gold(3+);bis(1-methyl-3-[4-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]-2H-imidazol-2-ide)

C48H78AuN4O8+ — CID 164831406

IUPACgold(3+);bis(1-methyl-3-[4-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]-2H-imidazol-2-ide)
SMILESC[C@H]1[C@@H](OCCCCN2C=CN(C)[CH-]2)O[C@@H]2CC3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.C[C@H]1[C@@H](OCCCCN2C=CN(C)[CH-]2)O[C@@H]2CC3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.[Au+3]
InChIInChI=1S/2C24H39N2O4.Au/c2*1-17-7-8-20-18(2)22(27-14-6-5-11-26-13-12-25(4)16-26)28-21-15-23(3)10-9-19(17)24(20,21)30-29-23;/h2*12-13,16-22H,5-11,14-15H2,1-4H3;/q2*-1;+3/t2*17-,18-,19+,20+,21-,22+,23?,24-;/m11./s1
InChIKeyVGFSLJADZNYMAN-YKIYKWEGSA-N
MW1036.14 g/mol
LogP8.57
Rot. Bonds12

About gold(3+);bis(1-methyl-3-[4-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]-2H-imidazol-2-ide)

gold(3+);bis(1-methyl-3-[4-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]-2H-imidazol-2-ide) (PubChem CID 164831406) has the molecular formula C48H78AuN4O8+ and a molecular weight of 1036.14 g/mol. Its IUPAC name is gold(3+);bis(1-methyl-3-[4-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]-2H-imidazol-2-ide).

Molecular Properties

Compound Namegold(3+);bis(1-methyl-3-[4-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]-2H-imidazol-2-ide)
PubChem CID164831406
Molecular FormulaC48H78AuN4O8+
Molecular Weight1036.14 g/mol
Exact Mass1035.55
IUPAC Namegold(3+);bis(1-methyl-3-[4-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]-2H-imidazol-2-ide)
SMILESC[C@H]1[C@@H](OCCCCN2C=CN(C)[CH-]2)O[C@@H]2CC3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.C[C@H]1[C@@H](OCCCCN2C=CN(C)[CH-]2)O[C@@H]2CC3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.[Au+3]
InChIInChI=1S/2C24H39N2O4.Au/c2*1-17-7-8-20-18(2)22(27-14-6-5-11-26-13-12-25(4)16-26)28-21-15-23(3)10-9-19(17)24(20,21)30-29-23;/h2*12-13,16-22H,5-11,14-15H2,1-4H3;/q2*-1;+3/t2*17-,18-,19+,20+,21-,22+,23?,24-;/m11./s1
InChIKeyVGFSLJADZNYMAN-YKIYKWEGSA-N
XLogP8.57
TPSA86.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001036.14
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of gold(3+);bis(1-methyl-3-[4-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]-2H-imidazol-2-ide)?
The IUPAC name of gold(3+);bis(1-methyl-3-[4-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]-2H-imidazol-2-ide) (CID 164831406) is gold(3+);bis(1-methyl-3-[4-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]-2H-imidazol-2-ide).
What is the SMILES notation for gold(3+);bis(1-methyl-3-[4-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]-2H-imidazol-2-ide)?
The canonical SMILES for gold(3+);bis(1-methyl-3-[4-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]-2H-imidazol-2-ide) is C[C@H]1[C@@H](OCCCCN2C=CN(C)[CH-]2)O[C@@H]2CC3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.C[C@H]1[C@@H](OCCCCN2C=CN(C)[CH-]2)O[C@@H]2CC3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.[Au+3].
What is the InChIKey of gold(3+);bis(1-methyl-3-[4-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]-2H-imidazol-2-ide)?
The InChIKey is VGFSLJADZNYMAN-YKIYKWEGSA-N. The full InChI is InChI=1S/2C24H39N2O4.Au/c2*1-17-7-8-20-18(2)22(27-14-6-5-11-26-13-12-25(4)16-26)28-21-15-23(3)10-9-19(17)24(20,21)30-29-23;/h2*12-13,16-22H,5-11,14-15H2,1-4H3;/q2*-1;+3/t2*17-,18-,19+,20+,21-,22+,23?,24-;/m11./s1.
What are the key properties of gold(3+);bis(1-methyl-3-[4-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]-2H-imidazol-2-ide)?
gold(3+);bis(1-methyl-3-[4-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]-2H-imidazol-2-ide) has a molecular weight of 1036.14 g/mol, XLogP of 8.57, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for gold(3+);bis(1-methyl-3-[4-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butyl]-2H-imidazol-2-ide) is sourced from PubChem (CID 164831406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).