4-[4-[4-[(2S,3R)-4-[3,4-bis(4-morpholin-4-ium-4-ylbutoxy)phenyl]-2,3-dimethylbutyl]-2-(4-morpholin-4-ium-4-ylbutoxy)phenoxy]butyl]morpholin-4-ium

C50H86N4O8+4 — CID 59159885

IUPAC4-[4-[4-[(2S,3R)-4-[3,4-bis(4-morpholin-4-ium-4-ylbutoxy)phenyl]-2,3-dimethylbutyl]-2-(4-morpholin-4-ium-4-ylbutoxy)phenoxy]butyl]morpholin-4-ium
SMILESC[C@H](Cc1ccc(OCCCC[NH+]2CCOCC2)c(OCCCC[NH+]2CCOCC2)c1)[C@@H](C)Cc1ccc(OCCCC[NH+]2CCOCC2)c(OCCCC[NH+]2CCOCC2)c1
InChIInChI=1S/C50H82N4O8/c1-43(39-45-11-13-47(59-27-7-3-15-51-19-31-55-32-20-51)49(41-45)61-29-9-5-17-53-23-35-57-36-24-53)44(2)40-46-12-14-48(60-28-8-4-16-52-21-33-56-34-22-52)50(42-46)62-30-10-6-18-54-25-37-58-38-26-54/h11-14,41-44H,3-10,15-40H2,1-2H3/p+4/t43-,44+
InChIKeyRAYBWJWTEFHOEY-PIYFIQLCSA-R
MW871.26 g/mol
LogP1.04
Rot. Bonds29

About 4-[4-[4-[(2S,3R)-4-[3,4-bis(4-morpholin-4-ium-4-ylbutoxy)phenyl]-2,3-dimethylbutyl]-2-(4-morpholin-4-ium-4-ylbutoxy)phenoxy]butyl]morpholin-4-ium

4-[4-[4-[(2S,3R)-4-[3,4-bis(4-morpholin-4-ium-4-ylbutoxy)phenyl]-2,3-dimethylbutyl]-2-(4-morpholin-4-ium-4-ylbutoxy)phenoxy]butyl]morpholin-4-ium (PubChem CID 59159885) has the molecular formula C50H86N4O8+4 and a molecular weight of 871.26 g/mol. Its IUPAC name is 4-[4-[4-[(2S,3R)-4-[3,4-bis(4-morpholin-4-ium-4-ylbutoxy)phenyl]-2,3-dimethylbutyl]-2-(4-morpholin-4-ium-4-ylbutoxy)phenoxy]butyl]morpholin-4-ium.

Molecular Properties

Compound Name4-[4-[4-[(2S,3R)-4-[3,4-bis(4-morpholin-4-ium-4-ylbutoxy)phenyl]-2,3-dimethylbutyl]-2-(4-morpholin-4-ium-4-ylbutoxy)phenoxy]butyl]morpholin-4-ium
PubChem CID59159885
Molecular FormulaC50H86N4O8+4
Molecular Weight871.26 g/mol
Exact Mass870.64
IUPAC Name4-[4-[4-[(2S,3R)-4-[3,4-bis(4-morpholin-4-ium-4-ylbutoxy)phenyl]-2,3-dimethylbutyl]-2-(4-morpholin-4-ium-4-ylbutoxy)phenoxy]butyl]morpholin-4-ium
SMILESC[C@H](Cc1ccc(OCCCC[NH+]2CCOCC2)c(OCCCC[NH+]2CCOCC2)c1)[C@@H](C)Cc1ccc(OCCCC[NH+]2CCOCC2)c(OCCCC[NH+]2CCOCC2)c1
InChIInChI=1S/C50H82N4O8/c1-43(39-45-11-13-47(59-27-7-3-15-51-19-31-55-32-20-51)49(41-45)61-29-9-5-17-53-23-35-57-36-24-53)44(2)40-46-12-14-48(60-28-8-4-16-52-21-33-56-34-22-52)50(42-46)62-30-10-6-18-54-25-37-58-38-26-54/h11-14,41-44H,3-10,15-40H2,1-2H3/p+4/t43-,44+
InChIKeyRAYBWJWTEFHOEY-PIYFIQLCSA-R
XLogP1.04
TPSA91.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms62
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500871.26
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[4-[4-[(2S,3R)-4-[3,4-bis(4-morpholin-4-ium-4-ylbutoxy)phenyl]-2,3-dimethylbutyl]-2-(4-morpholin-4-ium-4-ylbutoxy)phenoxy]butyl]morpholin-4-ium with MolForge

