About 6-chloro-2-[[4-[(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-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)methyl]phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium dichloride (PubChem CID 44578518) has the molecular formula C30H22Cl4N4
and a molecular weight of 580.35 g/mol. Its IUPAC name is 6-chloro-2-[[4-[(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-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)methyl]phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium dichloride |
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| PubChem CID | 44578518 |
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| Molecular Formula | C30H22Cl4N4 |
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| Molecular Weight | 580.35 g/mol |
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| Exact Mass | 578.06 |
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| IUPAC Name | 6-chloro-2-[[4-[(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium dichloride |
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| SMILES | Clc1ccc2[nH]c3c[n+](Cc4ccc(C[n+]5ccc6c(c5)[nH]c5ccc(Cl)cc56)cc4)ccc3c2c1.[Cl-].[Cl-] |
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| InChI | InChI=1S/C30H20Cl2N4.2ClH/c31-21-5-7-27-25(13-21)23-9-11-35(17-29(23)33-27)15-19-1-2-20(4-3-19)16-36-12-10-24-26-14-22(32)6-8-28(26)34-30(24)18-36;;/h1-14,17-18H,15-16H2;2*1H |
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| InChIKey | SSAGIHNWCBFRMU-UHFFFAOYSA-N |
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| XLogP | 0.94 |
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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 | 4 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 580.35 |
| LogP ≤ 5 | 0.94 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Analyze 6-chloro-2-[[4-[(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-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)methyl]phenyl]methyl]-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)methyl]phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium dichloride (CID 44578518) is 6-chloro-2-[[4-[(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-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)methyl]phenyl]methyl]-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)methyl]phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium dichloride is Clc1ccc2[nH]c3c[n+](Cc4ccc(C[n+]5ccc6c(c5)[nH]c5ccc(Cl)cc56)cc4)ccc3c2c1.[Cl-].[Cl-].
What is the InChIKey of 6-chloro-2-[[4-[(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium dichloride?
The InChIKey is SSAGIHNWCBFRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20Cl2N4.2ClH/c31-21-5-7-27-25(13-21)23-9-11-35(17-29(23)33-27)15-19-1-2-20(4-3-19)16-36-12-10-24-26-14-22(32)6-8-28(26)34-30(24)18-36;;/h1-14,17-18H,15-16H2;2*1H.
What are the key properties of 6-chloro-2-[[4-[(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-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)methyl]phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium dichloride has a molecular weight of 580.35 g/mol, XLogP of 0.94, 4 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)methyl]phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium dichloride is sourced from PubChem (CID 44578518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).