bis((3,4-dichlorophenyl)-[(3S)-3-propylpyrrolidin-3-yl]methanone);methane;hydrochloride;hydroiodide

C29H40Cl5IN2O2 — CID 169427811

IUPACbis((3,4-dichlorophenyl)-[(3S)-3-propylpyrrolidin-3-yl]methanone);methane;hydrochloride;hydroiodide
SMILESC.CCC[C@]1(C(=O)c2ccc(Cl)c(Cl)c2)CCNC1.CCC[C@]1(C(=O)c2ccc(Cl)c(Cl)c2)CCNC1.Cl.I
InChIInChI=1S/2C14H17Cl2NO.CH4.ClH.HI/c2*1-2-5-14(6-7-17-9-14)13(18)10-3-4-11(15)12(16)8-10;;;/h2*3-4,8,17H,2,5-7,9H2,1H3;1H4;2*1H/t2*14-;;;/m00.../s1
InChIKeyYHIUKTBMRBCGKN-ZNBBBZQISA-N
MW752.82 g/mol
LogP9.59
Rot. Bonds8

About bis((3,4-dichlorophenyl)-[(3S)-3-propylpyrrolidin-3-yl]methanone);methane;hydrochloride;hydroiodide

bis((3,4-dichlorophenyl)-[(3S)-3-propylpyrrolidin-3-yl]methanone);methane;hydrochloride;hydroiodide (PubChem CID 169427811) has the molecular formula C29H40Cl5IN2O2 and a molecular weight of 752.82 g/mol. Its IUPAC name is bis((3,4-dichlorophenyl)-[(3S)-3-propylpyrrolidin-3-yl]methanone);methane;hydrochloride;hydroiodide.

Molecular Properties

Compound Namebis((3,4-dichlorophenyl)-[(3S)-3-propylpyrrolidin-3-yl]methanone);methane;hydrochloride;hydroiodide
PubChem CID169427811
Molecular FormulaC29H40Cl5IN2O2
Molecular Weight752.82 g/mol
Exact Mass750.06
IUPAC Namebis((3,4-dichlorophenyl)-[(3S)-3-propylpyrrolidin-3-yl]methanone);methane;hydrochloride;hydroiodide
SMILESC.CCC[C@]1(C(=O)c2ccc(Cl)c(Cl)c2)CCNC1.CCC[C@]1(C(=O)c2ccc(Cl)c(Cl)c2)CCNC1.Cl.I
InChIInChI=1S/2C14H17Cl2NO.CH4.ClH.HI/c2*1-2-5-14(6-7-17-9-14)13(18)10-3-4-11(15)12(16)8-10;;;/h2*3-4,8,17H,2,5-7,9H2,1H3;1H4;2*1H/t2*14-;;;/m00.../s1
InChIKeyYHIUKTBMRBCGKN-ZNBBBZQISA-N
XLogP9.59
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.82
LogP ≤ 59.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis((3,4-dichlorophenyl)-[(3S)-3-propylpyrrolidin-3-yl]methanone);methane;hydrochloride;hydroiodide?
The IUPAC name of bis((3,4-dichlorophenyl)-[(3S)-3-propylpyrrolidin-3-yl]methanone);methane;hydrochloride;hydroiodide (CID 169427811) is bis((3,4-dichlorophenyl)-[(3S)-3-propylpyrrolidin-3-yl]methanone);methane;hydrochloride;hydroiodide.
What is the SMILES notation for bis((3,4-dichlorophenyl)-[(3S)-3-propylpyrrolidin-3-yl]methanone);methane;hydrochloride;hydroiodide?
The canonical SMILES for bis((3,4-dichlorophenyl)-[(3S)-3-propylpyrrolidin-3-yl]methanone);methane;hydrochloride;hydroiodide is C.CCC[C@]1(C(=O)c2ccc(Cl)c(Cl)c2)CCNC1.CCC[C@]1(C(=O)c2ccc(Cl)c(Cl)c2)CCNC1.Cl.I.
What is the InChIKey of bis((3,4-dichlorophenyl)-[(3S)-3-propylpyrrolidin-3-yl]methanone);methane;hydrochloride;hydroiodide?
The InChIKey is YHIUKTBMRBCGKN-ZNBBBZQISA-N. The full InChI is InChI=1S/2C14H17Cl2NO.CH4.ClH.HI/c2*1-2-5-14(6-7-17-9-14)13(18)10-3-4-11(15)12(16)8-10;;;/h2*3-4,8,17H,2,5-7,9H2,1H3;1H4;2*1H/t2*14-;;;/m00.../s1.
What are the key properties of bis((3,4-dichlorophenyl)-[(3S)-3-propylpyrrolidin-3-yl]methanone);methane;hydrochloride;hydroiodide?
bis((3,4-dichlorophenyl)-[(3S)-3-propylpyrrolidin-3-yl]methanone);methane;hydrochloride;hydroiodide has a molecular weight of 752.82 g/mol, XLogP of 9.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis((3,4-dichlorophenyl)-[(3S)-3-propylpyrrolidin-3-yl]methanone);methane;hydrochloride;hydroiodide is sourced from PubChem (CID 169427811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).