[3-[[2,4-bis(ethenyl)cyclopentyl]methoxy]-2-hydroxypropyl]-diethyl-propylazanium;2-[[2,4-bis(ethenyl)cyclopentyl]methoxymethyl]oxirane;N,N-diethylethanamine;methane;acetate

C45H92N2O6 — CID 159204026

IUPAC[3-[[2,4-bis(ethenyl)cyclopentyl]methoxy]-2-hydroxypropyl]-diethyl-propylazanium;2-[[2,4-bis(ethenyl)cyclopentyl]methoxymethyl]oxirane;N,N-diethylethanamine;methane;acetate
SMILESC.C.C.C.C=CC1CC(C=C)C(COCC(O)C[N+](CC)(CC)CCC)C1.C=CC1CC(C=C)C(COCC2CO2)C1.CC(=O)[O-].CCN(CC)CC
InChIInChI=1S/C20H38NO2.C13H20O2.C6H15N.C2H4O2.4CH4/c1-6-11-21(9-4,10-5)14-20(22)16-23-15-19-13-17(7-2)12-18(19)8-3;1-3-10-5-11(4-2)12(6-10)7-14-8-13-9-15-13;1-4-7(5-2)6-3;1-2(3)4;;;;/h7-8,17-20,22H,2-3,6,9-16H2,1,4-5H3;3-4,10-13H,1-2,5-9H2;4-6H2,1-3H3;1H3,(H,3,4);4*1H4/q+1;;;;;;;/p-1
InChIKeyFDLMJKNMRKGCCN-UHFFFAOYSA-M
MW757.24 g/mol
LogP8.71
Rot. Bonds21

About [3-[[2,4-bis(ethenyl)cyclopentyl]methoxy]-2-hydroxypropyl]-diethyl-propylazanium;2-[[2,4-bis(ethenyl)cyclopentyl]methoxymethyl]oxirane;N,N-diethylethanamine;methane;acetate

[3-[[2,4-bis(ethenyl)cyclopentyl]methoxy]-2-hydroxypropyl]-diethyl-propylazanium;2-[[2,4-bis(ethenyl)cyclopentyl]methoxymethyl]oxirane;N,N-diethylethanamine;methane;acetate (PubChem CID 159204026) has the molecular formula C45H92N2O6 and a molecular weight of 757.24 g/mol. Its IUPAC name is [3-[[2,4-bis(ethenyl)cyclopentyl]methoxy]-2-hydroxypropyl]-diethyl-propylazanium;2-[[2,4-bis(ethenyl)cyclopentyl]methoxymethyl]oxirane;N,N-diethylethanamine;methane;acetate.

