About 4-chloro-N'-[6-chloro-1-[2-(methyliminomethylamino)ethyl]-9H-carbazol-3-yl]benzenecarboximidamide;methanamine
4-chloro-N'-[6-chloro-1-[2-(methyliminomethylamino)ethyl]-9H-carbazol-3-yl]benzenecarboximidamide;methanamine (PubChem CID 171793505) has the molecular formula C24H26Cl2N6
and a molecular weight of 469.42 g/mol. Its IUPAC name is 4-chloro-N'-[6-chloro-1-[2-(methyliminomethylamino)ethyl]-9H-carbazol-3-yl]benzenecarboximidamide;methanamine.
Molecular Properties
| Compound Name | 4-chloro-N'-[6-chloro-1-[2-(methyliminomethylamino)ethyl]-9H-carbazol-3-yl]benzenecarboximidamide;methanamine |
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| PubChem CID | 171793505 |
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| Molecular Formula | C24H26Cl2N6 |
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| Molecular Weight | 469.42 g/mol |
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| Exact Mass | 468.16 |
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| IUPAC Name | 4-chloro-N'-[6-chloro-1-[2-(methyliminomethylamino)ethyl]-9H-carbazol-3-yl]benzenecarboximidamide;methanamine |
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| SMILES | C/N=C/NCCc1cc(/N=C(\N)c2ccc(Cl)cc2)cc2c1[nH]c1ccc(Cl)cc12.CN |
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| InChI | InChI=1S/C23H21Cl2N5.CH5N/c1-27-13-28-9-8-15-10-18(29-23(26)14-2-4-16(24)5-3-14)12-20-19-11-17(25)6-7-21(19)30-22(15)20;1-2/h2-7,10-13,30H,8-9H2,1H3,(H2,26,29)(H,27,28);2H2,1H3 |
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| InChIKey | XGKAQUXGCYSIDM-UHFFFAOYSA-N |
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| XLogP | 5.03 |
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| TPSA | 104.58 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 469.42 |
| LogP ≤ 5 | 5.03 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-chloro-N'-[6-chloro-1-[2-(methyliminomethylamino)ethyl]-9H-carbazol-3-yl]benzenecarboximidamide;methanamine?
The IUPAC name of 4-chloro-N'-[6-chloro-1-[2-(methyliminomethylamino)ethyl]-9H-carbazol-3-yl]benzenecarboximidamide;methanamine (CID 171793505) is 4-chloro-N'-[6-chloro-1-[2-(methyliminomethylamino)ethyl]-9H-carbazol-3-yl]benzenecarboximidamide;methanamine.
What is the SMILES notation for 4-chloro-N'-[6-chloro-1-[2-(methyliminomethylamino)ethyl]-9H-carbazol-3-yl]benzenecarboximidamide;methanamine?
The canonical SMILES for 4-chloro-N'-[6-chloro-1-[2-(methyliminomethylamino)ethyl]-9H-carbazol-3-yl]benzenecarboximidamide;methanamine is C/N=C/NCCc1cc(/N=C(\N)c2ccc(Cl)cc2)cc2c1[nH]c1ccc(Cl)cc12.CN.
What is the InChIKey of 4-chloro-N'-[6-chloro-1-[2-(methyliminomethylamino)ethyl]-9H-carbazol-3-yl]benzenecarboximidamide;methanamine?
The InChIKey is XGKAQUXGCYSIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N5.CH5N/c1-27-13-28-9-8-15-10-18(29-23(26)14-2-4-16(24)5-3-14)12-20-19-11-17(25)6-7-21(19)30-22(15)20;1-2/h2-7,10-13,30H,8-9H2,1H3,(H2,26,29)(H,27,28);2H2,1H3.
What are the key properties of 4-chloro-N'-[6-chloro-1-[2-(methyliminomethylamino)ethyl]-9H-carbazol-3-yl]benzenecarboximidamide;methanamine?
4-chloro-N'-[6-chloro-1-[2-(methyliminomethylamino)ethyl]-9H-carbazol-3-yl]benzenecarboximidamide;methanamine has a molecular weight of 469.42 g/mol, XLogP of 5.03, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-[6-chloro-1-[2-(methyliminomethylamino)ethyl]-9H-carbazol-3-yl]benzenecarboximidamide;methanamine is sourced from PubChem (CID 171793505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).