About 6-chloro-2-[4-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)but-2-ynyl]-9H-pyrido[3,4-b]indol-2-ium dichloride
6-chloro-2-[4-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)but-2-ynyl]-9H-pyrido[3,4-b]indol-2-ium dichloride (PubChem CID 44578491) has the molecular formula C26H18Cl4N4
and a molecular weight of 528.27 g/mol. Its IUPAC name is 6-chloro-2-[4-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)but-2-ynyl]-9H-pyrido[3,4-b]indol-2-ium dichloride.
Molecular Properties
| Compound Name | 6-chloro-2-[4-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)but-2-ynyl]-9H-pyrido[3,4-b]indol-2-ium dichloride |
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| PubChem CID | 44578491 |
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| Molecular Formula | C26H18Cl4N4 |
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| Molecular Weight | 528.27 g/mol |
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| Exact Mass | 526.03 |
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| IUPAC Name | 6-chloro-2-[4-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)but-2-ynyl]-9H-pyrido[3,4-b]indol-2-ium dichloride |
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| SMILES | Clc1ccc2[nH]c3c[n+](CC#CC[n+]4ccc5c(c4)[nH]c4ccc(Cl)cc45)ccc3c2c1.[Cl-].[Cl-] |
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| InChI | InChI=1S/C26H16Cl2N4.2ClH/c27-17-3-5-23-21(13-17)19-7-11-31(15-25(19)29-23)9-1-2-10-32-12-8-20-22-14-18(28)4-6-24(22)30-26(20)16-32;;/h3-8,11-16H,9-10H2;2*1H |
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| InChIKey | QPDIYDDFRSEHCQ-UHFFFAOYSA-N |
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| XLogP | -0.45 |
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| TPSA | 39.34 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 528.27 |
| LogP ≤ 5 | -0.45 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Analyze 6-chloro-2-[4-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)but-2-ynyl]-9H-pyrido[3,4-b]indol-2-ium dichloride with MolForge
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Frequently Asked Questions
What is the IUPAC name of 6-chloro-2-[4-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)but-2-ynyl]-9H-pyrido[3,4-b]indol-2-ium dichloride?
The IUPAC name of 6-chloro-2-[4-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)but-2-ynyl]-9H-pyrido[3,4-b]indol-2-ium dichloride (CID 44578491) is 6-chloro-2-[4-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)but-2-ynyl]-9H-pyrido[3,4-b]indol-2-ium dichloride.
What is the SMILES notation for 6-chloro-2-[4-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)but-2-ynyl]-9H-pyrido[3,4-b]indol-2-ium dichloride?
The canonical SMILES for 6-chloro-2-[4-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)but-2-ynyl]-9H-pyrido[3,4-b]indol-2-ium dichloride is Clc1ccc2[nH]c3c[n+](CC#CC[n+]4ccc5c(c4)[nH]c4ccc(Cl)cc45)ccc3c2c1.[Cl-].[Cl-].
What is the InChIKey of 6-chloro-2-[4-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)but-2-ynyl]-9H-pyrido[3,4-b]indol-2-ium dichloride?
The InChIKey is QPDIYDDFRSEHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16Cl2N4.2ClH/c27-17-3-5-23-21(13-17)19-7-11-31(15-25(19)29-23)9-1-2-10-32-12-8-20-22-14-18(28)4-6-24(22)30-26(20)16-32;;/h3-8,11-16H,9-10H2;2*1H.
What are the key properties of 6-chloro-2-[4-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)but-2-ynyl]-9H-pyrido[3,4-b]indol-2-ium dichloride?
6-chloro-2-[4-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)but-2-ynyl]-9H-pyrido[3,4-b]indol-2-ium dichloride has a molecular weight of 528.27 g/mol, XLogP of -0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[4-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)but-2-ynyl]-9H-pyrido[3,4-b]indol-2-ium dichloride is sourced from PubChem (CID 44578491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).