(4-methoxy-4-oxobutyl)-bis[3-(4-methoxyphenyl)propyl]-methylazanium

C26H38NO4+ — CID 137445564

IUPAC(4-methoxy-4-oxobutyl)-bis[3-(4-methoxyphenyl)propyl]-methylazanium
SMILESCOC(=O)CCC[N+](C)(CCCc1ccc(OC)cc1)CCCc1ccc(OC)cc1
InChIInChI=1S/C26H38NO4/c1-27(21-7-10-26(28)31-4,19-5-8-22-11-15-24(29-2)16-12-22)20-6-9-23-13-17-25(30-3)18-14-23/h11-18H,5-10,19-21H2,1-4H3/q+1
InChIKeyCHDMZYNWOFBIEZ-UHFFFAOYSA-N
MW428.59 g/mol
LogP4.67
Rot. Bonds14

About (4-methoxy-4-oxobutyl)-bis[3-(4-methoxyphenyl)propyl]-methylazanium

(4-methoxy-4-oxobutyl)-bis[3-(4-methoxyphenyl)propyl]-methylazanium (PubChem CID 137445564) has the molecular formula C26H38NO4+ and a molecular weight of 428.59 g/mol. Its IUPAC name is (4-methoxy-4-oxobutyl)-bis[3-(4-methoxyphenyl)propyl]-methylazanium.

Molecular Properties

Compound Name(4-methoxy-4-oxobutyl)-bis[3-(4-methoxyphenyl)propyl]-methylazanium
PubChem CID137445564
Molecular FormulaC26H38NO4+
Molecular Weight428.59 g/mol
Exact Mass428.28
IUPAC Name(4-methoxy-4-oxobutyl)-bis[3-(4-methoxyphenyl)propyl]-methylazanium
SMILESCOC(=O)CCC[N+](C)(CCCc1ccc(OC)cc1)CCCc1ccc(OC)cc1
InChIInChI=1S/C26H38NO4/c1-27(21-7-10-26(28)31-4,19-5-8-22-11-15-24(29-2)16-12-22)20-6-9-23-13-17-25(30-3)18-14-23/h11-18H,5-10,19-21H2,1-4H3/q+1
InChIKeyCHDMZYNWOFBIEZ-UHFFFAOYSA-N
XLogP4.67
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.59
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-4-(4-methoxyphenyl)butanamide
CID 53384800
ethyl 10-(4-methoxyphenyl)decanoate
CID 134946560
5-(4-methoxyphenyl)pentanamide
CID 134389506
methyl 4-[4-(2-bromoethyl)phenyl]butanoate
CID 174537803
methyl 3-[4-[4-(3-methoxy-3-oxopropyl)phenoxy]phenyl]propanoate
CID 12706785
5-(4-methoxyphenyl)pentanoyl chloride
CID 21497235
5-(4-methoxyphenyl)pentanehydrazide
CID 59015987
N-formyl-5-(4-methoxyphenyl)pentanamide
CID 164557203
methyl 7-(4-methoxyphenyl)-6,6-dimethylheptanoate
CID 68632633
3-[3-(4-methoxyphenyl)propyl-methylamino]propanoic acid
CID 19776427
methyl 4-[4-(3-oxobutyl)phenoxy]butanoate
CID 43378030
bis(4-methoxyphenyl) octanedioate
CID 89115465

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-4-oxobutyl)-bis[3-(4-methoxyphenyl)propyl]-methylazanium?
The IUPAC name of (4-methoxy-4-oxobutyl)-bis[3-(4-methoxyphenyl)propyl]-methylazanium (CID 137445564) is (4-methoxy-4-oxobutyl)-bis[3-(4-methoxyphenyl)propyl]-methylazanium.
What is the SMILES notation for (4-methoxy-4-oxobutyl)-bis[3-(4-methoxyphenyl)propyl]-methylazanium?
The canonical SMILES for (4-methoxy-4-oxobutyl)-bis[3-(4-methoxyphenyl)propyl]-methylazanium is COC(=O)CCC[N+](C)(CCCc1ccc(OC)cc1)CCCc1ccc(OC)cc1.
What is the InChIKey of (4-methoxy-4-oxobutyl)-bis[3-(4-methoxyphenyl)propyl]-methylazanium?
The InChIKey is CHDMZYNWOFBIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38NO4/c1-27(21-7-10-26(28)31-4,19-5-8-22-11-15-24(29-2)16-12-22)20-6-9-23-13-17-25(30-3)18-14-23/h11-18H,5-10,19-21H2,1-4H3/q+1.
What are the key properties of (4-methoxy-4-oxobutyl)-bis[3-(4-methoxyphenyl)propyl]-methylazanium?
(4-methoxy-4-oxobutyl)-bis[3-(4-methoxyphenyl)propyl]-methylazanium has a molecular weight of 428.59 g/mol, XLogP of 4.67, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-4-oxobutyl)-bis[3-(4-methoxyphenyl)propyl]-methylazanium is sourced from PubChem (CID 137445564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).