1,4-bis[(4S,5S)-1,3-dimethyl-4,5-diphenylimidazolidin-2-ylidene]piperazine-1,4-diium

C38H44N6+2 — CID 162416394

IUPAC1,4-bis[(4S,5S)-1,3-dimethyl-4,5-diphenylimidazolidin-2-ylidene]piperazine-1,4-diium
SMILESCN1C(=[N+]2CC[N+](=C3N(C)[C@@H](c4ccccc4)[C@H](c4ccccc4)N3C)CC2)N(C)[C@@H](c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C38H44N6/c1-39-33(29-17-9-5-10-18-29)34(30-19-11-6-12-20-30)40(2)37(39)43-25-27-44(28-26-43)38-41(3)35(31-21-13-7-14-22-31)36(42(38)4)32-23-15-8-16-24-32/h5-24,33-36H,25-28H2,1-4H3/q+2/t33-,34-,35-,36-/m0/s1
InChIKeyGZWXIIVEYOMZIE-ZYADHFCISA-N
MW584.81 g/mol
LogP5.46
Rot. Bonds4

About 1,4-bis[(4S,5S)-1,3-dimethyl-4,5-diphenylimidazolidin-2-ylidene]piperazine-1,4-diium

1,4-bis[(4S,5S)-1,3-dimethyl-4,5-diphenylimidazolidin-2-ylidene]piperazine-1,4-diium (PubChem CID 162416394) has the molecular formula C38H44N6+2 and a molecular weight of 584.81 g/mol. Its IUPAC name is 1,4-bis[(4S,5S)-1,3-dimethyl-4,5-diphenylimidazolidin-2-ylidene]piperazine-1,4-diium.

Molecular Properties

Compound Name1,4-bis[(4S,5S)-1,3-dimethyl-4,5-diphenylimidazolidin-2-ylidene]piperazine-1,4-diium
PubChem CID162416394
Molecular FormulaC38H44N6+2
Molecular Weight584.81 g/mol
Exact Mass584.36
IUPAC Name1,4-bis[(4S,5S)-1,3-dimethyl-4,5-diphenylimidazolidin-2-ylidene]piperazine-1,4-diium
SMILESCN1C(=[N+]2CC[N+](=C3N(C)[C@@H](c4ccccc4)[C@H](c4ccccc4)N3C)CC2)N(C)[C@@H](c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C38H44N6/c1-39-33(29-17-9-5-10-18-29)34(30-19-11-6-12-20-30)40(2)37(39)43-25-27-44(28-26-43)38-41(3)35(31-21-13-7-14-22-31)36(42(38)4)32-23-15-8-16-24-32/h5-24,33-36H,25-28H2,1-4H3/q+2/t33-,34-,35-,36-/m0/s1
InChIKeyGZWXIIVEYOMZIE-ZYADHFCISA-N
XLogP5.46
TPSA18.98 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.81
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(2R,5R)-1-{[(2R,5R)-2,5-Diphenylpyrrolidin-1-yl]methylidene}-2,5-diphenylpyrrolidin-1-ium tetrafluoroborate
CID 46221763
(5S)-5-benzyl-1-[[1-[(2S)-3-cyclohexyl-2-[(4S)-4-(cyclohexylmethyl)-2-imino-3-[2-[4-(2-methylpropyl)phenyl]propyl]imidazolidin-1-yl]propyl]pyrrolidin-2-yl]methyl]-4,5-dihydroimidazol-2-amine
CID 44417001
(5S)-5-benzyl-1-[[1-[(2S)-3-cyclohexyl-2-[(4R)-4-(cyclohexylmethyl)-2-imino-3-[2-[4-(2-methylpropyl)phenyl]propyl]imidazolidin-1-yl]propyl]pyrrolidin-2-yl]methyl]-4,5-dihydroimidazol-2-amine
CID 44417003
(5S)-5-benzyl-1-[[1-[(2R)-3-cyclohexyl-2-[(4S)-4-(cyclohexylmethyl)-2-imino-3-[2-[4-(2-methylpropyl)phenyl]propyl]imidazolidin-1-yl]propyl]pyrrolidin-2-yl]methyl]-4,5-dihydroimidazol-2-amine
CID 44417007
(5S)-5-benzyl-1-[[1-[(2R)-3-cyclohexyl-2-[(4R)-4-(cyclohexylmethyl)-2-imino-3-[2-[4-(2-methylpropyl)phenyl]propyl]imidazolidin-1-yl]propyl]pyrrolidin-2-yl]methyl]-4,5-dihydroimidazol-2-amine
CID 44417009
(4S)-3-(1-adamantylmethyl)-4-benzyl-1-[(1S)-1-benzyl-2-[(2S)-2-[[(5S)-5-benzyl-2-imino-imidazolidin-1-yl]methyl]pyrrolidin-1-yl]ethyl]imidazolidin-2-imine
CID 46883237
(4S)-4-benzyl-1-[(1S)-1-benzyl-2-[2-[[(5S)-5-benzyl-2-imino-imidazolidin-1-yl]methyl]pyrrolidin-1-yl]ethyl]-3-(2-methylbutyl)imidazolidin-2-imine
CID 46883239
(4S)-4-benzyl-1-[(1S)-1-benzyl-2-[2-[[(5S)-5-benzyl-2-imino-imidazolidin-1-yl]methyl]pyrrolidin-1-yl]ethyl]-3-(3-methylpentyl)imidazolidin-2-imine
CID 46883241
(4S)-4-benzyl-1-[(1S)-1-benzyl-2-[2-[[(5S)-5-benzyl-2-imino-imidazolidin-1-yl]methyl]pyrrolidin-1-yl]ethyl]-3-isohexyl-imidazolidin-2-imine
CID 46883242
(4S)-3-[2-(1-adamantyl)ethyl]-4-benzyl-1-[(1S)-1-benzyl-2-[2-[[(5S)-5-benzyl-2-imino-imidazolidin-1-yl]methyl]pyrrolidin-1-yl]ethyl]imidazolidin-2-imine
CID 46883243
(4S)-4-benzyl-1-[(1S)-1-benzyl-2-[2-[[(5S)-5-benzyl-2-imino-imidazolidin-1-yl]methyl]pyrrolidin-1-yl]ethyl]-3-(4-cyclohexylbutyl)imidazolidin-2-imine
CID 46883244
(4S)-4-benzyl-1-[(1S)-1-benzyl-2-[2-[[(5S)-5-benzyl-2-imino-imidazolidin-1-yl]methyl]pyrrolidin-1-yl]ethyl]-3-(2-cyclohexylethyl)imidazolidin-2-imine
CID 46883245

