(4S,5S)-1,3-bis[bis(2,5-dimethylphenyl)methyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium

C49H51N2+ — CID 51357723

IUPAC(4S,5S)-1,3-bis[bis(2,5-dimethylphenyl)methyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium
SMILESCc1ccc(C)c(C(c2cc(C)ccc2C)N2C=[N+](C(c3cc(C)ccc3C)c3cc(C)ccc3C)[C@@H](c3ccccc3)[C@@H]2c2ccccc2)c1
InChIInChI=1S/C49H51N2/c1-32-19-23-36(5)42(27-32)48(43-28-33(2)20-24-37(43)6)50-31-51(47(41-17-13-10-14-18-41)46(50)40-15-11-9-12-16-40)49(44-29-34(3)21-25-38(44)7)45-30-35(4)22-26-39(45)8/h9-31,46-49H,1-8H3/q+1/t46-,47-/m0/s1
InChIKeyAWBGUUQCKZYHRW-MVRBIKRMSA-N
MW667.96 g/mol
LogP11.87
Rot. Bonds8

About (4S,5S)-1,3-bis[bis(2,5-dimethylphenyl)methyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium

(4S,5S)-1,3-bis[bis(2,5-dimethylphenyl)methyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium (PubChem CID 51357723) has the molecular formula C49H51N2+ and a molecular weight of 667.96 g/mol. Its IUPAC name is (4S,5S)-1,3-bis[bis(2,5-dimethylphenyl)methyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium.

Molecular Properties

Compound Name(4S,5S)-1,3-bis[bis(2,5-dimethylphenyl)methyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium
PubChem CID51357723
Molecular FormulaC49H51N2+
Molecular Weight667.96 g/mol
Exact Mass667.40
IUPAC Name(4S,5S)-1,3-bis[bis(2,5-dimethylphenyl)methyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium
SMILESCc1ccc(C)c(C(c2cc(C)ccc2C)N2C=[N+](C(c3cc(C)ccc3C)c3cc(C)ccc3C)[C@@H](c3ccccc3)[C@@H]2c2ccccc2)c1
InChIInChI=1S/C49H51N2/c1-32-19-23-36(5)42(27-32)48(43-28-33(2)20-24-37(43)6)50-31-51(47(41-17-13-10-14-18-41)46(50)40-15-11-9-12-16-40)49(44-29-34(3)21-25-38(44)7)45-30-35(4)22-26-39(45)8/h9-31,46-49H,1-8H3/q+1/t46-,47-/m0/s1
InChIKeyAWBGUUQCKZYHRW-MVRBIKRMSA-N
XLogP11.87
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.96
LogP ≤ 511.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S)-1,3-bis[bis(2,3-dimethylphenyl)methyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium
CID 51357445
(4R,5S)-1,3-bis(2-methylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-ium
CID 122220378
(4S,5S)-1,3-bis(2-methylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-ium
CID 134919504
(4R,5R)-1,3-bis[bis(2-methylphenyl)methyl]-4,5-diphenylimidazolidine
CID 134839594
2-[(2,5-dimethylphenyl)-phenylmethyl]pyrazol-3-amine
CID 16784817
(4S,5S)-4,5-diphenyl-1-(3-phenylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-3-ium
CID 164665493
3-(2,4-dimethylphenyl)-2-phenyl-1,2-dihydroimidazole
CID 144591051
1-(2,5-dimethylphenyl)ethyl-triphenylphosphanium bromide
CID 87629552
2-(2-chloro-1-phenylethyl)-1,4-dimethylbenzene
CID 66436960
1-[(2,5-dimethylphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 4009296
(4R,5R)-4,5-diphenyl-1-(2-phenylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-3-ium tetrafluoroborate
CID 171371417
1-(2,5-dimethylphenyl)-2-ethyl-2-phenylbutan-1-amine
CID 63417945

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-1,3-bis[bis(2,5-dimethylphenyl)methyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium?
The IUPAC name of (4S,5S)-1,3-bis[bis(2,5-dimethylphenyl)methyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium (CID 51357723) is (4S,5S)-1,3-bis[bis(2,5-dimethylphenyl)methyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium.
What is the SMILES notation for (4S,5S)-1,3-bis[bis(2,5-dimethylphenyl)methyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium?
The canonical SMILES for (4S,5S)-1,3-bis[bis(2,5-dimethylphenyl)methyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium is Cc1ccc(C)c(C(c2cc(C)ccc2C)N2C=[N+](C(c3cc(C)ccc3C)c3cc(C)ccc3C)[C@@H](c3ccccc3)[C@@H]2c2ccccc2)c1.
What is the InChIKey of (4S,5S)-1,3-bis[bis(2,5-dimethylphenyl)methyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium?
The InChIKey is AWBGUUQCKZYHRW-MVRBIKRMSA-N. The full InChI is InChI=1S/C49H51N2/c1-32-19-23-36(5)42(27-32)48(43-28-33(2)20-24-37(43)6)50-31-51(47(41-17-13-10-14-18-41)46(50)40-15-11-9-12-16-40)49(44-29-34(3)21-25-38(44)7)45-30-35(4)22-26-39(45)8/h9-31,46-49H,1-8H3/q+1/t46-,47-/m0/s1.
What are the key properties of (4S,5S)-1,3-bis[bis(2,5-dimethylphenyl)methyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium?
(4S,5S)-1,3-bis[bis(2,5-dimethylphenyl)methyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium has a molecular weight of 667.96 g/mol, XLogP of 11.87, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-1,3-bis[bis(2,5-dimethylphenyl)methyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium is sourced from PubChem (CID 51357723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).