(4S,5S)-N-[(4S,5S)-1,3-dimethyl-4,5-diphenyl-4,5-dihydroimidazol-1-ium-2-yl]-1,3-dimethyl-4,5-diphenylimidazolidin-2-imine chloride

C34H36ClN5 — CID 53235783

IUPAC(4S,5S)-N-[(4S,5S)-1,3-dimethyl-4,5-diphenyl-4,5-dihydroimidazol-1-ium-2-yl]-1,3-dimethyl-4,5-diphenylimidazolidin-2-imine chloride
SMILESCN1C(=NC2=[N+](C)[C@@H](c3ccccc3)[C@H](c3ccccc3)N2C)N(C)[C@@H](c2ccccc2)[C@@H]1c1ccccc1.[Cl-]
InChIInChI=1S/C34H36N5.ClH/c1-36-29(25-17-9-5-10-18-25)30(26-19-11-6-12-20-26)37(2)33(36)35-34-38(3)31(27-21-13-7-14-22-27)32(39(34)4)28-23-15-8-16-24-28;/h5-24,29-32H,1-4H3;1H/q+1;/p-1/t29-,30-,31-,32-;/m0./s1
InChIKeyCVYATYGJOLWHQJ-WYDLTDSDSA-M
MW550.15 g/mol
LogP3.13
Rot. Bonds4

About (4S,5S)-N-[(4S,5S)-1,3-dimethyl-4,5-diphenyl-4,5-dihydroimidazol-1-ium-2-yl]-1,3-dimethyl-4,5-diphenylimidazolidin-2-imine chloride

(4S,5S)-N-[(4S,5S)-1,3-dimethyl-4,5-diphenyl-4,5-dihydroimidazol-1-ium-2-yl]-1,3-dimethyl-4,5-diphenylimidazolidin-2-imine chloride (PubChem CID 53235783) has the molecular formula C34H36ClN5 and a molecular weight of 550.15 g/mol. Its IUPAC name is (4S,5S)-N-[(4S,5S)-1,3-dimethyl-4,5-diphenyl-4,5-dihydroimidazol-1-ium-2-yl]-1,3-dimethyl-4,5-diphenylimidazolidin-2-imine chloride.

Molecular Properties

Compound Name(4S,5S)-N-[(4S,5S)-1,3-dimethyl-4,5-diphenyl-4,5-dihydroimidazol-1-ium-2-yl]-1,3-dimethyl-4,5-diphenylimidazolidin-2-imine chloride
PubChem CID53235783
Molecular FormulaC34H36ClN5
Molecular Weight550.15 g/mol
Exact Mass549.27
IUPAC Name(4S,5S)-N-[(4S,5S)-1,3-dimethyl-4,5-diphenyl-4,5-dihydroimidazol-1-ium-2-yl]-1,3-dimethyl-4,5-diphenylimidazolidin-2-imine chloride
SMILESCN1C(=NC2=[N+](C)[C@@H](c3ccccc3)[C@H](c3ccccc3)N2C)N(C)[C@@H](c2ccccc2)[C@@H]1c1ccccc1.[Cl-]
InChIInChI=1S/C34H36N5.ClH/c1-36-29(25-17-9-5-10-18-25)30(26-19-11-6-12-20-26)37(2)33(36)35-34-38(3)31(27-21-13-7-14-22-27)32(39(34)4)28-23-15-8-16-24-28;/h5-24,29-32H,1-4H3;1H/q+1;/p-1/t29-,30-,31-,32-;/m0./s1
InChIKeyCVYATYGJOLWHQJ-WYDLTDSDSA-M
XLogP3.13
TPSA25.09 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.15
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-N-[(4S,5S)-1,3-dimethyl-4,5-diphenyl-4,5-dihydroimidazol-1-ium-2-yl]-1,3-dimethyl-4,5-diphenylimidazolidin-2-imine chloride?
The IUPAC name of (4S,5S)-N-[(4S,5S)-1,3-dimethyl-4,5-diphenyl-4,5-dihydroimidazol-1-ium-2-yl]-1,3-dimethyl-4,5-diphenylimidazolidin-2-imine chloride (CID 53235783) is (4S,5S)-N-[(4S,5S)-1,3-dimethyl-4,5-diphenyl-4,5-dihydroimidazol-1-ium-2-yl]-1,3-dimethyl-4,5-diphenylimidazolidin-2-imine chloride.
What is the SMILES notation for (4S,5S)-N-[(4S,5S)-1,3-dimethyl-4,5-diphenyl-4,5-dihydroimidazol-1-ium-2-yl]-1,3-dimethyl-4,5-diphenylimidazolidin-2-imine chloride?
The canonical SMILES for (4S,5S)-N-[(4S,5S)-1,3-dimethyl-4,5-diphenyl-4,5-dihydroimidazol-1-ium-2-yl]-1,3-dimethyl-4,5-diphenylimidazolidin-2-imine chloride is CN1C(=NC2=[N+](C)[C@@H](c3ccccc3)[C@H](c3ccccc3)N2C)N(C)[C@@H](c2ccccc2)[C@@H]1c1ccccc1.[Cl-].
What is the InChIKey of (4S,5S)-N-[(4S,5S)-1,3-dimethyl-4,5-diphenyl-4,5-dihydroimidazol-1-ium-2-yl]-1,3-dimethyl-4,5-diphenylimidazolidin-2-imine chloride?
The InChIKey is CVYATYGJOLWHQJ-WYDLTDSDSA-M. The full InChI is InChI=1S/C34H36N5.ClH/c1-36-29(25-17-9-5-10-18-25)30(26-19-11-6-12-20-26)37(2)33(36)35-34-38(3)31(27-21-13-7-14-22-27)32(39(34)4)28-23-15-8-16-24-28;/h5-24,29-32H,1-4H3;1H/q+1;/p-1/t29-,30-,31-,32-;/m0./s1.
What are the key properties of (4S,5S)-N-[(4S,5S)-1,3-dimethyl-4,5-diphenyl-4,5-dihydroimidazol-1-ium-2-yl]-1,3-dimethyl-4,5-diphenylimidazolidin-2-imine chloride?
(4S,5S)-N-[(4S,5S)-1,3-dimethyl-4,5-diphenyl-4,5-dihydroimidazol-1-ium-2-yl]-1,3-dimethyl-4,5-diphenylimidazolidin-2-imine chloride has a molecular weight of 550.15 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-N-[(4S,5S)-1,3-dimethyl-4,5-diphenyl-4,5-dihydroimidazol-1-ium-2-yl]-1,3-dimethyl-4,5-diphenylimidazolidin-2-imine chloride is sourced from PubChem (CID 53235783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).