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[(4S,5S)-1,3-dimethyl-4,5-diphenylimidazolidin-2-ylidene]piperazine-1,4-diium?
The IUPAC name of 1,4-bis[(4S,5S)-1,3-dimethyl-4,5-diphenylimidazolidin-2-ylidene]piperazine-1,4-diium (CID 162416394) is 1,4-bis[(4S,5S)-1,3-dimethyl-4,5-diphenylimidazolidin-2-ylidene]piperazine-1,4-diium.
What is the SMILES notation for 1,4-bis[(4S,5S)-1,3-dimethyl-4,5-diphenylimidazolidin-2-ylidene]piperazine-1,4-diium?
The canonical SMILES for 1,4-bis[(4S,5S)-1,3-dimethyl-4,5-diphenylimidazolidin-2-ylidene]piperazine-1,4-diium is CN1C(=[N+]2CC[N+](=C3N(C)[C@@H](c4ccccc4)[C@H](c4ccccc4)N3C)CC2)N(C)[C@@H](c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of 1,4-bis[(4S,5S)-1,3-dimethyl-4,5-diphenylimidazolidin-2-ylidene]piperazine-1,4-diium?
The InChIKey is GZWXIIVEYOMZIE-ZYADHFCISA-N. The full InChI is InChI=1S/C38H44N6/c1-39-33(29-17-9-5-10-18-29)34(30-19-11-6-12-20-30)40(2)37(39)43-25-27-44(28-26-43)38-41(3)35(31-21-13-7-14-22-31)36(42(38)4)32-23-15-8-16-24-32/h5-24,33-36H,25-28H2,1-4H3/q+2/t33-,34-,35-,36-/m0/s1.
What are the key properties of 1,4-bis[(4S,5S)-1,3-dimethyl-4,5-diphenylimidazolidin-2-ylidene]piperazine-1,4-diium?
1,4-bis[(4S,5S)-1,3-dimethyl-4,5-diphenylimidazolidin-2-ylidene]piperazine-1,4-diium has a molecular weight of 584.81 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[(4S,5S)-1,3-dimethyl-4,5-diphenylimidazolidin-2-ylidene]piperazine-1,4-diium is sourced from PubChem (CID 162416394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).