(3,4-dichlorophenyl)methyl-dimethyl-[4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]azanium

C22H32Cl2N+ — CID 54019845

IUPAC(3,4-dichlorophenyl)methyl-dimethyl-[4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]azanium
SMILESCC1=CCCC(C)(C)C1C=CC(C)[N+](C)(C)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H32Cl2N/c1-16-8-7-13-22(3,4)19(16)11-9-17(2)25(5,6)15-18-10-12-20(23)21(24)14-18/h8-12,14,17,19H,7,13,15H2,1-6H3/q+1
InChIKeyKYEFTMCIWNFJOP-UHFFFAOYSA-N
MW381.41 g/mol
LogP6.90
Rot. Bonds5

About (3,4-dichlorophenyl)methyl-dimethyl-[4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]azanium

(3,4-dichlorophenyl)methyl-dimethyl-[4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]azanium (PubChem CID 54019845) has the molecular formula C22H32Cl2N+ and a molecular weight of 381.41 g/mol. Its IUPAC name is (3,4-dichlorophenyl)methyl-dimethyl-[4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]azanium.

Molecular Properties

Compound Name(3,4-dichlorophenyl)methyl-dimethyl-[4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]azanium
PubChem CID54019845
Molecular FormulaC22H32Cl2N+
Molecular Weight381.41 g/mol
Exact Mass380.19
IUPAC Name(3,4-dichlorophenyl)methyl-dimethyl-[4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]azanium
SMILESCC1=CCCC(C)(C)C1C=CC(C)[N+](C)(C)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H32Cl2N/c1-16-8-7-13-22(3,4)19(16)11-9-17(2)25(5,6)15-18-10-12-20(23)21(24)14-18/h8-12,14,17,19H,7,13,15H2,1-6H3/q+1
InChIKeyKYEFTMCIWNFJOP-UHFFFAOYSA-N
XLogP6.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.41
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)methyl-dimethyl-[4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]azanium?
The IUPAC name of (3,4-dichlorophenyl)methyl-dimethyl-[4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]azanium (CID 54019845) is (3,4-dichlorophenyl)methyl-dimethyl-[4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]azanium.
What is the SMILES notation for (3,4-dichlorophenyl)methyl-dimethyl-[4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]azanium?
The canonical SMILES for (3,4-dichlorophenyl)methyl-dimethyl-[4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]azanium is CC1=CCCC(C)(C)C1C=CC(C)[N+](C)(C)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3,4-dichlorophenyl)methyl-dimethyl-[4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]azanium?
The InChIKey is KYEFTMCIWNFJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32Cl2N/c1-16-8-7-13-22(3,4)19(16)11-9-17(2)25(5,6)15-18-10-12-20(23)21(24)14-18/h8-12,14,17,19H,7,13,15H2,1-6H3/q+1.
What are the key properties of (3,4-dichlorophenyl)methyl-dimethyl-[4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]azanium?
(3,4-dichlorophenyl)methyl-dimethyl-[4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]azanium has a molecular weight of 381.41 g/mol, XLogP of 6.90, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)methyl-dimethyl-[4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]azanium is sourced from PubChem (CID 54019845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).