1-ethyl-1-[3-[3-[3-(1-ethylpyrrolidin-1-ium-1-yl)propyl]phenyl]propyl]pyrrolidin-1-ium;iodoethane;1-[3-[4-(3-pyrrolidin-1-ylpropyl)phenyl]propyl]pyrrolidine

C46H79IN4+2 — CID 163815205

IUPAC1-ethyl-1-[3-[3-[3-(1-ethylpyrrolidin-1-ium-1-yl)propyl]phenyl]propyl]pyrrolidin-1-ium;iodoethane;1-[3-[4-(3-pyrrolidin-1-ylpropyl)phenyl]propyl]pyrrolidine
SMILESCCI.CC[N+]1(CCCc2cccc(CCC[N+]3(CC)CCCC3)c2)CCCC1.c1cc(CCCN2CCCC2)ccc1CCCN1CCCC1
InChIInChI=1S/C24H42N2.C20H32N2.C2H5I/c1-3-25(16-5-6-17-25)20-10-14-23-12-9-13-24(22-23)15-11-21-26(4-2)18-7-8-19-26;1-2-14-21(13-1)17-5-7-19-9-11-20(12-10-19)8-6-18-22-15-3-4-16-22;1-2-3/h9,12-13,22H,3-8,10-11,14-21H2,1-2H3;9-12H,1-8,13-18H2;2H2,1H3/q+2;;
InChIKeyNQSWOKYPLVDGBQ-UHFFFAOYSA-N
MW815.07 g/mol
LogP10.00
Rot. Bonds18

About 1-ethyl-1-[3-[3-[3-(1-ethylpyrrolidin-1-ium-1-yl)propyl]phenyl]propyl]pyrrolidin-1-ium;iodoethane;1-[3-[4-(3-pyrrolidin-1-ylpropyl)phenyl]propyl]pyrrolidine

1-ethyl-1-[3-[3-[3-(1-ethylpyrrolidin-1-ium-1-yl)propyl]phenyl]propyl]pyrrolidin-1-ium;iodoethane;1-[3-[4-(3-pyrrolidin-1-ylpropyl)phenyl]propyl]pyrrolidine (PubChem CID 163815205) has the molecular formula C46H79IN4+2 and a molecular weight of 815.07 g/mol. Its IUPAC name is 1-ethyl-1-[3-[3-[3-(1-ethylpyrrolidin-1-ium-1-yl)propyl]phenyl]propyl]pyrrolidin-1-ium;iodoethane;1-[3-[4-(3-pyrrolidin-1-ylpropyl)phenyl]propyl]pyrrolidine.

Molecular Properties

Compound Name1-ethyl-1-[3-[3-[3-(1-ethylpyrrolidin-1-ium-1-yl)propyl]phenyl]propyl]pyrrolidin-1-ium;iodoethane;1-[3-[4-(3-pyrrolidin-1-ylpropyl)phenyl]propyl]pyrrolidine
PubChem CID163815205
Molecular FormulaC46H79IN4+2
Molecular Weight815.07 g/mol
Exact Mass814.53
IUPAC Name1-ethyl-1-[3-[3-[3-(1-ethylpyrrolidin-1-ium-1-yl)propyl]phenyl]propyl]pyrrolidin-1-ium;iodoethane;1-[3-[4-(3-pyrrolidin-1-ylpropyl)phenyl]propyl]pyrrolidine
SMILESCCI.CC[N+]1(CCCc2cccc(CCC[N+]3(CC)CCCC3)c2)CCCC1.c1cc(CCCN2CCCC2)ccc1CCCN1CCCC1
InChIInChI=1S/C24H42N2.C20H32N2.C2H5I/c1-3-25(16-5-6-17-25)20-10-14-23-12-9-13-24(22-23)15-11-21-26(4-2)18-7-8-19-26;1-2-14-21(13-1)17-5-7-19-9-11-20(12-10-19)8-6-18-22-15-3-4-16-22;1-2-3/h9,12-13,22H,3-8,10-11,14-21H2,1-2H3;9-12H,1-8,13-18H2;2H2,1H3/q+2;;
InChIKeyNQSWOKYPLVDGBQ-UHFFFAOYSA-N
XLogP10.00
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.07
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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CID 10658147

