chloromethane;(2E)-1,3,3-trimethyl-2-[(2E)-2-[3-[(E)-2-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]pyrrolidine

C25H40ClN2+ — CID 171840872

IUPACchloromethane;(2E)-1,3,3-trimethyl-2-[(2E)-2-[3-[(E)-2-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]pyrrolidine
SMILESCCl.CN1CCC(C)(C)/C1=C\C=C1\C=C(/C=C/C2=[N+](C)CCC2(C)C)CCC1
InChIInChI=1S/C24H37N2.CH3Cl/c1-23(2)14-16-25(5)21(23)12-10-19-8-7-9-20(18-19)11-13-22-24(3,4)15-17-26(22)6;1-2/h10-13,18H,7-9,14-17H2,1-6H3;1H3/q+1;
InChIKeyXXCPTPFLKSKVNF-UHFFFAOYSA-N
MW404.06 g/mol
LogP6.19
Rot. Bonds3

About chloromethane;(2E)-1,3,3-trimethyl-2-[(2E)-2-[3-[(E)-2-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]pyrrolidine

chloromethane;(2E)-1,3,3-trimethyl-2-[(2E)-2-[3-[(E)-2-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]pyrrolidine (PubChem CID 171840872) has the molecular formula C25H40ClN2+ and a molecular weight of 404.06 g/mol. Its IUPAC name is chloromethane;(2E)-1,3,3-trimethyl-2-[(2E)-2-[3-[(E)-2-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]pyrrolidine.

Molecular Properties

Compound Namechloromethane;(2E)-1,3,3-trimethyl-2-[(2E)-2-[3-[(E)-2-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]pyrrolidine
PubChem CID171840872
Molecular FormulaC25H40ClN2+
Molecular Weight404.06 g/mol
Exact Mass403.29
IUPAC Namechloromethane;(2E)-1,3,3-trimethyl-2-[(2E)-2-[3-[(E)-2-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]pyrrolidine
SMILESCCl.CN1CCC(C)(C)/C1=C\C=C1\C=C(/C=C/C2=[N+](C)CCC2(C)C)CCC1
InChIInChI=1S/C24H37N2.CH3Cl/c1-23(2)14-16-25(5)21(23)12-10-19-8-7-9-20(18-19)11-13-22-24(3,4)15-17-26(22)6;1-2/h10-13,18H,7-9,14-17H2,1-6H3;1H3/q+1;
InChIKeyXXCPTPFLKSKVNF-UHFFFAOYSA-N
XLogP6.19
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.06
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze chloromethane;(2E)-1,3,3-trimethyl-2-[(2E)-2-[3-[(E)-2-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]pyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of chloromethane;(2E)-1,3,3-trimethyl-2-[(2E)-2-[3-[(E)-2-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]pyrrolidine?
The IUPAC name of chloromethane;(2E)-1,3,3-trimethyl-2-[(2E)-2-[3-[(E)-2-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]pyrrolidine (CID 171840872) is chloromethane;(2E)-1,3,3-trimethyl-2-[(2E)-2-[3-[(E)-2-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]pyrrolidine.
What is the SMILES notation for chloromethane;(2E)-1,3,3-trimethyl-2-[(2E)-2-[3-[(E)-2-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]pyrrolidine?
The canonical SMILES for chloromethane;(2E)-1,3,3-trimethyl-2-[(2E)-2-[3-[(E)-2-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]pyrrolidine is CCl.CN1CCC(C)(C)/C1=C\C=C1\C=C(/C=C/C2=[N+](C)CCC2(C)C)CCC1.
What is the InChIKey of chloromethane;(2E)-1,3,3-trimethyl-2-[(2E)-2-[3-[(E)-2-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]pyrrolidine?
The InChIKey is XXCPTPFLKSKVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N2.CH3Cl/c1-23(2)14-16-25(5)21(23)12-10-19-8-7-9-20(18-19)11-13-22-24(3,4)15-17-26(22)6;1-2/h10-13,18H,7-9,14-17H2,1-6H3;1H3/q+1;.
What are the key properties of chloromethane;(2E)-1,3,3-trimethyl-2-[(2E)-2-[3-[(E)-2-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]pyrrolidine?
chloromethane;(2E)-1,3,3-trimethyl-2-[(2E)-2-[3-[(E)-2-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]pyrrolidine has a molecular weight of 404.06 g/mol, XLogP of 6.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;(2E)-1,3,3-trimethyl-2-[(2E)-2-[3-[(E)-2-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]pyrrolidine is sourced from PubChem (CID 171840872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).