N,N'-bis[2-[1-[(2-chlorophenyl)methyl]pyrrolidin-1-ium-1-yl]ethyl]oxamide dichloride

C28H38Cl4N4O2 — CID 3065711

IUPACN,N'-bis[2-[1-[(2-chlorophenyl)methyl]pyrrolidin-1-ium-1-yl]ethyl]oxamide dichloride
SMILESO=C(NCC[N+]1(Cc2ccccc2Cl)CCCC1)C(=O)NCC[N+]1(Cc2ccccc2Cl)CCCC1.[Cl-].[Cl-]
InChIInChI=1S/C28H36Cl2N4O2.2ClH/c29-25-11-3-1-9-23(25)21-33(15-5-6-16-33)19-13-31-27(35)28(36)32-14-20-34(17-7-8-18-34)22-24-10-2-4-12-26(24)30;;/h1-4,9-12H,5-8,13-22H2;2*1H
InChIKeyPIVIDXKAYRTQRJ-UHFFFAOYSA-N
MW604.45 g/mol
LogP-1.84
Rot. Bonds10

About N,N'-bis[2-[1-[(2-chlorophenyl)methyl]pyrrolidin-1-ium-1-yl]ethyl]oxamide dichloride

N,N'-bis[2-[1-[(2-chlorophenyl)methyl]pyrrolidin-1-ium-1-yl]ethyl]oxamide dichloride (PubChem CID 3065711) has the molecular formula C28H38Cl4N4O2 and a molecular weight of 604.45 g/mol. Its IUPAC name is N,N'-bis[2-[1-[(2-chlorophenyl)methyl]pyrrolidin-1-ium-1-yl]ethyl]oxamide dichloride.

Molecular Properties

Compound NameN,N'-bis[2-[1-[(2-chlorophenyl)methyl]pyrrolidin-1-ium-1-yl]ethyl]oxamide dichloride
PubChem CID3065711
Molecular FormulaC28H38Cl4N4O2
Molecular Weight604.45 g/mol
Exact Mass602.17
IUPAC NameN,N'-bis[2-[1-[(2-chlorophenyl)methyl]pyrrolidin-1-ium-1-yl]ethyl]oxamide dichloride
SMILESO=C(NCC[N+]1(Cc2ccccc2Cl)CCCC1)C(=O)NCC[N+]1(Cc2ccccc2Cl)CCCC1.[Cl-].[Cl-]
InChIInChI=1S/C28H36Cl2N4O2.2ClH/c29-25-11-3-1-9-23(25)21-33(15-5-6-16-33)19-13-31-27(35)28(36)32-14-20-34(17-7-8-18-34)22-24-10-2-4-12-26(24)30;;/h1-4,9-12H,5-8,13-22H2;2*1H
InChIKeyPIVIDXKAYRTQRJ-UHFFFAOYSA-N
XLogP-1.84
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.45
LogP ≤ 5-1.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-[1-[(2-chlorophenyl)methyl]pyrrolidin-1-ium-1-yl]ethyl]oxamide dichloride?
The IUPAC name of N,N'-bis[2-[1-[(2-chlorophenyl)methyl]pyrrolidin-1-ium-1-yl]ethyl]oxamide dichloride (CID 3065711) is N,N'-bis[2-[1-[(2-chlorophenyl)methyl]pyrrolidin-1-ium-1-yl]ethyl]oxamide dichloride.
What is the SMILES notation for N,N'-bis[2-[1-[(2-chlorophenyl)methyl]pyrrolidin-1-ium-1-yl]ethyl]oxamide dichloride?
The canonical SMILES for N,N'-bis[2-[1-[(2-chlorophenyl)methyl]pyrrolidin-1-ium-1-yl]ethyl]oxamide dichloride is O=C(NCC[N+]1(Cc2ccccc2Cl)CCCC1)C(=O)NCC[N+]1(Cc2ccccc2Cl)CCCC1.[Cl-].[Cl-].
What is the InChIKey of N,N'-bis[2-[1-[(2-chlorophenyl)methyl]pyrrolidin-1-ium-1-yl]ethyl]oxamide dichloride?
The InChIKey is PIVIDXKAYRTQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36Cl2N4O2.2ClH/c29-25-11-3-1-9-23(25)21-33(15-5-6-16-33)19-13-31-27(35)28(36)32-14-20-34(17-7-8-18-34)22-24-10-2-4-12-26(24)30;;/h1-4,9-12H,5-8,13-22H2;2*1H.
What are the key properties of N,N'-bis[2-[1-[(2-chlorophenyl)methyl]pyrrolidin-1-ium-1-yl]ethyl]oxamide dichloride?
N,N'-bis[2-[1-[(2-chlorophenyl)methyl]pyrrolidin-1-ium-1-yl]ethyl]oxamide dichloride has a molecular weight of 604.45 g/mol, XLogP of -1.84, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[2-[1-[(2-chlorophenyl)methyl]pyrrolidin-1-ium-1-yl]ethyl]oxamide dichloride is sourced from PubChem (CID 3065711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).