2-[4-[2-[dimethyl-[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl-dimethyl-[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium

C36H66N2O8+2 — CID 99844863

IUPAC2-[4-[2-[dimethyl-[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl-dimethyl-[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)CC(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C36H66N2O8/c1-25(2)29-13-11-27(5)21-31(29)45-35(41)23-37(7,8)17-19-43-33(39)15-16-34(40)44-20-18-38(9,10)24-36(42)46-32-22-28(6)12-14-30(32)26(3)4/h25-32H,11-24H2,1-10H3/q+2/t27-,28+,29-,30-,31+,32-/m1/s1
InChIKeyWBLYOGDYJGCHGA-IDPSDNDTSA-N
MW654.93 g/mol
LogP5.01
Rot. Bonds17

About 2-[4-[2-[dimethyl-[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl-dimethyl-[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium

2-[4-[2-[dimethyl-[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl-dimethyl-[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium (PubChem CID 99844863) has the molecular formula C36H66N2O8+2 and a molecular weight of 654.93 g/mol. Its IUPAC name is 2-[4-[2-[dimethyl-[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl-dimethyl-[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium.

Molecular Properties

Compound Name2-[4-[2-[dimethyl-[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl-dimethyl-[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium
PubChem CID99844863
Molecular FormulaC36H66N2O8+2
Molecular Weight654.93 g/mol
Exact Mass654.48
IUPAC Name2-[4-[2-[dimethyl-[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl-dimethyl-[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)CC(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C36H66N2O8/c1-25(2)29-13-11-27(5)21-31(29)45-35(41)23-37(7,8)17-19-43-33(39)15-16-34(40)44-20-18-38(9,10)24-36(42)46-32-22-28(6)12-14-30(32)26(3)4/h25-32H,11-24H2,1-10H3/q+2/t27-,28+,29-,30-,31+,32-/m1/s1
InChIKeyWBLYOGDYJGCHGA-IDPSDNDTSA-N
XLogP5.01
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.93
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[4-[2-[dimethyl-[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl-dimethyl-[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

butyl-dimethyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl]azanium
CID 22435804
2-(dimethylamino)ethyl-dimethyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl]azanium
CID 58592313
trimethyl-[2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium
CID 45048327
1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919
1-O-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 124925356
trimethyl-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium;hydrochloride
CID 11403605
dimethyl-[2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-[2-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
CID 124767087
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxyacetate
CID 39870900
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-(dimethylamino)-4-oxobutanoate
CID 71049629
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-(dimethylamino)-4-oxobutanoate
CID 86341950
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoate
CID 18676664

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[dimethyl-[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl-dimethyl-[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium?
The IUPAC name of 2-[4-[2-[dimethyl-[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl-dimethyl-[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium (CID 99844863) is 2-[4-[2-[dimethyl-[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl-dimethyl-[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium.
What is the SMILES notation for 2-[4-[2-[dimethyl-[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl-dimethyl-[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium?
The canonical SMILES for 2-[4-[2-[dimethyl-[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl-dimethyl-[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium is CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)CC(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C.
What is the InChIKey of 2-[4-[2-[dimethyl-[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl-dimethyl-[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium?
The InChIKey is WBLYOGDYJGCHGA-IDPSDNDTSA-N. The full InChI is InChI=1S/C36H66N2O8/c1-25(2)29-13-11-27(5)21-31(29)45-35(41)23-37(7,8)17-19-43-33(39)15-16-34(40)44-20-18-38(9,10)24-36(42)46-32-22-28(6)12-14-30(32)26(3)4/h25-32H,11-24H2,1-10H3/q+2/t27-,28+,29-,30-,31+,32-/m1/s1.
What are the key properties of 2-[4-[2-[dimethyl-[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl-dimethyl-[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium?
2-[4-[2-[dimethyl-[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl-dimethyl-[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium has a molecular weight of 654.93 g/mol, XLogP of 5.01, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[dimethyl-[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl-dimethyl-[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium is sourced from PubChem (CID 99844863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).