1,1-bis[(Z)-3-chloro-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium chloride

C27H34Cl3N — CID 6445386

IUPAC1,1-bis[(Z)-3-chloro-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium chloride
SMILESCc1ccc(C/C(Cl)=C/C[N+]2(C/C=C(\Cl)Cc3ccc(C)cc3)CCCCC2)cc1.[Cl-]
InChIInChI=1S/C27H34Cl2N.ClH/c1-22-6-10-24(11-7-22)20-26(28)14-18-30(16-4-3-5-17-30)19-15-27(29)21-25-12-8-23(2)9-13-25;/h6-15H,3-5,16-21H2,1-2H3;1H/q+1;/p-1/b26-14-,27-15-;
InChIKeyFMZSHMCZWKQPSR-GHSDEOKXSA-M
MW478.94 g/mol
LogP4.34
Rot. Bonds8

About 1,1-bis[(Z)-3-chloro-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium chloride

1,1-bis[(Z)-3-chloro-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium chloride (PubChem CID 6445386) has the molecular formula C27H34Cl3N and a molecular weight of 478.94 g/mol. Its IUPAC name is 1,1-bis[(Z)-3-chloro-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium chloride.

Molecular Properties

Compound Name1,1-bis[(Z)-3-chloro-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium chloride
PubChem CID6445386
Molecular FormulaC27H34Cl3N
Molecular Weight478.94 g/mol
Exact Mass477.18
IUPAC Name1,1-bis[(Z)-3-chloro-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium chloride
SMILESCc1ccc(C/C(Cl)=C/C[N+]2(C/C=C(\Cl)Cc3ccc(C)cc3)CCCCC2)cc1.[Cl-]
InChIInChI=1S/C27H34Cl2N.ClH/c1-22-6-10-24(11-7-22)20-26(28)14-18-30(16-4-3-5-17-30)19-15-27(29)21-25-12-8-23(2)9-13-25;/h6-15H,3-5,16-21H2,1-2H3;1H/q+1;/p-1/b26-14-,27-15-;
InChIKeyFMZSHMCZWKQPSR-GHSDEOKXSA-M
XLogP4.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.94
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis[(Z)-3-chloro-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium chloride?
The IUPAC name of 1,1-bis[(Z)-3-chloro-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium chloride (CID 6445386) is 1,1-bis[(Z)-3-chloro-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium chloride.
What is the SMILES notation for 1,1-bis[(Z)-3-chloro-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium chloride?
The canonical SMILES for 1,1-bis[(Z)-3-chloro-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium chloride is Cc1ccc(C/C(Cl)=C/C[N+]2(C/C=C(\Cl)Cc3ccc(C)cc3)CCCCC2)cc1.[Cl-].
What is the InChIKey of 1,1-bis[(Z)-3-chloro-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium chloride?
The InChIKey is FMZSHMCZWKQPSR-GHSDEOKXSA-M. The full InChI is InChI=1S/C27H34Cl2N.ClH/c1-22-6-10-24(11-7-22)20-26(28)14-18-30(16-4-3-5-17-30)19-15-27(29)21-25-12-8-23(2)9-13-25;/h6-15H,3-5,16-21H2,1-2H3;1H/q+1;/p-1/b26-14-,27-15-;.
What are the key properties of 1,1-bis[(Z)-3-chloro-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium chloride?
1,1-bis[(Z)-3-chloro-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium chloride has a molecular weight of 478.94 g/mol, XLogP of 4.34, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis[(Z)-3-chloro-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium chloride is sourced from PubChem (CID 6445386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).