About 1-chloro-3-[4-[4-[4-[[4-[4-[(3-chloro-2-hydroxypropyl)amino]butoxy]butylamino]methoxy]butylamino]butoxy]butylamino]propan-2-ol
1-chloro-3-[4-[4-[4-[[4-[4-[(3-chloro-2-hydroxypropyl)amino]butoxy]butylamino]methoxy]butylamino]butoxy]butylamino]propan-2-ol (PubChem CID 165099126) has the molecular formula C27H58Cl2N4O5
and a molecular weight of 589.69 g/mol. Its IUPAC name is 1-chloro-3-[4-[4-[4-[[4-[4-[(3-chloro-2-hydroxypropyl)amino]butoxy]butylamino]methoxy]butylamino]butoxy]butylamino]propan-2-ol.
Molecular Properties
| Compound Name | 1-chloro-3-[4-[4-[4-[[4-[4-[(3-chloro-2-hydroxypropyl)amino]butoxy]butylamino]methoxy]butylamino]butoxy]butylamino]propan-2-ol |
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| PubChem CID | 165099126 |
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| Molecular Formula | C27H58Cl2N4O5 |
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| Molecular Weight | 589.69 g/mol |
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| Exact Mass | 588.38 |
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| IUPAC Name | 1-chloro-3-[4-[4-[4-[[4-[4-[(3-chloro-2-hydroxypropyl)amino]butoxy]butylamino]methoxy]butylamino]butoxy]butylamino]propan-2-ol |
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| SMILES | OC(CCl)CNCCCCOCCCCNCCCCOCNCCCCOCCCCNCC(O)CCl |
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| InChI | InChI=1S/C27H58Cl2N4O5/c28-21-26(34)23-31-13-3-7-17-36-16-6-1-11-30-12-2-10-20-38-25-33-15-5-9-19-37-18-8-4-14-32-24-27(35)22-29/h26-27,30-35H,1-25H2 |
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| InChIKey | JTJRMXXNKXUDDS-UHFFFAOYSA-N |
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| XLogP | 2.45 |
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| TPSA | 116.27 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 33 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 589.69 |
| LogP ≤ 5 | 2.45 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-chloro-3-[4-[4-[4-[[4-[4-[(3-chloro-2-hydroxypropyl)amino]butoxy]butylamino]methoxy]butylamino]butoxy]butylamino]propan-2-ol?
The IUPAC name of 1-chloro-3-[4-[4-[4-[[4-[4-[(3-chloro-2-hydroxypropyl)amino]butoxy]butylamino]methoxy]butylamino]butoxy]butylamino]propan-2-ol (CID 165099126) is 1-chloro-3-[4-[4-[4-[[4-[4-[(3-chloro-2-hydroxypropyl)amino]butoxy]butylamino]methoxy]butylamino]butoxy]butylamino]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[4-[4-[4-[[4-[4-[(3-chloro-2-hydroxypropyl)amino]butoxy]butylamino]methoxy]butylamino]butoxy]butylamino]propan-2-ol?
The canonical SMILES for 1-chloro-3-[4-[4-[4-[[4-[4-[(3-chloro-2-hydroxypropyl)amino]butoxy]butylamino]methoxy]butylamino]butoxy]butylamino]propan-2-ol is OC(CCl)CNCCCCOCCCCNCCCCOCNCCCCOCCCCNCC(O)CCl.
What is the InChIKey of 1-chloro-3-[4-[4-[4-[[4-[4-[(3-chloro-2-hydroxypropyl)amino]butoxy]butylamino]methoxy]butylamino]butoxy]butylamino]propan-2-ol?
The InChIKey is JTJRMXXNKXUDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H58Cl2N4O5/c28-21-26(34)23-31-13-3-7-17-36-16-6-1-11-30-12-2-10-20-38-25-33-15-5-9-19-37-18-8-4-14-32-24-27(35)22-29/h26-27,30-35H,1-25H2.
What are the key properties of 1-chloro-3-[4-[4-[4-[[4-[4-[(3-chloro-2-hydroxypropyl)amino]butoxy]butylamino]methoxy]butylamino]butoxy]butylamino]propan-2-ol?
1-chloro-3-[4-[4-[4-[[4-[4-[(3-chloro-2-hydroxypropyl)amino]butoxy]butylamino]methoxy]butylamino]butoxy]butylamino]propan-2-ol has a molecular weight of 589.69 g/mol, XLogP of 2.45, 33 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[4-[4-[4-[[4-[4-[(3-chloro-2-hydroxypropyl)amino]butoxy]butylamino]methoxy]butylamino]butoxy]butylamino]propan-2-ol is sourced from PubChem (CID 165099126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).