Azane;bis(diiodovanadium);2-[8-[4-[dimethylamino-[[4-[dimethylamino-[[4-[(4,6-dimethylmorpholin-2-yl)methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]piperazin-1-yl]-4-(methylamino)-5,8-dioxooctyl]guanidine;2-hydroxyethyl 4-[[4-[[4-[[4-[2-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]acetyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate;methane
C81H171I4N25O25P6V2 — CID 159917041
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACazane;bis(diiodovanadium);2-[8-[4-[dimethylamino-[[4-[dimethylamino-[[4-[(4,6-dimethylmorpholin-2-yl)methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]piperazin-1-yl]-4-(methylamino)-5,8-dioxooctyl]guanidine;2-hydroxyethyl 4-[[4-[[4-[[4-[2-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]acetyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate;methane
SMILESC.CCC(CCCN=C(N)N)C(=O)NCC(=O)N1CC(C)OC(COP(=O)(CNC)N2CC(C)OC(COP(=O)(N(C)C)N3CC(C)OC(COP(=O)(N(C)C)N4CCN(C(=O)OCCO)CC4)C3)C2)C1.CNCP(=O)(OCC1CN(C)CC(C)O1)N1CC(C)OC(COP(=O)(N(C)C)N2CC(C)OC(COP(=O)(N(C)C)N3CCN(C(=O)CCC(=O)C(CCCN=C(N)N)NC)CC3)C2)C1.I[V]I.I[V]I.N
InChIInChI=1S/C41H83N12O14P3.C39H81N12O11P3.CH4.4HI.H3N.2V/c1-10-34(12-11-13-45-40(42)43)39(56)46-20-38(55)50-21-31(2)65-35(24-50)27-62-68(58,30-44-5)52-22-32(3)66-36(25-52)28-64-70(60,48(8)9)53-23-33(4)67-37(26-53)29-63-69(59,47(6)7)51-16-14-49(15-17-51)41(57)61-19-18-54;1-30-20-47(10)23-33(60-30)26-57-63(54,29-42-4)50-21-31(2)61-34(24-50)27-59-65(56,46(8)9)51-22-32(3)62-35(25-51)28-58-64(55,45(6)7)49-18-16-48(17-19-49)38(53)14-13-37(52)36(43-5)12-11-15-44-39(40)41;;;;;;;;/h31-37,44,54H,10-30H2,1-9H3,(H,46,56)(H4,42,43,45);30-36,42-43H,11-29H2,1-10H3,(H4,40,41,44);1H4;4*1H;1H3;;/q;;;;;;;;2*+2/p-4
InChIKeyXBVOYMYZMVDKQD-UHFFFAOYSA-J
MW2690.76 g/mol
LogP5.60
Rot. Bonds51
About Azane;bis(diiodovanadium);2-[8-[4-[dimethylamino-[[4-[dimethylamino-[[4-[(4,6-dimethylmorpholin-2-yl)methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]piperazin-1-yl]-4-(methylamino)-5,8-dioxooctyl]guanidine;2-hydroxyethyl 4-[[4-[[4-[[4-[2-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]acetyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate;methane
Azane;bis(diiodovanadium);2-[8-[4-[dimethylamino-[[4-[dimethylamino-[[4-[(4,6-dimethylmorpholin-2-yl)methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]piperazin-1-yl]-4-(methylamino)-5,8-dioxooctyl]guanidine;2-hydroxyethyl 4-[[4-[[4-[[4-[2-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]acetyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate;methane (PubChem CID 159917041) has the molecular formula C81H171I4N25O25P6V2 and a molecular weight of 2690.76 g/mol. Its IUPAC name is azane;bis(diiodovanadium);2-[8-[4-[dimethylamino-[[4-[dimethylamino-[[4-[(4,6-dimethylmorpholin-2-yl)methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]piperazin-1-yl]-4-(methylamino)-5,8-dioxooctyl]guanidine;2-hydroxyethyl 4-[[4-[[4-[[4-[2-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]acetyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate;methane.
