3-[2-[(1E,3E,5E)-5-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-2-ylidene]penta-1,3-dienyl]-1,1,6-trimethyl-2,3-dihydropyrrolo[2,3-c]carbazol-3-ium-3-yl]propan-1-ol

C45H51N4O2+ — CID 154597394

IUPAC3-[2-[(1E,3E,5E)-5-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-2-ylidene]penta-1,3-dienyl]-1,1,6-trimethyl-2,3-dihydropyrrolo[2,3-c]carbazol-3-ium-3-yl]propan-1-ol
SMILESCn1c2ccccc2c2c3c(ccc21)N(CCCO)/C(=C/C=C/C=C/C1[NH+](CCCO)c2ccc4c(c2C1(C)C)c1ccccc1n4C)C3(C)C
InChIInChI=1S/C45H50N4O2/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/h7-13,16-25,38,50-51H,14-15,26-29H2,1-6H3/p+1/b9-7+,20-8+,39-21+
InChIKeyDQAYBSJJEVQXTR-SKOJAKHQSA-O
MW679.93 g/mol
LogP7.71
Rot. Bonds9

About 3-[2-[(1E,3E,5E)-5-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-2-ylidene]penta-1,3-dienyl]-1,1,6-trimethyl-2,3-dihydropyrrolo[2,3-c]carbazol-3-ium-3-yl]propan-1-ol

3-[2-[(1E,3E,5E)-5-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-2-ylidene]penta-1,3-dienyl]-1,1,6-trimethyl-2,3-dihydropyrrolo[2,3-c]carbazol-3-ium-3-yl]propan-1-ol (PubChem CID 154597394) has the molecular formula C45H51N4O2+ and a molecular weight of 679.93 g/mol. Its IUPAC name is 3-[2-[(1E,3E,5E)-5-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-2-ylidene]penta-1,3-dienyl]-1,1,6-trimethyl-2,3-dihydropyrrolo[2,3-c]carbazol-3-ium-3-yl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[(1E,3E,5E)-5-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-2-ylidene]penta-1,3-dienyl]-1,1,6-trimethyl-2,3-dihydropyrrolo[2,3-c]carbazol-3-ium-3-yl]propan-1-ol
PubChem CID154597394
Molecular FormulaC45H51N4O2+
Molecular Weight679.93 g/mol
Exact Mass679.40
IUPAC Name3-[2-[(1E,3E,5E)-5-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-2-ylidene]penta-1,3-dienyl]-1,1,6-trimethyl-2,3-dihydropyrrolo[2,3-c]carbazol-3-ium-3-yl]propan-1-ol
SMILESCn1c2ccccc2c2c3c(ccc21)N(CCCO)/C(=C/C=C/C=C/C1[NH+](CCCO)c2ccc4c(c2C1(C)C)c1ccccc1n4C)C3(C)C
InChIInChI=1S/C45H50N4O2/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/h7-13,16-25,38,50-51H,14-15,26-29H2,1-6H3/p+1/b9-7+,20-8+,39-21+
InChIKeyDQAYBSJJEVQXTR-SKOJAKHQSA-O
XLogP7.71
TPSA58.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.93
LogP ≤ 57.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-[(1E,3E,5E)-5-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-2-ylidene]penta-1,3-dienyl]-1,1,6-trimethyl-2,3-dihydropyrrolo[2,3-c]carbazol-3-ium-3-yl]propan-1-ol with MolForge

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Related Compounds

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CID 57591929
[3,6-Di(carbazol-9-yl)carbazol-9-yl]methanol
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CID 58925370
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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1E,3E,5E)-5-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-2-ylidene]penta-1,3-dienyl]-1,1,6-trimethyl-2,3-dihydropyrrolo[2,3-c]carbazol-3-ium-3-yl]propan-1-ol?
The IUPAC name of 3-[2-[(1E,3E,5E)-5-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-2-ylidene]penta-1,3-dienyl]-1,1,6-trimethyl-2,3-dihydropyrrolo[2,3-c]carbazol-3-ium-3-yl]propan-1-ol (CID 154597394) is 3-[2-[(1E,3E,5E)-5-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-2-ylidene]penta-1,3-dienyl]-1,1,6-trimethyl-2,3-dihydropyrrolo[2,3-c]carbazol-3-ium-3-yl]propan-1-ol.
What is the SMILES notation for 3-[2-[(1E,3E,5E)-5-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-2-ylidene]penta-1,3-dienyl]-1,1,6-trimethyl-2,3-dihydropyrrolo[2,3-c]carbazol-3-ium-3-yl]propan-1-ol?
The canonical SMILES for 3-[2-[(1E,3E,5E)-5-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-2-ylidene]penta-1,3-dienyl]-1,1,6-trimethyl-2,3-dihydropyrrolo[2,3-c]carbazol-3-ium-3-yl]propan-1-ol is Cn1c2ccccc2c2c3c(ccc21)N(CCCO)/C(=C/C=C/C=C/C1[NH+](CCCO)c2ccc4c(c2C1(C)C)c1ccccc1n4C)C3(C)C.
What is the InChIKey of 3-[2-[(1E,3E,5E)-5-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-2-ylidene]penta-1,3-dienyl]-1,1,6-trimethyl-2,3-dihydropyrrolo[2,3-c]carbazol-3-ium-3-yl]propan-1-ol?
The InChIKey is DQAYBSJJEVQXTR-SKOJAKHQSA-O. The full InChI is InChI=1S/C45H50N4O2/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/h7-13,16-25,38,50-51H,14-15,26-29H2,1-6H3/p+1/b9-7+,20-8+,39-21+.
What are the key properties of 3-[2-[(1E,3E,5E)-5-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-2-ylidene]penta-1,3-dienyl]-1,1,6-trimethyl-2,3-dihydropyrrolo[2,3-c]carbazol-3-ium-3-yl]propan-1-ol?
3-[2-[(1E,3E,5E)-5-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-2-ylidene]penta-1,3-dienyl]-1,1,6-trimethyl-2,3-dihydropyrrolo[2,3-c]carbazol-3-ium-3-yl]propan-1-ol has a molecular weight of 679.93 g/mol, XLogP of 7.71, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1E,3E,5E)-5-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-2-ylidene]penta-1,3-dienyl]-1,1,6-trimethyl-2,3-dihydropyrrolo[2,3-c]carbazol-3-ium-3-yl]propan-1-ol is sourced from PubChem (CID 154597394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).