1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-methylpiperazine-1,4-diium

C18H23ClN2+2 — CID 6921741

IUPAC1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-methylpiperazine-1,4-diium
SMILESC[NH+]1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3/p+2/t18-/m0/s1
InChIKeyWFNAKBGANONZEQ-SFHVURJKSA-P
MW302.85 g/mol
LogP0.84
Rot. Bonds3

About 1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-methylpiperazine-1,4-diium

1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-methylpiperazine-1,4-diium (PubChem CID 6921741) has the molecular formula C18H23ClN2+2 and a molecular weight of 302.85 g/mol. Its IUPAC name is 1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-methylpiperazine-1,4-diium.

Molecular Properties

Compound Name1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-methylpiperazine-1,4-diium
PubChem CID6921741
Molecular FormulaC18H23ClN2+2
Molecular Weight302.85 g/mol
Exact Mass302.15
IUPAC Name1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-methylpiperazine-1,4-diium
SMILESC[NH+]1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3/p+2/t18-/m0/s1
InChIKeyWFNAKBGANONZEQ-SFHVURJKSA-P
XLogP0.84
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.85
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Related Compounds

(1S)-2-(4-benzhydrylpiperazine-1,4-diium-1-yl)-1-(4-chlorophenyl)ethanol
CID 7036635
2,6-ditert-butyl-4-[(S)-(4-chlorophenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]phenol
CID 7024582
1-[(R)-(4-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]-4-methylpiperazine-1,4-diium
CID 7383139
1-benzhydryl-4-chlorobenzene
CID 13050205
1-chloro-4-(2-methyl-1-phenylpropyl)benzene
CID 22890486
2-(4-chlorophenyl)-N-cyclopentyl-2-(4-methylpiperazine-1,4-diium-1-yl)acetamide
CID 4995554
N-[3-[(3-chlorophenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4989171
1-benzyl-4-[(S)-(4-chlorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazine-1,4-diium
CID 7391762
1-[(S)-bromo(phenyl)methyl]-4-chlorobenzene
CID 96642289
1-[(R)-bromo(phenyl)methyl]-4-chlorobenzene
CID 96642290
(2R)-2-(4-chlorophenyl)-2-phenylacetic acid
CID 7009399
4-benzhydryl-N,N-diethylpiperazin-4-ium-1-carboxamide
CID 4228452

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-methylpiperazine-1,4-diium?
The IUPAC name of 1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-methylpiperazine-1,4-diium (CID 6921741) is 1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-methylpiperazine-1,4-diium.
What is the SMILES notation for 1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-methylpiperazine-1,4-diium?
The canonical SMILES for 1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-methylpiperazine-1,4-diium is C[NH+]1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-methylpiperazine-1,4-diium?
The InChIKey is WFNAKBGANONZEQ-SFHVURJKSA-P. The full InChI is InChI=1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3/p+2/t18-/m0/s1.
What are the key properties of 1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-methylpiperazine-1,4-diium?
1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-methylpiperazine-1,4-diium has a molecular weight of 302.85 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-methylpiperazine-1,4-diium is sourced from PubChem (CID 6921741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).