Molecular Properties
| Compound Name | Azane;bis(diiodovanadium);2-[8-[4-[dimethylamino-[[4-[dimethylamino-[[4-[(4,6-dimethylmorpholin-2-yl)methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]piperazin-1-yl]-4-(methylamino)-5,8-dioxooctyl]guanidine;2-hydroxyethyl 4-[[4-[[4-[[4-[2-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]acetyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate;methane |
|---|---|
| PubChem CID | 159917041 |
| Molecular Formula | C81H171I4N25O25P6V2 |
| Molecular Weight | 2690.76 g/mol |
| Exact Mass | 2689.64 |
| IUPAC Name | azane;bis(diiodovanadium);2-[8-[4-[dimethylamino-[[4-[dimethylamino-[[4-[(4,6-dimethylmorpholin-2-yl)methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]piperazin-1-yl]-4-(methylamino)-5,8-dioxooctyl]guanidine;2-hydroxyethyl 4-[[4-[[4-[[4-[2-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]acetyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate;methane |
| SMILES | C.CCC(CCCN=C(N)N)C(=O)NCC(=O)N1CC(C)OC(COP(=O)(CNC)N2CC(C)OC(COP(=O)(N(C)C)N3CC(C)OC(COP(=O)(N(C)C)N4CCN(C(=O)OCCO)CC4)C3)C2)C1.CNCP(=O)(OCC1CN(C)CC(C)O1)N1CC(C)OC(COP(=O)(N(C)C)N2CC(C)OC(COP(=O)(N(C)C)N3CCN(C(=O)CCC(=O)C(CCCN=C(N)N)NC)CC3)C2)C1.I[V]I.I[V]I.N |
| InChI | InChI=1S/C41H83N12O14P3.C39H81N12O11P3.CH4.4HI.H3N.2V/c1-10-34(12-11-13-45-40(42)43)39(56)46-20-38(55)50-21-31(2)65-35(24-50)27-62-68(58,30-44-5)52-22-32(3)66-36(25-52)28-64-70(60,48(8)9)53-23-33(4)67-37(26-53)29-63-69(59,47(6)7)51-16-14-49(15-17-51)41(57)61-19-18-54;1-30-20-47(10)23-33(60-30)26-57-63(54,29-42-4)50-21-31(2)61-34(24-50)27-59-65(56,46(8)9)51-22-32(3)62-35(25-51)28-58-64(55,45(6)7)49-18-16-48(17-19-49)38(53)14-13-37(52)36(43-5)12-11-15-44-39(40)41;;;;;;;;/h31-37,44,54H,10-30H2,1-9H3,(H,46,56)(H4,42,43,45);30-36,42-43H,11-29H2,1-10H3,(H4,40,41,44);1H4;4*1H;1H3;;/q;;;;;;;;2*+2/p-4 |
| InChIKey | XBVOYMYZMVDKQD-UHFFFAOYSA-J |
| XLogP | 5.60 |
| TPSA | 585.27 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 51 |
| Heavy Atoms | 143 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2690.76 |
| LogP ≤ 5 | 5.60 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 32 |
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Azane;bis(diiodovanadium);2-[8-[4-[dimethylamino-[[4-[dimethylamino-[[4-[(4,6-dimethylmorpholin-2-yl)methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]piperazin-1-yl]-4-(methylamino)-5,8-dioxooctyl]guanidine;2-hydroxyethyl 4-[[4-[[4-[[4-[2-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]acetyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate;methane?
The IUPAC name of Azane;bis(diiodovanadium);2-[8-[4-[dimethylamino-[[4-[dimethylamino-[[4-[(4,6-dimethylmorpholin-2-yl)methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]piperazin-1-yl]-4-(methylamino)-5,8-dioxooctyl]guanidine;2-hydroxyethyl 4-[[4-[[4-[[4-[2-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]acetyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate;methane (CID 159917041) is azane;bis(diiodovanadium);2-[8-[4-[dimethylamino-[[4-[dimethylamino-[[4-[(4,6-dimethylmorpholin-2-yl)methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]piperazin-1-yl]-4-(methylamino)-5,8-dioxooctyl]guanidine;2-hydroxyethyl 4-[[4-[[4-[[4-[2-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]acetyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate;methane.
