N-[2,6-di(propan-2-yl)phenyl]-1-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]ethanimine chloride

C29H40ClN3 — CID 162177024

IUPACN-[2,6-di(propan-2-yl)phenyl]-1-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]ethanimine chloride
SMILESC/C(=N\c1c(C(C)C)cccc1C(C)C)[n+]1ccn(-c2c(C(C)C)cccc2C(C)C)c1.[Cl-]
InChIInChI=1S/C29H40N3.ClH/c1-19(2)24-12-10-13-25(20(3)4)28(24)30-23(9)31-16-17-32(18-31)29-26(21(5)6)14-11-15-27(29)22(7)8;/h10-22H,1-9H3;1H/q+1;/p-1/b30-23+;
InChIKeyXGDXGTLAXOLALL-LMRTZVMQSA-M
MW466.11 g/mol
LogP4.86
Rot. Bonds6

About N-[2,6-di(propan-2-yl)phenyl]-1-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]ethanimine chloride

N-[2,6-di(propan-2-yl)phenyl]-1-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]ethanimine chloride (PubChem CID 162177024) has the molecular formula C29H40ClN3 and a molecular weight of 466.11 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-1-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]ethanimine chloride.

Molecular Properties

Compound NameN-[2,6-di(propan-2-yl)phenyl]-1-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]ethanimine chloride
PubChem CID162177024
Molecular FormulaC29H40ClN3
Molecular Weight466.11 g/mol
Exact Mass465.29
IUPAC NameN-[2,6-di(propan-2-yl)phenyl]-1-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]ethanimine chloride
SMILESC/C(=N\c1c(C(C)C)cccc1C(C)C)[n+]1ccn(-c2c(C(C)C)cccc2C(C)C)c1.[Cl-]
InChIInChI=1S/C29H40N3.ClH/c1-19(2)24-12-10-13-25(20(3)4)28(24)30-23(9)31-16-17-32(18-31)29-26(21(5)6)14-11-15-27(29)22(7)8;/h10-22H,1-9H3;1H/q+1;/p-1/b30-23+;
InChIKeyXGDXGTLAXOLALL-LMRTZVMQSA-M
XLogP4.86
TPSA21.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.11
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[2,6-di(propan-2-yl)phenyl]ethanimidoyl bromide
CID 132938731
bis(1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium);chlorocopper;dichlorocopper(1-);chloride
CID 159813337
1-cyclohexyl-3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium
CID 89438571
2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;carbanide;nickel monohydride
CID 59870067
dibromonickel;N-[2,6-di(propan-2-yl)phenyl]-3-(8-methyl-5-propan-2-yl-7-azoniabicyclo[4.2.0]octa-1(6),2,4-trien-7-ylidene)butan-2-imine
CID 22955368
2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]ethanesulfonate
CID 102161056
1-[2,6-di(propan-2-yl)phenyl]-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)imidazol-3-ium
CID 122382514
bis(2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine);(Z)-but-2-ene-2,3-diolate;nickel
CID 139170937
bis(dibromopalladium);3-N-[2,6-di(propan-2-yl)phenyl]-2-N-[4-[3-[2,6-di(propan-2-yl)phenyl]iminobutan-2-ylideneamino]-2,3,5,6-tetramethylphenyl]butane-2,3-diimine
CID 20750698
1-[2,6-di(propan-2-yl)phenyl]-3-[1-[2,6-di(propan-2-yl)phenyl]-1-(1H-imidazol-3-ium-3-yl)butyl]imidazol-3-ium dichloride
CID 141257291
[2,6-di(propan-2-yl)phenyl]-[3-[2,6-di(propan-2-yl)phenyl]iminobut-1-en-2-yl]azanide
CID 23523221
1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;chloro-tris(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139182680

Frequently Asked Questions

What is the IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-1-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]ethanimine chloride?
The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-1-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]ethanimine chloride (CID 162177024) is N-[2,6-di(propan-2-yl)phenyl]-1-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]ethanimine chloride.
What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-1-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]ethanimine chloride?
The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-1-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]ethanimine chloride is C/C(=N\c1c(C(C)C)cccc1C(C)C)[n+]1ccn(-c2c(C(C)C)cccc2C(C)C)c1.[Cl-].
What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-1-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]ethanimine chloride?
The InChIKey is XGDXGTLAXOLALL-LMRTZVMQSA-M. The full InChI is InChI=1S/C29H40N3.ClH/c1-19(2)24-12-10-13-25(20(3)4)28(24)30-23(9)31-16-17-32(18-31)29-26(21(5)6)14-11-15-27(29)22(7)8;/h10-22H,1-9H3;1H/q+1;/p-1/b30-23+;.
What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-1-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]ethanimine chloride?
N-[2,6-di(propan-2-yl)phenyl]-1-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]ethanimine chloride has a molecular weight of 466.11 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-di(propan-2-yl)phenyl]-1-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]ethanimine chloride is sourced from PubChem (CID 162177024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).