1,3-bis[(4-chlorophenyl)methyl]-2-[(1R)-cyclohex-3-en-1-yl]imidazolidine-1,3-diium

C23H28Cl2N2+2 — CID 7282844

IUPAC1,3-bis[(4-chlorophenyl)methyl]-2-[(1R)-cyclohex-3-en-1-yl]imidazolidine-1,3-diium
SMILESClc1ccc(C[NH+]2CC[NH+](Cc3ccc(Cl)cc3)C2[C@H]2CC=CCC2)cc1
InChIInChI=1S/C23H26Cl2N2/c24-21-10-6-18(7-11-21)16-26-14-15-27(17-19-8-12-22(25)13-9-19)23(26)20-4-2-1-3-5-20/h1-2,6-13,20,23H,3-5,14-17H2/p+2/t20-/m0/s1
InChIKeyIWAXPVCBPVNXPQ-FQEVSTJZSA-P
MW403.40 g/mol
LogP3.16
Rot. Bonds5

About 1,3-bis[(4-chlorophenyl)methyl]-2-[(1R)-cyclohex-3-en-1-yl]imidazolidine-1,3-diium

1,3-bis[(4-chlorophenyl)methyl]-2-[(1R)-cyclohex-3-en-1-yl]imidazolidine-1,3-diium (PubChem CID 7282844) has the molecular formula C23H28Cl2N2+2 and a molecular weight of 403.40 g/mol. Its IUPAC name is 1,3-bis[(4-chlorophenyl)methyl]-2-[(1R)-cyclohex-3-en-1-yl]imidazolidine-1,3-diium.

Molecular Properties

Compound Name1,3-bis[(4-chlorophenyl)methyl]-2-[(1R)-cyclohex-3-en-1-yl]imidazolidine-1,3-diium
PubChem CID7282844
Molecular FormulaC23H28Cl2N2+2
Molecular Weight403.40 g/mol
Exact Mass402.16
IUPAC Name1,3-bis[(4-chlorophenyl)methyl]-2-[(1R)-cyclohex-3-en-1-yl]imidazolidine-1,3-diium
SMILESClc1ccc(C[NH+]2CC[NH+](Cc3ccc(Cl)cc3)C2[C@H]2CC=CCC2)cc1
InChIInChI=1S/C23H26Cl2N2/c24-21-10-6-18(7-11-21)16-26-14-15-27(17-19-8-12-22(25)13-9-19)23(26)20-4-2-1-3-5-20/h1-2,6-13,20,23H,3-5,14-17H2/p+2/t20-/m0/s1
InChIKeyIWAXPVCBPVNXPQ-FQEVSTJZSA-P
XLogP3.16
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chlorophenyl)methyl]-4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium
CID 7108996
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932594
(4-chlorophenyl)methylboronic acid
CID 63703028
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-propan-2-ylbenzamide
CID 8589992
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-oxo-4-phenylbutanamide
CID 8590176
1-benzyl-4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium
CID 7320074
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]acetamide
CID 21174278
4-[(4-chlorophenyl)methyl]-N-methylpiperazin-4-ium-1-carbothioamide
CID 8696399
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-2,5-dimethylbenzamide
CID 8590026
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-methylsulfanylbenzamide
CID 8590292
6-[(4-chlorophenyl)methyl]-5-hydroxycyclohex-3-en-1-one
CID 57193165
1-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfonylpiperazin-1-ium
CID 2168992

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(4-chlorophenyl)methyl]-2-[(1R)-cyclohex-3-en-1-yl]imidazolidine-1,3-diium?
The IUPAC name of 1,3-bis[(4-chlorophenyl)methyl]-2-[(1R)-cyclohex-3-en-1-yl]imidazolidine-1,3-diium (CID 7282844) is 1,3-bis[(4-chlorophenyl)methyl]-2-[(1R)-cyclohex-3-en-1-yl]imidazolidine-1,3-diium.
What is the SMILES notation for 1,3-bis[(4-chlorophenyl)methyl]-2-[(1R)-cyclohex-3-en-1-yl]imidazolidine-1,3-diium?
The canonical SMILES for 1,3-bis[(4-chlorophenyl)methyl]-2-[(1R)-cyclohex-3-en-1-yl]imidazolidine-1,3-diium is Clc1ccc(C[NH+]2CC[NH+](Cc3ccc(Cl)cc3)C2[C@H]2CC=CCC2)cc1.
What is the InChIKey of 1,3-bis[(4-chlorophenyl)methyl]-2-[(1R)-cyclohex-3-en-1-yl]imidazolidine-1,3-diium?
The InChIKey is IWAXPVCBPVNXPQ-FQEVSTJZSA-P. The full InChI is InChI=1S/C23H26Cl2N2/c24-21-10-6-18(7-11-21)16-26-14-15-27(17-19-8-12-22(25)13-9-19)23(26)20-4-2-1-3-5-20/h1-2,6-13,20,23H,3-5,14-17H2/p+2/t20-/m0/s1.
What are the key properties of 1,3-bis[(4-chlorophenyl)methyl]-2-[(1R)-cyclohex-3-en-1-yl]imidazolidine-1,3-diium?
1,3-bis[(4-chlorophenyl)methyl]-2-[(1R)-cyclohex-3-en-1-yl]imidazolidine-1,3-diium has a molecular weight of 403.40 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(4-chlorophenyl)methyl]-2-[(1R)-cyclohex-3-en-1-yl]imidazolidine-1,3-diium is sourced from PubChem (CID 7282844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).