Molecular Properties

Compound Name[3-[[2,4-bis(ethenyl)cyclopentyl]methoxy]-2-hydroxypropyl]-diethyl-propylazanium;2-[[2,4-bis(ethenyl)cyclopentyl]methoxymethyl]oxirane;N,N-diethylethanamine;methane;acetate
PubChem CID159204026
Molecular FormulaC45H92N2O6
Molecular Weight757.24 g/mol
Exact Mass756.70
IUPAC Name[3-[[2,4-bis(ethenyl)cyclopentyl]methoxy]-2-hydroxypropyl]-diethyl-propylazanium;2-[[2,4-bis(ethenyl)cyclopentyl]methoxymethyl]oxirane;N,N-diethylethanamine;methane;acetate
SMILESC.C.C.C.C=CC1CC(C=C)C(COCC(O)C[N+](CC)(CC)CCC)C1.C=CC1CC(C=C)C(COCC2CO2)C1.CC(=O)[O-].CCN(CC)CC
InChIInChI=1S/C20H38NO2.C13H20O2.C6H15N.C2H4O2.4CH4/c1-6-11-21(9-4,10-5)14-20(22)16-23-15-19-13-17(7-2)12-18(19)8-3;1-3-10-5-11(4-2)12(6-10)7-14-8-13-9-15-13;1-4-7(5-2)6-3;1-2(3)4;;;;/h7-8,17-20,22H,2-3,6,9-16H2,1,4-5H3;3-4,10-13H,1-2,5-9H2;4-6H2,1-3H3;1H3,(H,3,4);4*1H4/q+1;;;;;;;/p-1
InChIKeyFDLMJKNMRKGCCN-UHFFFAOYSA-M
XLogP8.71
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.24
LogP ≤ 58.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[2,4-bis(ethenyl)cyclopentyl]methoxy]-2-hydroxypropyl]-diethyl-propylazanium;2-[[2,4-bis(ethenyl)cyclopentyl]methoxymethyl]oxirane;N,N-diethylethanamine;methane;acetate?
The IUPAC name of [3-[[2,4-bis(ethenyl)cyclopentyl]methoxy]-2-hydroxypropyl]-diethyl-propylazanium;2-[[2,4-bis(ethenyl)cyclopentyl]methoxymethyl]oxirane;N,N-diethylethanamine;methane;acetate (CID 159204026) is [3-[[2,4-bis(ethenyl)cyclopentyl]methoxy]-2-hydroxypropyl]-diethyl-propylazanium;2-[[2,4-bis(ethenyl)cyclopentyl]methoxymethyl]oxirane;N,N-diethylethanamine;methane;acetate.
What is the SMILES notation for [3-[[2,4-bis(ethenyl)cyclopentyl]methoxy]-2-hydroxypropyl]-diethyl-propylazanium;2-[[2,4-bis(ethenyl)cyclopentyl]methoxymethyl]oxirane;N,N-diethylethanamine;methane;acetate?
The canonical SMILES for [3-[[2,4-bis(ethenyl)cyclopentyl]methoxy]-2-hydroxypropyl]-diethyl-propylazanium;2-[[2,4-bis(ethenyl)cyclopentyl]methoxymethyl]oxirane;N,N-diethylethanamine;methane;acetate is C.C.C.C.C=CC1CC(C=C)C(COCC(O)C[N+](CC)(CC)CCC)C1.C=CC1CC(C=C)C(COCC2CO2)C1.CC(=O)[O-].CCN(CC)CC.
What is the InChIKey of [3-[[2,4-bis(ethenyl)cyclopentyl]methoxy]-2-hydroxypropyl]-diethyl-propylazanium;2-[[2,4-bis(ethenyl)cyclopentyl]methoxymethyl]oxirane;N,N-diethylethanamine;methane;acetate?
The InChIKey is FDLMJKNMRKGCCN-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H38NO2.C13H20O2.C6H15N.C2H4O2.4CH4/c1-6-11-21(9-4,10-5)14-20(22)16-23-15-19-13-17(7-2)12-18(19)8-3;1-3-10-5-11(4-2)12(6-10)7-14-8-13-9-15-13;1-4-7(5-2)6-3;1-2(3)4;;;;/h7-8,17-20,22H,2-3,6,9-16H2,1,4-5H3;3-4,10-13H,1-2,5-9H2;4-6H2,1-3H3;1H3,(H,3,4);4*1H4/q+1;;;;;;;/p-1.
What are the key properties of [3-[[2,4-bis(ethenyl)cyclopentyl]methoxy]-2-hydroxypropyl]-diethyl-propylazanium;2-[[2,4-bis(ethenyl)cyclopentyl]methoxymethyl]oxirane;N,N-diethylethanamine;methane;acetate?
[3-[[2,4-bis(ethenyl)cyclopentyl]methoxy]-2-hydroxypropyl]-diethyl-propylazanium;2-[[2,4-bis(ethenyl)cyclopentyl]methoxymethyl]oxirane;N,N-diethylethanamine;methane;acetate has a molecular weight of 757.24 g/mol, XLogP of 8.71, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2,4-bis(ethenyl)cyclopentyl]methoxy]-2-hydroxypropyl]-diethyl-propylazanium;2-[[2,4-bis(ethenyl)cyclopentyl]methoxymethyl]oxirane;N,N-diethylethanamine;methane;acetate is sourced from PubChem (CID 159204026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).