3-[(2E)-2-[(2E,4E)-5-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-yl]propan-1-ol

C45H49N4O2+ — CID 154597380

IUPAC3-[(2E)-2-[(2E,4E)-5-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-yl]propan-1-ol
SMILESCn1c2ccccc2c2c3c(ccc21)[N+](CCCO)=C(/C=C/C=C/C=C1/N(CCCO)c2ccc4c(c2C1(C)C)c1ccccc1n4C)C3(C)C
InChIInChI=1S/C45H49N4O2/c1-44(2)38(48(26-14-28-50)36-24-22-34-40(42(36)44)30-16-10-12-18-32(30)46(34)5)20-8-7-9-21-39-45(3,4)43-37(49(39)27-15-29-51)25-23-35-41(43)31-17-11-13-19-33(31)47(35)6/h7-13,16-25,50-51H,14-15,26-29H2,1-6H3/q+1
InChIKeyGWXVJQWZHHYCAV-UHFFFAOYSA-N
MW677.91 g/mol
LogP8.91
Rot. Bonds9

About 3-[(2E)-2-[(2E,4E)-5-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-yl]propan-1-ol

3-[(2E)-2-[(2E,4E)-5-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-yl]propan-1-ol (PubChem CID 154597380) has the molecular formula C45H49N4O2+ and a molecular weight of 677.91 g/mol. Its IUPAC name is 3-[(2E)-2-[(2E,4E)-5-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(2E)-2-[(2E,4E)-5-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-yl]propan-1-ol
PubChem CID154597380
Molecular FormulaC45H49N4O2+
Molecular Weight677.91 g/mol
Exact Mass677.39
IUPAC Name3-[(2E)-2-[(2E,4E)-5-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-yl]propan-1-ol
SMILESCn1c2ccccc2c2c3c(ccc21)[N+](CCCO)=C(/C=C/C=C/C=C1/N(CCCO)c2ccc4c(c2C1(C)C)c1ccccc1n4C)C3(C)C
InChIInChI=1S/C45H49N4O2/c1-44(2)38(48(26-14-28-50)36-24-22-34-40(42(36)44)30-16-10-12-18-32(30)46(34)5)20-8-7-9-21-39-45(3,4)43-37(49(39)27-15-29-51)25-23-35-41(43)31-17-11-13-19-33(31)47(35)6/h7-13,16-25,50-51H,14-15,26-29H2,1-6H3/q+1
InChIKeyGWXVJQWZHHYCAV-UHFFFAOYSA-N
XLogP8.91
TPSA56.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.91
LogP ≤ 58.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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-[(2E,4E)-5-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-yl]propan-1-ol?
The IUPAC name of 3-[(2E)-2-[(2E,4E)-5-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-yl]propan-1-ol (CID 154597380) is 3-[(2E)-2-[(2E,4E)-5-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-yl]propan-1-ol.
What is the SMILES notation for 3-[(2E)-2-[(2E,4E)-5-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-yl]propan-1-ol?
The canonical SMILES for 3-[(2E)-2-[(2E,4E)-5-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-yl]propan-1-ol is Cn1c2ccccc2c2c3c(ccc21)[N+](CCCO)=C(/C=C/C=C/C=C1/N(CCCO)c2ccc4c(c2C1(C)C)c1ccccc1n4C)C3(C)C.
What is the InChIKey of 3-[(2E)-2-[(2E,4E)-5-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-yl]propan-1-ol?
The InChIKey is GWXVJQWZHHYCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49N4O2/c1-44(2)38(48(26-14-28-50)36-24-22-34-40(42(36)44)30-16-10-12-18-32(30)46(34)5)20-8-7-9-21-39-45(3,4)43-37(49(39)27-15-29-51)25-23-35-41(43)31-17-11-13-19-33(31)47(35)6/h7-13,16-25,50-51H,14-15,26-29H2,1-6H3/q+1.
What are the key properties of 3-[(2E)-2-[(2E,4E)-5-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-yl]propan-1-ol?
3-[(2E)-2-[(2E,4E)-5-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-yl]propan-1-ol has a molecular weight of 677.91 g/mol, XLogP of 8.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(2E,4E)-5-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-yl]propan-1-ol is sourced from PubChem (CID 154597380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).