3-[(2E)-2-[(E)-3-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-ium-2-yl]prop-2-enylidene]-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-yl]propan-1-ol

C43H47N4O2+ — CID 154597381

IUPAC3-[(2E)-2-[(E)-3-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-ium-2-yl]prop-2-enylidene]-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-yl]propan-1-ol
SMILESCn1c2ccccc2c2c3c(ccc21)[N+](CCCO)=C(/C=C/C=C1/N(CCCO)c2ccc4c(c2C1(C)C)c1ccccc1n4C)C3(C)C
InChIInChI=1S/C43H47N4O2/c1-42(2)36(46(24-12-26-48)34-22-20-32-38(40(34)42)28-14-7-9-16-30(28)44(32)5)18-11-19-37-43(3,4)41-35(47(37)25-13-27-49)23-21-33-39(41)29-15-8-10-17-31(29)45(33)6/h7-11,14-23,48-49H,12-13,24-27H2,1-6H3/q+1
InChIKeyUROBTHFXLGBNEA-UHFFFAOYSA-N
MW651.88 g/mol
LogP8.36
Rot. Bonds8

About 3-[(2E)-2-[(E)-3-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-ium-2-yl]prop-2-enylidene]-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-yl]propan-1-ol

3-[(2E)-2-[(E)-3-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-ium-2-yl]prop-2-enylidene]-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-yl]propan-1-ol (PubChem CID 154597381) has the molecular formula C43H47N4O2+ and a molecular weight of 651.88 g/mol. Its IUPAC name is 3-[(2E)-2-[(E)-3-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-ium-2-yl]prop-2-enylidene]-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(2E)-2-[(E)-3-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-ium-2-yl]prop-2-enylidene]-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-yl]propan-1-ol
PubChem CID154597381
Molecular FormulaC43H47N4O2+
Molecular Weight651.88 g/mol
Exact Mass651.37
IUPAC Name3-[(2E)-2-[(E)-3-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-ium-2-yl]prop-2-enylidene]-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-yl]propan-1-ol
SMILESCn1c2ccccc2c2c3c(ccc21)[N+](CCCO)=C(/C=C/C=C1/N(CCCO)c2ccc4c(c2C1(C)C)c1ccccc1n4C)C3(C)C
InChIInChI=1S/C43H47N4O2/c1-42(2)36(46(24-12-26-48)34-22-20-32-38(40(34)42)28-14-7-9-16-30(28)44(32)5)18-11-19-37-43(3,4)41-35(47(37)25-13-27-49)23-21-33-39(41)29-15-8-10-17-31(29)45(33)6/h7-11,14-23,48-49H,12-13,24-27H2,1-6H3/q+1
InChIKeyUROBTHFXLGBNEA-UHFFFAOYSA-N
XLogP8.36
TPSA56.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.88
LogP ≤ 58.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(E)-3-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-ium-2-yl]prop-2-enylidene]-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-yl]propan-1-ol?
The IUPAC name of 3-[(2E)-2-[(E)-3-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-ium-2-yl]prop-2-enylidene]-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-yl]propan-1-ol (CID 154597381) is 3-[(2E)-2-[(E)-3-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-ium-2-yl]prop-2-enylidene]-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-yl]propan-1-ol.
What is the SMILES notation for 3-[(2E)-2-[(E)-3-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-ium-2-yl]prop-2-enylidene]-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-yl]propan-1-ol?
The canonical SMILES for 3-[(2E)-2-[(E)-3-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-ium-2-yl]prop-2-enylidene]-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-yl]propan-1-ol is Cn1c2ccccc2c2c3c(ccc21)[N+](CCCO)=C(/C=C/C=C1/N(CCCO)c2ccc4c(c2C1(C)C)c1ccccc1n4C)C3(C)C.
What is the InChIKey of 3-[(2E)-2-[(E)-3-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-ium-2-yl]prop-2-enylidene]-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-yl]propan-1-ol?
The InChIKey is UROBTHFXLGBNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47N4O2/c1-42(2)36(46(24-12-26-48)34-22-20-32-38(40(34)42)28-14-7-9-16-30(28)44(32)5)18-11-19-37-43(3,4)41-35(47(37)25-13-27-49)23-21-33-39(41)29-15-8-10-17-31(29)45(33)6/h7-11,14-23,48-49H,12-13,24-27H2,1-6H3/q+1.
What are the key properties of 3-[(2E)-2-[(E)-3-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-ium-2-yl]prop-2-enylidene]-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-yl]propan-1-ol?
3-[(2E)-2-[(E)-3-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-ium-2-yl]prop-2-enylidene]-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-yl]propan-1-ol has a molecular weight of 651.88 g/mol, XLogP of 8.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(E)-3-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-ium-2-yl]prop-2-enylidene]-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-yl]propan-1-ol is sourced from PubChem (CID 154597381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).