(4S,5S)-N,1,3-trimethyl-4,5-diphenyl-N-[(1R)-1-phenylethyl]-4,5-dihydroimidazol-1-ium-2-amine chloride

C26H30ClN3 — CID 10669781

IUPAC(4S,5S)-N,1,3-trimethyl-4,5-diphenyl-N-[(1R)-1-phenylethyl]-4,5-dihydroimidazol-1-ium-2-amine chloride
SMILESC[C@H](c1ccccc1)N(C)C1=[N+](C)[C@@H](c2ccccc2)[C@H](c2ccccc2)N1C.[Cl-]
InChIInChI=1S/C26H30N3.ClH/c1-20(21-14-8-5-9-15-21)27(2)26-28(3)24(22-16-10-6-11-17-22)25(29(26)4)23-18-12-7-13-19-23;/h5-20,24-25H,1-4H3;1H/q+1;/p-1/t20-,24+,25+;/m1./s1
InChIKeyREJBMNDNWCROHI-OBKBMVPESA-M
MW420.00 g/mol
LogP2.11
Rot. Bonds4

About (4S,5S)-N,1,3-trimethyl-4,5-diphenyl-N-[(1R)-1-phenylethyl]-4,5-dihydroimidazol-1-ium-2-amine chloride

(4S,5S)-N,1,3-trimethyl-4,5-diphenyl-N-[(1R)-1-phenylethyl]-4,5-dihydroimidazol-1-ium-2-amine chloride (PubChem CID 10669781) has the molecular formula C26H30ClN3 and a molecular weight of 420.00 g/mol. Its IUPAC name is (4S,5S)-N,1,3-trimethyl-4,5-diphenyl-N-[(1R)-1-phenylethyl]-4,5-dihydroimidazol-1-ium-2-amine chloride.

Molecular Properties

Compound Name(4S,5S)-N,1,3-trimethyl-4,5-diphenyl-N-[(1R)-1-phenylethyl]-4,5-dihydroimidazol-1-ium-2-amine chloride
PubChem CID10669781
Molecular FormulaC26H30ClN3
Molecular Weight420.00 g/mol
Exact Mass419.21
IUPAC Name(4S,5S)-N,1,3-trimethyl-4,5-diphenyl-N-[(1R)-1-phenylethyl]-4,5-dihydroimidazol-1-ium-2-amine chloride
SMILESC[C@H](c1ccccc1)N(C)C1=[N+](C)[C@@H](c2ccccc2)[C@H](c2ccccc2)N1C.[Cl-]
InChIInChI=1S/C26H30N3.ClH/c1-20(21-14-8-5-9-15-21)27(2)26-28(3)24(22-16-10-6-11-17-22)25(29(26)4)23-18-12-7-13-19-23;/h5-20,24-25H,1-4H3;1H/q+1;/p-1/t20-,24+,25+;/m1./s1
InChIKeyREJBMNDNWCROHI-OBKBMVPESA-M
XLogP2.11
TPSA9.49 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.00
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-N,N-dimethyl-1-phenylethanamine
CID 2724276
(1S)-N,N-dimethyl-1-phenylethanamine;hydrochloride
CID 141121906
N-methyl-N-[(1S)-1-phenylethyl]pyridin-3-amine
CID 124632027
(2R,3S)-N,N-dimethyl-2,3-diphenylaziridine-1-carboxamide
CID 10015778
(1R)-1-phenyl-N,N-bis[(1R)-1-phenylethyl]ethanamine;(1S)-1-phenyl-N,N-bis[(1S)-1-phenylethyl]ethanamine
CID 139197887
(1R)-N-methanidyl-N-methyl-1-phenylethanamine
CID 59297896
(1,3-dimethyl-4,5-diphenylimidazolidin-2-ylidene)azanide
CID 162358368
(4S,5S)-4,5-diphenyl-1,3-bis[(1R)-1-phenylethyl]-4,5-dihydroimidazol-1-ium tetrafluoroborate
CID 134920073
1,5-dimethyl-4-phenyl-3-propan-2-ylimidazolidin-2-one
CID 20685332
(4S,5S)-1,3-dimethyl-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate
CID 134920072
2,6-diphenyl-3,7-bis[(1S)-1-phenylethyl]-3,7-diazabicyclo[3.3.1]nonane
CID 102515555
(1S)-N-benzyl-N-methyl-1-phenylethanamine
CID 122522292

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-N,1,3-trimethyl-4,5-diphenyl-N-[(1R)-1-phenylethyl]-4,5-dihydroimidazol-1-ium-2-amine chloride?
The IUPAC name of (4S,5S)-N,1,3-trimethyl-4,5-diphenyl-N-[(1R)-1-phenylethyl]-4,5-dihydroimidazol-1-ium-2-amine chloride (CID 10669781) is (4S,5S)-N,1,3-trimethyl-4,5-diphenyl-N-[(1R)-1-phenylethyl]-4,5-dihydroimidazol-1-ium-2-amine chloride.
What is the SMILES notation for (4S,5S)-N,1,3-trimethyl-4,5-diphenyl-N-[(1R)-1-phenylethyl]-4,5-dihydroimidazol-1-ium-2-amine chloride?
The canonical SMILES for (4S,5S)-N,1,3-trimethyl-4,5-diphenyl-N-[(1R)-1-phenylethyl]-4,5-dihydroimidazol-1-ium-2-amine chloride is C[C@H](c1ccccc1)N(C)C1=[N+](C)[C@@H](c2ccccc2)[C@H](c2ccccc2)N1C.[Cl-].
What is the InChIKey of (4S,5S)-N,1,3-trimethyl-4,5-diphenyl-N-[(1R)-1-phenylethyl]-4,5-dihydroimidazol-1-ium-2-amine chloride?
The InChIKey is REJBMNDNWCROHI-OBKBMVPESA-M. The full InChI is InChI=1S/C26H30N3.ClH/c1-20(21-14-8-5-9-15-21)27(2)26-28(3)24(22-16-10-6-11-17-22)25(29(26)4)23-18-12-7-13-19-23;/h5-20,24-25H,1-4H3;1H/q+1;/p-1/t20-,24+,25+;/m1./s1.
What are the key properties of (4S,5S)-N,1,3-trimethyl-4,5-diphenyl-N-[(1R)-1-phenylethyl]-4,5-dihydroimidazol-1-ium-2-amine chloride?
(4S,5S)-N,1,3-trimethyl-4,5-diphenyl-N-[(1R)-1-phenylethyl]-4,5-dihydroimidazol-1-ium-2-amine chloride has a molecular weight of 420.00 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-N,1,3-trimethyl-4,5-diphenyl-N-[(1R)-1-phenylethyl]-4,5-dihydroimidazol-1-ium-2-amine chloride is sourced from PubChem (CID 10669781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).