[(1S,3R)-3-(azaniumylmethyl)-3,5,5-trimethylcyclohexyl]azanium;(2S,3S)-2,3-dibenzoyloxybutanedioate;hydrate

C28H38N2O9 — CID 139090129

IUPAC[(1S,3R)-3-(azaniumylmethyl)-3,5,5-trimethylcyclohexyl]azanium;(2S,3S)-2,3-dibenzoyloxybutanedioate;hydrate
SMILESCC1(C)C[C@H]([NH3+])C[C@](C)(C[NH3+])C1.O.O=C(O[C@H](C(=O)[O-])[C@H](OC(=O)c1ccccc1)C(=O)[O-])c1ccccc1
InChIInChI=1S/C18H14O8.C10H22N2.H2O/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;1-9(2)4-8(12)5-10(3,6-9)7-11;/h1-10,13-14H,(H,19,20)(H,21,22);8H,4-7,11-12H2,1-3H3;1H2/t13-,14-;8-,10-;/m00./s1
InChIKeyQBMZHXYJIQEVHV-JEWUEPFBSA-N
MW546.62 g/mol
LogP-1.83
Rot. Bonds8

About [(1S,3R)-3-(azaniumylmethyl)-3,5,5-trimethylcyclohexyl]azanium;(2S,3S)-2,3-dibenzoyloxybutanedioate;hydrate

[(1S,3R)-3-(azaniumylmethyl)-3,5,5-trimethylcyclohexyl]azanium;(2S,3S)-2,3-dibenzoyloxybutanedioate;hydrate (PubChem CID 139090129) has the molecular formula C28H38N2O9 and a molecular weight of 546.62 g/mol. Its IUPAC name is [(1S,3R)-3-(azaniumylmethyl)-3,5,5-trimethylcyclohexyl]azanium;(2S,3S)-2,3-dibenzoyloxybutanedioate;hydrate.

Molecular Properties

Compound Name[(1S,3R)-3-(azaniumylmethyl)-3,5,5-trimethylcyclohexyl]azanium;(2S,3S)-2,3-dibenzoyloxybutanedioate;hydrate
PubChem CID139090129
Molecular FormulaC28H38N2O9
Molecular Weight546.62 g/mol
Exact Mass546.26
IUPAC Name[(1S,3R)-3-(azaniumylmethyl)-3,5,5-trimethylcyclohexyl]azanium;(2S,3S)-2,3-dibenzoyloxybutanedioate;hydrate
SMILESCC1(C)C[C@H]([NH3+])C[C@](C)(C[NH3+])C1.O.O=C(O[C@H](C(=O)[O-])[C@H](OC(=O)c1ccccc1)C(=O)[O-])c1ccccc1
InChIInChI=1S/C18H14O8.C10H22N2.H2O/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;1-9(2)4-8(12)5-10(3,6-9)7-11;/h1-10,13-14H,(H,19,20)(H,21,22);8H,4-7,11-12H2,1-3H3;1H2/t13-,14-;8-,10-;/m00./s1
InChIKeyQBMZHXYJIQEVHV-JEWUEPFBSA-N
XLogP-1.83
TPSA219.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.62
LogP ≤ 5-1.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-(azaniumylmethyl)-3,5,5-trimethylcyclohexyl]azanium;(2S,3S)-2,3-dibenzoyloxybutanedioate;hydrate?
The IUPAC name of [(1S,3R)-3-(azaniumylmethyl)-3,5,5-trimethylcyclohexyl]azanium;(2S,3S)-2,3-dibenzoyloxybutanedioate;hydrate (CID 139090129) is [(1S,3R)-3-(azaniumylmethyl)-3,5,5-trimethylcyclohexyl]azanium;(2S,3S)-2,3-dibenzoyloxybutanedioate;hydrate.
What is the SMILES notation for [(1S,3R)-3-(azaniumylmethyl)-3,5,5-trimethylcyclohexyl]azanium;(2S,3S)-2,3-dibenzoyloxybutanedioate;hydrate?
The canonical SMILES for [(1S,3R)-3-(azaniumylmethyl)-3,5,5-trimethylcyclohexyl]azanium;(2S,3S)-2,3-dibenzoyloxybutanedioate;hydrate is CC1(C)C[C@H]([NH3+])C[C@](C)(C[NH3+])C1.O.O=C(O[C@H](C(=O)[O-])[C@H](OC(=O)c1ccccc1)C(=O)[O-])c1ccccc1.
What is the InChIKey of [(1S,3R)-3-(azaniumylmethyl)-3,5,5-trimethylcyclohexyl]azanium;(2S,3S)-2,3-dibenzoyloxybutanedioate;hydrate?
The InChIKey is QBMZHXYJIQEVHV-JEWUEPFBSA-N. The full InChI is InChI=1S/C18H14O8.C10H22N2.H2O/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;1-9(2)4-8(12)5-10(3,6-9)7-11;/h1-10,13-14H,(H,19,20)(H,21,22);8H,4-7,11-12H2,1-3H3;1H2/t13-,14-;8-,10-;/m00./s1.
What are the key properties of [(1S,3R)-3-(azaniumylmethyl)-3,5,5-trimethylcyclohexyl]azanium;(2S,3S)-2,3-dibenzoyloxybutanedioate;hydrate?
[(1S,3R)-3-(azaniumylmethyl)-3,5,5-trimethylcyclohexyl]azanium;(2S,3S)-2,3-dibenzoyloxybutanedioate;hydrate has a molecular weight of 546.62 g/mol, XLogP of -1.83, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-(azaniumylmethyl)-3,5,5-trimethylcyclohexyl]azanium;(2S,3S)-2,3-dibenzoyloxybutanedioate;hydrate is sourced from PubChem (CID 139090129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).