What is the SMILES notation for Azane;bis(diiodovanadium);2-[8-[4-[dimethylamino-[[4-[dimethylamino-[[4-[(4,6-dimethylmorpholin-2-yl)methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]piperazin-1-yl]-4-(methylamino)-5,8-dioxooctyl]guanidine;2-hydroxyethyl 4-[[4-[[4-[[4-[2-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]acetyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate;methane?
The canonical SMILES for Azane;bis(diiodovanadium);2-[8-[4-[dimethylamino-[[4-[dimethylamino-[[4-[(4,6-dimethylmorpholin-2-yl)methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]piperazin-1-yl]-4-(methylamino)-5,8-dioxooctyl]guanidine;2-hydroxyethyl 4-[[4-[[4-[[4-[2-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]acetyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate;methane is C.CCC(CCCN=C(N)N)C(=O)NCC(=O)N1CC(C)OC(COP(=O)(CNC)N2CC(C)OC(COP(=O)(N(C)C)N3CC(C)OC(COP(=O)(N(C)C)N4CCN(C(=O)OCCO)CC4)C3)C2)C1.CNCP(=O)(OCC1CN(C)CC(C)O1)N1CC(C)OC(COP(=O)(N(C)C)N2CC(C)OC(COP(=O)(N(C)C)N3CCN(C(=O)CCC(=O)C(CCCN=C(N)N)NC)CC3)C2)C1.I[V]I.I[V]I.N.
What is the InChIKey of Azane;bis(diiodovanadium);2-[8-[4-[dimethylamino-[[4-[dimethylamino-[[4-[(4,6-dimethylmorpholin-2-yl)methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]piperazin-1-yl]-4-(methylamino)-5,8-dioxooctyl]guanidine;2-hydroxyethyl 4-[[4-[[4-[[4-[2-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]acetyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate;methane?
The InChIKey is XBVOYMYZMVDKQD-UHFFFAOYSA-J. The full InChI is InChI=1S/C41H83N12O14P3.C39H81N12O11P3.CH4.4HI.H3N.2V/c1-10-34(12-11-13-45-40(42)43)39(56)46-20-38(55)50-21-31(2)65-35(24-50)27-62-68(58,30-44-5)52-22-32(3)66-36(25-52)28-64-70(60,48(8)9)53-23-33(4)67-37(26-53)29-63-69(59,47(6)7)51-16-14-49(15-17-51)41(57)61-19-18-54;1-30-20-47(10)23-33(60-30)26-57-63(54,29-42-4)50-21-31(2)61-34(24-50)27-59-65(56,46(8)9)51-22-32(3)62-35(25-51)28-58-64(55,45(6)7)49-18-16-48(17-19-49)38(53)14-13-37(52)36(43-5)12-11-15-44-39(40)41;;;;;;;;/h31-37,44,54H,10-30H2,1-9H3,(H,46,56)(H4,42,43,45);30-36,42-43H,11-29H2,1-10H3,(H4,40,41,44);1H4;4*1H;1H3;;/q;;;;;;;;2*+2/p-4.
What are the key properties of Azane;bis(diiodovanadium);2-[8-[4-[dimethylamino-[[4-[dimethylamino-[[4-[(4,6-dimethylmorpholin-2-yl)methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]piperazin-1-yl]-4-(methylamino)-5,8-dioxooctyl]guanidine;2-hydroxyethyl 4-[[4-[[4-[[4-[2-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]acetyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate;methane?
Azane;bis(diiodovanadium);2-[8-[4-[dimethylamino-[[4-[dimethylamino-[[4-[(4,6-dimethylmorpholin-2-yl)methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]piperazin-1-yl]-4-(methylamino)-5,8-dioxooctyl]guanidine;2-hydroxyethyl 4-[[4-[[4-[[4-[2-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]acetyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate;methane has a molecular weight of 2690.76 g/mol, XLogP of 5.60, 51 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for Azane;bis(diiodovanadium);2-[8-[4-[dimethylamino-[[4-[dimethylamino-[[4-[(4,6-dimethylmorpholin-2-yl)methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]piperazin-1-yl]-4-(methylamino)-5,8-dioxooctyl]guanidine;2-hydroxyethyl 4-[[4-[[4-[[4-[2-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]acetyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate;methane is sourced from PubChem (CID 159917041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159917041 — identifiers, structure, computed properties (public domain)
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