964106

IUPAC2-aminoethanesulfonic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1.NCCS(=O)(=O)O
InChIInChI=1S/C20H28O.C2H7NO3S/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5;3-1-2-7(4,5)6/h6,8-9,11-13,15H,7,10,14H2,1-5H3;1-3H2,(H,4,5,6)/b9-6+,12-11+,16-8+,17-13+;
InChIKeyUENBCMLNHYVKJO-FUTAMACOSA-N
MW409.59 g/mol
LogP4.55
Rot. Bonds7

About 2-aminoethanesulfonic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal

2-aminoethanesulfonic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal (PubChem CID 87964106) has the molecular formula C22H35NO4S and a molecular weight of 409.59 g/mol. Its IUPAC name is 2-aminoethanesulfonic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal.

Molecular Properties

Compound Name2-aminoethanesulfonic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
PubChem CID87964106
Molecular FormulaC22H35NO4S
Molecular Weight409.59 g/mol
Exact Mass409.23
IUPAC Name2-aminoethanesulfonic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1.NCCS(=O)(=O)O
InChIInChI=1S/C20H28O.C2H7NO3S/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5;3-1-2-7(4,5)6/h6,8-9,11-13,15H,7,10,14H2,1-5H3;1-3H2,(H,4,5,6)/b9-6+,12-11+,16-8+,17-13+;
InChIKeyUENBCMLNHYVKJO-FUTAMACOSA-N
XLogP4.55
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.59
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-aminoethanesulfonic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal 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,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 6436082
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 162052788
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;propane
CID 177352774
CID 173018096
CID 173018096
acetic acid;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 173003609
(4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienal
CID 148810051
3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;propanoic acid
CID 173198685
1,3,3-trimethyl-2-[(1Z,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
CID 54612003
2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenal
CID 56984662
(2S)-2-aminobutanedioic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 175184184
(5E,7E,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
CID 123976151
(3E,5E,7Z,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
CID 157286285

Frequently Asked Questions

What is the IUPAC name of 2-aminoethanesulfonic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal?
The IUPAC name of 2-aminoethanesulfonic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal (CID 87964106) is 2-aminoethanesulfonic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal.
What is the SMILES notation for 2-aminoethanesulfonic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal?
The canonical SMILES for 2-aminoethanesulfonic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1.NCCS(=O)(=O)O.
What is the InChIKey of 2-aminoethanesulfonic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal?
The InChIKey is UENBCMLNHYVKJO-FUTAMACOSA-N. The full InChI is InChI=1S/C20H28O.C2H7NO3S/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5;3-1-2-7(4,5)6/h6,8-9,11-13,15H,7,10,14H2,1-5H3;1-3H2,(H,4,5,6)/b9-6+,12-11+,16-8+,17-13+;.
What are the key properties of 2-aminoethanesulfonic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal?
2-aminoethanesulfonic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal has a molecular weight of 409.59 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanesulfonic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal is sourced from PubChem (CID 87964106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).