3-[5-(9H-fluoren-9-yloxycarbonylamino)-2,3,3-trimethylindol-1-ium-1-yl]propane-1-sulfonate

C28H28N2O5S — CID 87679325

IUPAC3-[5-(9H-fluoren-9-yloxycarbonylamino)-2,3,3-trimethylindol-1-ium-1-yl]propane-1-sulfonate
SMILESCC1=[N+](CCCS(=O)(=O)[O-])c2ccc(NC(=O)OC3c4ccccc4-c4ccccc43)cc2C1(C)C
InChIInChI=1S/C28H28N2O5S/c1-18-28(2,3)24-17-19(13-14-25(24)30(18)15-8-16-36(32,33)34)29-27(31)35-26-22-11-6-4-9-20(22)21-10-5-7-12-23(21)26/h4-7,9-14,17,26H,8,15-16H2,1-3H3,(H-,29,31,32,33,34)
InChIKeyYZEGSENNDRUZLE-UHFFFAOYSA-N
MW504.61 g/mol
LogP5.34
Rot. Bonds6

About 3-[5-(9H-fluoren-9-yloxycarbonylamino)-2,3,3-trimethylindol-1-ium-1-yl]propane-1-sulfonate

3-[5-(9H-fluoren-9-yloxycarbonylamino)-2,3,3-trimethylindol-1-ium-1-yl]propane-1-sulfonate (PubChem CID 87679325) has the molecular formula C28H28N2O5S and a molecular weight of 504.61 g/mol. Its IUPAC name is 3-[5-(9H-fluoren-9-yloxycarbonylamino)-2,3,3-trimethylindol-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[5-(9H-fluoren-9-yloxycarbonylamino)-2,3,3-trimethylindol-1-ium-1-yl]propane-1-sulfonate
PubChem CID87679325
Molecular FormulaC28H28N2O5S
Molecular Weight504.61 g/mol
Exact Mass504.17
IUPAC Name3-[5-(9H-fluoren-9-yloxycarbonylamino)-2,3,3-trimethylindol-1-ium-1-yl]propane-1-sulfonate
SMILESCC1=[N+](CCCS(=O)(=O)[O-])c2ccc(NC(=O)OC3c4ccccc4-c4ccccc43)cc2C1(C)C
InChIInChI=1S/C28H28N2O5S/c1-18-28(2,3)24-17-19(13-14-25(24)30(18)15-8-16-36(32,33)34)29-27(31)35-26-22-11-6-4-9-20(22)21-10-5-7-12-23(21)26/h4-7,9-14,17,26H,8,15-16H2,1-3H3,(H-,29,31,32,33,34)
InChIKeyYZEGSENNDRUZLE-UHFFFAOYSA-N
XLogP5.34
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.61
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(9H-fluoren-9-yloxycarbonylamino)-2,3,3-trimethylindol-1-ium-1-yl]propane-1-sulfonate?
The IUPAC name of 3-[5-(9H-fluoren-9-yloxycarbonylamino)-2,3,3-trimethylindol-1-ium-1-yl]propane-1-sulfonate (CID 87679325) is 3-[5-(9H-fluoren-9-yloxycarbonylamino)-2,3,3-trimethylindol-1-ium-1-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[5-(9H-fluoren-9-yloxycarbonylamino)-2,3,3-trimethylindol-1-ium-1-yl]propane-1-sulfonate?
The canonical SMILES for 3-[5-(9H-fluoren-9-yloxycarbonylamino)-2,3,3-trimethylindol-1-ium-1-yl]propane-1-sulfonate is CC1=[N+](CCCS(=O)(=O)[O-])c2ccc(NC(=O)OC3c4ccccc4-c4ccccc43)cc2C1(C)C.
What is the InChIKey of 3-[5-(9H-fluoren-9-yloxycarbonylamino)-2,3,3-trimethylindol-1-ium-1-yl]propane-1-sulfonate?
The InChIKey is YZEGSENNDRUZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5S/c1-18-28(2,3)24-17-19(13-14-25(24)30(18)15-8-16-36(32,33)34)29-27(31)35-26-22-11-6-4-9-20(22)21-10-5-7-12-23(21)26/h4-7,9-14,17,26H,8,15-16H2,1-3H3,(H-,29,31,32,33,34).
What are the key properties of 3-[5-(9H-fluoren-9-yloxycarbonylamino)-2,3,3-trimethylindol-1-ium-1-yl]propane-1-sulfonate?
3-[5-(9H-fluoren-9-yloxycarbonylamino)-2,3,3-trimethylindol-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 504.61 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(9H-fluoren-9-yloxycarbonylamino)-2,3,3-trimethylindol-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 87679325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).