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-[3-[3-[3-(1-ethylpyrrolidin-1-ium-1-yl)propyl]phenyl]propyl]pyrrolidin-1-ium;iodoethane;1-[3-[4-(3-pyrrolidin-1-ylpropyl)phenyl]propyl]pyrrolidine?
The IUPAC name of 1-ethyl-1-[3-[3-[3-(1-ethylpyrrolidin-1-ium-1-yl)propyl]phenyl]propyl]pyrrolidin-1-ium;iodoethane;1-[3-[4-(3-pyrrolidin-1-ylpropyl)phenyl]propyl]pyrrolidine (CID 163815205) is 1-ethyl-1-[3-[3-[3-(1-ethylpyrrolidin-1-ium-1-yl)propyl]phenyl]propyl]pyrrolidin-1-ium;iodoethane;1-[3-[4-(3-pyrrolidin-1-ylpropyl)phenyl]propyl]pyrrolidine.
What is the SMILES notation for 1-ethyl-1-[3-[3-[3-(1-ethylpyrrolidin-1-ium-1-yl)propyl]phenyl]propyl]pyrrolidin-1-ium;iodoethane;1-[3-[4-(3-pyrrolidin-1-ylpropyl)phenyl]propyl]pyrrolidine?
The canonical SMILES for 1-ethyl-1-[3-[3-[3-(1-ethylpyrrolidin-1-ium-1-yl)propyl]phenyl]propyl]pyrrolidin-1-ium;iodoethane;1-[3-[4-(3-pyrrolidin-1-ylpropyl)phenyl]propyl]pyrrolidine is CCI.CC[N+]1(CCCc2cccc(CCC[N+]3(CC)CCCC3)c2)CCCC1.c1cc(CCCN2CCCC2)ccc1CCCN1CCCC1.
What is the InChIKey of 1-ethyl-1-[3-[3-[3-(1-ethylpyrrolidin-1-ium-1-yl)propyl]phenyl]propyl]pyrrolidin-1-ium;iodoethane;1-[3-[4-(3-pyrrolidin-1-ylpropyl)phenyl]propyl]pyrrolidine?
The InChIKey is NQSWOKYPLVDGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N2.C20H32N2.C2H5I/c1-3-25(16-5-6-17-25)20-10-14-23-12-9-13-24(22-23)15-11-21-26(4-2)18-7-8-19-26;1-2-14-21(13-1)17-5-7-19-9-11-20(12-10-19)8-6-18-22-15-3-4-16-22;1-2-3/h9,12-13,22H,3-8,10-11,14-21H2,1-2H3;9-12H,1-8,13-18H2;2H2,1H3/q+2;;.
What are the key properties of 1-ethyl-1-[3-[3-[3-(1-ethylpyrrolidin-1-ium-1-yl)propyl]phenyl]propyl]pyrrolidin-1-ium;iodoethane;1-[3-[4-(3-pyrrolidin-1-ylpropyl)phenyl]propyl]pyrrolidine?
1-ethyl-1-[3-[3-[3-(1-ethylpyrrolidin-1-ium-1-yl)propyl]phenyl]propyl]pyrrolidin-1-ium;iodoethane;1-[3-[4-(3-pyrrolidin-1-ylpropyl)phenyl]propyl]pyrrolidine has a molecular weight of 815.07 g/mol, XLogP of 10.00, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-[3-[3-[3-(1-ethylpyrrolidin-1-ium-1-yl)propyl]phenyl]propyl]pyrrolidin-1-ium;iodoethane;1-[3-[4-(3-pyrrolidin-1-ylpropyl)phenyl]propyl]pyrrolidine is sourced from PubChem (CID 163815205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).