About CID 154706831
CID 154706831 (PubChem CID 154706831) has the molecular formula C122H128N24O4S8
and a molecular weight of 2251.07 g/mol.
Molecular Properties
| Compound Name | CID 154706831 |
|---|
| PubChem CID | 154706831 |
|---|
| Molecular Formula | C122H128N24O4S8 |
|---|
| Molecular Weight | 2251.07 g/mol |
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| Exact Mass | 2248.83 |
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| IUPAC Name | — |
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| SMILES | CC(C)CCn1c2nc3ccc(cc31)OCCCCCC=CCCCCCOc1ccc3nc(n(CCC(C)C)c3c1)-c1cccc(n1)-c1nc3sc(nc3s1)-c1cc(N(C)C)cc(n1)-c1nc3sc(nc3s1)-c1cccc(n1)-c1nc3ccc(cc3n1CCC(C)C)OCCCCC/C=C\CCCCCOc1ccc3nc(n(CCC(C)C)c3c1)-c1cccc(n1)-c1nc3sc(nc3s1)-c1cc(N(C)C)cc(n1)-c1nc3sc(nc3s1)-c1cccc-2n1 |
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| InChI | InChI=1S/C122H128N24O4S8/c1-73(2)53-57-143-99-69-79-45-49-83(99)129-103(143)87-37-33-41-91(123-87)107-133-115-119(151-107)137-111(155-115)95-65-77(141(9)10)66-96(127-95)112-138-120-116(156-112)134-108(152-120)92-42-34-38-88(124-92)104-131-85-51-47-81(71-101(85)145(104)59-55-75(5)6)149-63-31-27-23-19-15-16-20-24-28-32-64-150-82-48-52-86-102(72-82)146(60-56-76(7)8)106(132-86)90-40-36-44-94(126-90)110-136-118-122(154-110)140-114(158-118)98-68-78(142(11)12)67-97(128-98)113-139-121-117(157-113)135-109(153-121)93-43-35-39-89(125-93)105-130-84-50-46-80(70-100(84)144(105)58-54-74(3)4)148-62-30-26-22-18-14-13-17-21-25-29-61-147-79/h13-16,33-52,65-76H,17-32,53-64H2,1-12H3/b14-13-,16-15? |
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| InChIKey | RBAXDRLVCQMTDO-QMRNBQPMSA-N |
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| XLogP | 32.62 |
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| TPSA | 295.14 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 36 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 158 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2251.07 |
| LogP ≤ 5 | 32.62 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 36 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 154706831?
The IUPAC name of CID 154706831 (CID 154706831) is not available.
What is the SMILES notation for CID 154706831?
The canonical SMILES for CID 154706831 is CC(C)CCn1c2nc3ccc(cc31)OCCCCCC=CCCCCCOc1ccc3nc(n(CCC(C)C)c3c1)-c1cccc(n1)-c1nc3sc(nc3s1)-c1cc(N(C)C)cc(n1)-c1nc3sc(nc3s1)-c1cccc(n1)-c1nc3ccc(cc3n1CCC(C)C)OCCCCC/C=C\CCCCCOc1ccc3nc(n(CCC(C)C)c3c1)-c1cccc(n1)-c1nc3sc(nc3s1)-c1cc(N(C)C)cc(n1)-c1nc3sc(nc3s1)-c1cccc-2n1.
What is the InChIKey of CID 154706831?
The InChIKey is RBAXDRLVCQMTDO-QMRNBQPMSA-N. The full InChI is InChI=1S/C122H128N24O4S8/c1-73(2)53-57-143-99-69-79-45-49-83(99)129-103(143)87-37-33-41-91(123-87)107-133-115-119(151-107)137-111(155-115)95-65-77(141(9)10)66-96(127-95)112-138-120-116(156-112)134-108(152-120)92-42-34-38-88(124-92)104-131-85-51-47-81(71-101(85)145(104)59-55-75(5)6)149-63-31-27-23-19-15-16-20-24-28-32-64-150-82-48-52-86-102(72-82)146(60-56-76(7)8)106(132-86)90-40-36-44-94(126-90)110-136-118-122(154-110)140-114(158-118)98-68-78(142(11)12)67-97(128-98)113-139-121-117(157-113)135-109(153-121)93-43-35-39-89(125-93)105-130-84-50-46-80(70-100(84)144(105)58-54-74(3)4)148-62-30-26-22-18-14-13-17-21-25-29-61-147-79/h13-16,33-52,65-76H,17-32,53-64H2,1-12H3/b14-13-,16-15?.
What are the key properties of CID 154706831?
CID 154706831 has a molecular weight of 2251.07 g/mol, XLogP of 32.62, 14 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154706831 is sourced from PubChem (CID 154706831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).