About [bis[di(propan-2-yl)amino]methyl-[[bis[di(propan-2-yl)amino]methyl-[[bis[di(propan-2-yl)amino]methylamino]methyl]amino]methyl]amino]methanol
[bis[di(propan-2-yl)amino]methyl-[[bis[di(propan-2-yl)amino]methyl-[[bis[di(propan-2-yl)amino]methylamino]methyl]amino]methyl]amino]methanol (PubChem CID 148738460) has the molecular formula C42H95N9O
and a molecular weight of 742.28 g/mol. Its IUPAC name is [bis[di(propan-2-yl)amino]methyl-[[bis[di(propan-2-yl)amino]methyl-[[bis[di(propan-2-yl)amino]methylamino]methyl]amino]methyl]amino]methanol.
Molecular Properties
| Compound Name | [bis[di(propan-2-yl)amino]methyl-[[bis[di(propan-2-yl)amino]methyl-[[bis[di(propan-2-yl)amino]methylamino]methyl]amino]methyl]amino]methanol |
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| PubChem CID | 148738460 |
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| Molecular Formula | C42H95N9O |
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| Molecular Weight | 742.28 g/mol |
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| Exact Mass | 741.77 |
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| IUPAC Name | [bis[di(propan-2-yl)amino]methyl-[[bis[di(propan-2-yl)amino]methyl-[[bis[di(propan-2-yl)amino]methylamino]methyl]amino]methyl]amino]methanol |
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| SMILES | CC(C)N(C(C)C)C(NCN(CN(CO)C(N(C(C)C)C(C)C)N(C(C)C)C(C)C)C(N(C(C)C)C(C)C)N(C(C)C)C(C)C)N(C(C)C)C(C)C |
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| InChI | InChI=1S/C42H95N9O/c1-28(2)46(29(3)4)40(47(30(5)6)31(7)8)43-25-44(41(48(32(9)10)33(11)12)49(34(13)14)35(15)16)26-45(27-52)42(50(36(17)18)37(19)20)51(38(21)22)39(23)24/h28-43,52H,25-27H2,1-24H3 |
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| InChIKey | OCJHYGSBSUBNDV-UHFFFAOYSA-N |
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| XLogP | 7.61 |
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| TPSA | 58.18 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 26 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 742.28 |
| LogP ≤ 5 | 7.61 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Analyze [bis[di(propan-2-yl)amino]methyl-[[bis[di(propan-2-yl)amino]methyl-[[bis[di(propan-2-yl)amino]methylamino]methyl]amino]methyl]amino]methanol with MolForge
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Frequently Asked Questions
What is the IUPAC name of [bis[di(propan-2-yl)amino]methyl-[[bis[di(propan-2-yl)amino]methyl-[[bis[di(propan-2-yl)amino]methylamino]methyl]amino]methyl]amino]methanol?
The IUPAC name of [bis[di(propan-2-yl)amino]methyl-[[bis[di(propan-2-yl)amino]methyl-[[bis[di(propan-2-yl)amino]methylamino]methyl]amino]methyl]amino]methanol (CID 148738460) is [bis[di(propan-2-yl)amino]methyl-[[bis[di(propan-2-yl)amino]methyl-[[bis[di(propan-2-yl)amino]methylamino]methyl]amino]methyl]amino]methanol.
What is the SMILES notation for [bis[di(propan-2-yl)amino]methyl-[[bis[di(propan-2-yl)amino]methyl-[[bis[di(propan-2-yl)amino]methylamino]methyl]amino]methyl]amino]methanol?
The canonical SMILES for [bis[di(propan-2-yl)amino]methyl-[[bis[di(propan-2-yl)amino]methyl-[[bis[di(propan-2-yl)amino]methylamino]methyl]amino]methyl]amino]methanol is CC(C)N(C(C)C)C(NCN(CN(CO)C(N(C(C)C)C(C)C)N(C(C)C)C(C)C)C(N(C(C)C)C(C)C)N(C(C)C)C(C)C)N(C(C)C)C(C)C.
What is the InChIKey of [bis[di(propan-2-yl)amino]methyl-[[bis[di(propan-2-yl)amino]methyl-[[bis[di(propan-2-yl)amino]methylamino]methyl]amino]methyl]amino]methanol?
The InChIKey is OCJHYGSBSUBNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H95N9O/c1-28(2)46(29(3)4)40(47(30(5)6)31(7)8)43-25-44(41(48(32(9)10)33(11)12)49(34(13)14)35(15)16)26-45(27-52)42(50(36(17)18)37(19)20)51(38(21)22)39(23)24/h28-43,52H,25-27H2,1-24H3.
What are the key properties of [bis[di(propan-2-yl)amino]methyl-[[bis[di(propan-2-yl)amino]methyl-[[bis[di(propan-2-yl)amino]methylamino]methyl]amino]methyl]amino]methanol?
[bis[di(propan-2-yl)amino]methyl-[[bis[di(propan-2-yl)amino]methyl-[[bis[di(propan-2-yl)amino]methylamino]methyl]amino]methyl]amino]methanol has a molecular weight of 742.28 g/mol, XLogP of 7.61, 26 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [bis[di(propan-2-yl)amino]methyl-[[bis[di(propan-2-yl)amino]methyl-[[bis[di(propan-2-yl)amino]methylamino]methyl]amino]methyl]amino]methanol is sourced from PubChem (CID 148738460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).