1,3,3-trimethyl-2-[(E)-2-[6-[(2-methylpropan-2-yl)oxy]-2,3-dihydro-1H-xanthen-4-yl]ethenyl]indol-1-ium

C30H34NO2+ — CID 138751208

IUPAC1,3,3-trimethyl-2-[(E)-2-[6-[(2-methylpropan-2-yl)oxy]-2,3-dihydro-1H-xanthen-4-yl]ethenyl]indol-1-ium
SMILESC[N+]1=C(/C=C/C2=C3Oc4cc(OC(C)(C)C)ccc4C=C3CCC2)C(C)(C)c2ccccc21
InChIInChI=1S/C30H34NO2/c1-29(2,3)33-23-16-14-21-18-22-11-9-10-20(28(22)32-26(21)19-23)15-17-27-30(4,5)24-12-7-8-13-25(24)31(27)6/h7-8,12-19H,9-11H2,1-6H3/q+1/b17-15+
InChIKeySKJYMOCTESFQQA-BMRADRMJSA-N
MW440.61 g/mol
LogP7.34
Rot. Bonds3

About 1,3,3-trimethyl-2-[(E)-2-[6-[(2-methylpropan-2-yl)oxy]-2,3-dihydro-1H-xanthen-4-yl]ethenyl]indol-1-ium

1,3,3-trimethyl-2-[(E)-2-[6-[(2-methylpropan-2-yl)oxy]-2,3-dihydro-1H-xanthen-4-yl]ethenyl]indol-1-ium (PubChem CID 138751208) has the molecular formula C30H34NO2+ and a molecular weight of 440.61 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-[(E)-2-[6-[(2-methylpropan-2-yl)oxy]-2,3-dihydro-1H-xanthen-4-yl]ethenyl]indol-1-ium.

Molecular Properties

Compound Name1,3,3-trimethyl-2-[(E)-2-[6-[(2-methylpropan-2-yl)oxy]-2,3-dihydro-1H-xanthen-4-yl]ethenyl]indol-1-ium
PubChem CID138751208
Molecular FormulaC30H34NO2+
Molecular Weight440.61 g/mol
Exact Mass440.26
IUPAC Name1,3,3-trimethyl-2-[(E)-2-[6-[(2-methylpropan-2-yl)oxy]-2,3-dihydro-1H-xanthen-4-yl]ethenyl]indol-1-ium
SMILESC[N+]1=C(/C=C/C2=C3Oc4cc(OC(C)(C)C)ccc4C=C3CCC2)C(C)(C)c2ccccc21
InChIInChI=1S/C30H34NO2/c1-29(2,3)33-23-16-14-21-18-22-11-9-10-20(28(22)32-26(21)19-23)15-17-27-30(4,5)24-12-7-8-13-25(24)31(27)6/h7-8,12-19H,9-11H2,1-6H3/q+1/b17-15+
InChIKeySKJYMOCTESFQQA-BMRADRMJSA-N
XLogP7.34
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.61
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-2-[(E)-2-[6-[(2-methylpropan-2-yl)oxy]-2,3-dihydro-1H-xanthen-4-yl]ethenyl]indol-1-ium?
The IUPAC name of 1,3,3-trimethyl-2-[(E)-2-[6-[(2-methylpropan-2-yl)oxy]-2,3-dihydro-1H-xanthen-4-yl]ethenyl]indol-1-ium (CID 138751208) is 1,3,3-trimethyl-2-[(E)-2-[6-[(2-methylpropan-2-yl)oxy]-2,3-dihydro-1H-xanthen-4-yl]ethenyl]indol-1-ium.
What is the SMILES notation for 1,3,3-trimethyl-2-[(E)-2-[6-[(2-methylpropan-2-yl)oxy]-2,3-dihydro-1H-xanthen-4-yl]ethenyl]indol-1-ium?
The canonical SMILES for 1,3,3-trimethyl-2-[(E)-2-[6-[(2-methylpropan-2-yl)oxy]-2,3-dihydro-1H-xanthen-4-yl]ethenyl]indol-1-ium is C[N+]1=C(/C=C/C2=C3Oc4cc(OC(C)(C)C)ccc4C=C3CCC2)C(C)(C)c2ccccc21.
What is the InChIKey of 1,3,3-trimethyl-2-[(E)-2-[6-[(2-methylpropan-2-yl)oxy]-2,3-dihydro-1H-xanthen-4-yl]ethenyl]indol-1-ium?
The InChIKey is SKJYMOCTESFQQA-BMRADRMJSA-N. The full InChI is InChI=1S/C30H34NO2/c1-29(2,3)33-23-16-14-21-18-22-11-9-10-20(28(22)32-26(21)19-23)15-17-27-30(4,5)24-12-7-8-13-25(24)31(27)6/h7-8,12-19H,9-11H2,1-6H3/q+1/b17-15+.
What are the key properties of 1,3,3-trimethyl-2-[(E)-2-[6-[(2-methylpropan-2-yl)oxy]-2,3-dihydro-1H-xanthen-4-yl]ethenyl]indol-1-ium?
1,3,3-trimethyl-2-[(E)-2-[6-[(2-methylpropan-2-yl)oxy]-2,3-dihydro-1H-xanthen-4-yl]ethenyl]indol-1-ium has a molecular weight of 440.61 g/mol, XLogP of 7.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-2-[(E)-2-[6-[(2-methylpropan-2-yl)oxy]-2,3-dihydro-1H-xanthen-4-yl]ethenyl]indol-1-ium is sourced from PubChem (CID 138751208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).