3-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]propane-1-sulfonate

C27H32N2O3S — CID 118731719

IUPAC3-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]propane-1-sulfonate
SMILESC[N+]1=C(/C=C/C=C2\N(CCCS(=O)(=O)[O-])c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C27H32N2O3S/c1-26(2)20-12-6-8-14-22(20)28(5)24(26)16-10-17-25-27(3,4)21-13-7-9-15-23(21)29(25)18-11-19-33(30,31)32/h6-10,12-17H,11,18-19H2,1-5H3
InChIKeyAVXULDQQWFVQOG-UHFFFAOYSA-N
MW464.63 g/mol
LogP4.87
Rot. Bonds6

About 3-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]propane-1-sulfonate

3-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]propane-1-sulfonate (PubChem CID 118731719) has the molecular formula C27H32N2O3S and a molecular weight of 464.63 g/mol. Its IUPAC name is 3-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]propane-1-sulfonate
PubChem CID118731719
Molecular FormulaC27H32N2O3S
Molecular Weight464.63 g/mol
Exact Mass464.21
IUPAC Name3-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]propane-1-sulfonate
SMILESC[N+]1=C(/C=C/C=C2\N(CCCS(=O)(=O)[O-])c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C27H32N2O3S/c1-26(2)20-12-6-8-14-22(20)28(5)24(26)16-10-17-25-27(3,4)21-13-7-9-15-23(21)29(25)18-11-19-33(30,31)32/h6-10,12-17H,11,18-19H2,1-5H3
InChIKeyAVXULDQQWFVQOG-UHFFFAOYSA-N
XLogP4.87
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.63
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]propane-1-sulfonate with MolForge

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Related Compounds

Indocyanine Green
CID 5282412
3H-Indolium, 2-(7-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-1,3,5-heptatrien-1-yl)-1,3,3-trimethyl-, perchlorate (1:1)
CID 5702731
1,1'-Diethyl-3,3,3',3'-tetramethylindocarbocyanine Iodide
CID 16212367
2-[3-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)prop-1-enyl]-1,3,3-trimethyl-3H-indolium chloride
CID 6540442
4-(1,1,2-Trimethyl-1H-benzo(E)indolium-3-yl)butane-1-sulfonate
CID 113092
1-ethyl-2-[3-(1-ethyl-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene)prop-1-en-1-yl]-3,3-dimethyl-3H-indolium
CID 5982226
Tetrasulfocyanine(3-)
CID 44629461
sodium 4-[(2E)-2-{(2Z,4Z,6Z)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)-1H-benzo[e]indolium-2-yl]hepta-2,4,6-trien-1-ylidene}-1,1-dimethyl-1,2-dihydro-3H-benzo[e]indol-3-yl]butane-1-sulfonate
CID 5284572
Cs-8080
CID 16212738
1,1',3,3,3',3'-Hexamethylindotricarbocyanine iodide
CID 89218
Astraphloxin
CID 22781
Astraphloxine
CID 5705411

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]propane-1-sulfonate?
The IUPAC name of 3-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]propane-1-sulfonate (CID 118731719) is 3-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]propane-1-sulfonate?
The canonical SMILES for 3-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]propane-1-sulfonate is C[N+]1=C(/C=C/C=C2\N(CCCS(=O)(=O)[O-])c3ccccc3C2(C)C)C(C)(C)c2ccccc21.
What is the InChIKey of 3-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]propane-1-sulfonate?
The InChIKey is AVXULDQQWFVQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3S/c1-26(2)20-12-6-8-14-22(20)28(5)24(26)16-10-17-25-27(3,4)21-13-7-9-15-23(21)29(25)18-11-19-33(30,31)32/h6-10,12-17H,11,18-19H2,1-5H3.
What are the key properties of 3-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]propane-1-sulfonate?
3-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]propane-1-sulfonate has a molecular weight of 464.63 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]propane-1-sulfonate is sourced from PubChem (CID 118731719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).