(2E)-3,3-dimethyl-2-[(2E,4E,6E)-4-methylocta-2,4,6-trienylidene]-1-(2-sulfonatoethyl)indole-5-sulfonate

C21H25NO6S2-2 — CID 44629459

IUPAC(2E)-3,3-dimethyl-2-[(2E,4E,6E)-4-methylocta-2,4,6-trienylidene]-1-(2-sulfonatoethyl)indole-5-sulfonate
SMILESC/C=C/C=C(C)/C=C/C=C1/N(CCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc2C1(C)C
InChIInChI=1S/C21H27NO6S2/c1-5-6-8-16(2)9-7-10-20-21(3,4)18-15-17(30(26,27)28)11-12-19(18)22(20)13-14-29(23,24)25/h5-12,15H,13-14H2,1-4H3,(H,23,24,25)(H,26,27,28)/p-2/b6-5+,9-7+,16-8+,20-10+
InChIKeyJYCUOIARRQGYBX-XIFBKRLLSA-L
MW451.57 g/mol
LogP3.20
Rot. Bonds7

About (2E)-3,3-dimethyl-2-[(2E,4E,6E)-4-methylocta-2,4,6-trienylidene]-1-(2-sulfonatoethyl)indole-5-sulfonate

(2E)-3,3-dimethyl-2-[(2E,4E,6E)-4-methylocta-2,4,6-trienylidene]-1-(2-sulfonatoethyl)indole-5-sulfonate (PubChem CID 44629459) has the molecular formula C21H25NO6S2-2 and a molecular weight of 451.57 g/mol. Its IUPAC name is (2E)-3,3-dimethyl-2-[(2E,4E,6E)-4-methylocta-2,4,6-trienylidene]-1-(2-sulfonatoethyl)indole-5-sulfonate.

Molecular Properties

Compound Name(2E)-3,3-dimethyl-2-[(2E,4E,6E)-4-methylocta-2,4,6-trienylidene]-1-(2-sulfonatoethyl)indole-5-sulfonate
PubChem CID44629459
Molecular FormulaC21H25NO6S2-2
Molecular Weight451.57 g/mol
Exact Mass451.11
IUPAC Name(2E)-3,3-dimethyl-2-[(2E,4E,6E)-4-methylocta-2,4,6-trienylidene]-1-(2-sulfonatoethyl)indole-5-sulfonate
SMILESC/C=C/C=C(C)/C=C/C=C1/N(CCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc2C1(C)C
InChIInChI=1S/C21H27NO6S2/c1-5-6-8-16(2)9-7-10-20-21(3,4)18-15-17(30(26,27)28)11-12-19(18)22(20)13-14-29(23,24)25/h5-12,15H,13-14H2,1-4H3,(H,23,24,25)(H,26,27,28)/p-2/b6-5+,9-7+,16-8+,20-10+
InChIKeyJYCUOIARRQGYBX-XIFBKRLLSA-L
XLogP3.20
TPSA117.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-3,3-dimethyl-2-[(2E,4E,6E)-4-methylocta-2,4,6-trienylidene]-1-(2-sulfonatoethyl)indole-5-sulfonate?
The IUPAC name of (2E)-3,3-dimethyl-2-[(2E,4E,6E)-4-methylocta-2,4,6-trienylidene]-1-(2-sulfonatoethyl)indole-5-sulfonate (CID 44629459) is (2E)-3,3-dimethyl-2-[(2E,4E,6E)-4-methylocta-2,4,6-trienylidene]-1-(2-sulfonatoethyl)indole-5-sulfonate.
What is the SMILES notation for (2E)-3,3-dimethyl-2-[(2E,4E,6E)-4-methylocta-2,4,6-trienylidene]-1-(2-sulfonatoethyl)indole-5-sulfonate?
The canonical SMILES for (2E)-3,3-dimethyl-2-[(2E,4E,6E)-4-methylocta-2,4,6-trienylidene]-1-(2-sulfonatoethyl)indole-5-sulfonate is C/C=C/C=C(C)/C=C/C=C1/N(CCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc2C1(C)C.
What is the InChIKey of (2E)-3,3-dimethyl-2-[(2E,4E,6E)-4-methylocta-2,4,6-trienylidene]-1-(2-sulfonatoethyl)indole-5-sulfonate?
The InChIKey is JYCUOIARRQGYBX-XIFBKRLLSA-L. The full InChI is InChI=1S/C21H27NO6S2/c1-5-6-8-16(2)9-7-10-20-21(3,4)18-15-17(30(26,27)28)11-12-19(18)22(20)13-14-29(23,24)25/h5-12,15H,13-14H2,1-4H3,(H,23,24,25)(H,26,27,28)/p-2/b6-5+,9-7+,16-8+,20-10+.
What are the key properties of (2E)-3,3-dimethyl-2-[(2E,4E,6E)-4-methylocta-2,4,6-trienylidene]-1-(2-sulfonatoethyl)indole-5-sulfonate?
(2E)-3,3-dimethyl-2-[(2E,4E,6E)-4-methylocta-2,4,6-trienylidene]-1-(2-sulfonatoethyl)indole-5-sulfonate has a molecular weight of 451.57 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3,3-dimethyl-2-[(2E,4E,6E)-4-methylocta-2,4,6-trienylidene]-1-(2-sulfonatoethyl)indole-5-sulfonate is sourced from PubChem (CID 44629459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).