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Launch Full Analysis

Related Compounds

3-ethoxy-4-(4-morpholin-4-ium-4-ylbutoxy)benzaldehyde
CID 2200126
4-[4-[4-[(2S,3R)-4-[3,4-bis(4-morpholin-4-ylbutoxy)phenyl]-2,3-dimethylbutyl]-2-(4-morpholin-4-ylbutoxy)phenoxy]butyl]morpholine;4-(4-chlorobutyl)morpholine;4-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol
CID 160762550
4-[4-(4-methoxy-2-prop-2-enylphenoxy)butyl]morpholin-4-ium
CID 2299379
1-(3,4-dipropoxyphenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8660333
4-[4-(4-morpholin-4-ium-4-ylbutoxy)phenyl]butan-2-one
CID 7379640
4-[3-[3-[(2S)-butan-2-yl]oxyphenoxy]propyl]morpholin-4-ium
CID 7379563
4-[2-(4-chloro-2-methylphenoxy)ethyl]morpholin-4-ium
CID 7460476
1-(3-morpholin-4-ium-4-ylpropyl)-3-(2-propoxyphenyl)thiourea
CID 8683726
4-[2-[2-[(2R)-butan-2-yl]phenoxy]ethyl]morpholin-4-ium
CID 7381404
4-[2-(2-chloro-5-methylphenoxy)ethyl]morpholin-4-ium
CID 7460466
1-(3-ethoxy-4-pentoxyphenyl)propan-2-amine
CID 54929069
4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene
CID 515707

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(2S,3R)-4-[3,4-bis(4-morpholin-4-ium-4-ylbutoxy)phenyl]-2,3-dimethylbutyl]-2-(4-morpholin-4-ium-4-ylbutoxy)phenoxy]butyl]morpholin-4-ium?
The IUPAC name of 4-[4-[4-[(2S,3R)-4-[3,4-bis(4-morpholin-4-ium-4-ylbutoxy)phenyl]-2,3-dimethylbutyl]-2-(4-morpholin-4-ium-4-ylbutoxy)phenoxy]butyl]morpholin-4-ium (CID 59159885) is 4-[4-[4-[(2S,3R)-4-[3,4-bis(4-morpholin-4-ium-4-ylbutoxy)phenyl]-2,3-dimethylbutyl]-2-(4-morpholin-4-ium-4-ylbutoxy)phenoxy]butyl]morpholin-4-ium.
What is the SMILES notation for 4-[4-[4-[(2S,3R)-4-[3,4-bis(4-morpholin-4-ium-4-ylbutoxy)phenyl]-2,3-dimethylbutyl]-2-(4-morpholin-4-ium-4-ylbutoxy)phenoxy]butyl]morpholin-4-ium?
The canonical SMILES for 4-[4-[4-[(2S,3R)-4-[3,4-bis(4-morpholin-4-ium-4-ylbutoxy)phenyl]-2,3-dimethylbutyl]-2-(4-morpholin-4-ium-4-ylbutoxy)phenoxy]butyl]morpholin-4-ium is C[C@H](Cc1ccc(OCCCC[NH+]2CCOCC2)c(OCCCC[NH+]2CCOCC2)c1)[C@@H](C)Cc1ccc(OCCCC[NH+]2CCOCC2)c(OCCCC[NH+]2CCOCC2)c1.
What is the InChIKey of 4-[4-[4-[(2S,3R)-4-[3,4-bis(4-morpholin-4-ium-4-ylbutoxy)phenyl]-2,3-dimethylbutyl]-2-(4-morpholin-4-ium-4-ylbutoxy)phenoxy]butyl]morpholin-4-ium?
The InChIKey is RAYBWJWTEFHOEY-PIYFIQLCSA-R. The full InChI is InChI=1S/C50H82N4O8/c1-43(39-45-11-13-47(59-27-7-3-15-51-19-31-55-32-20-51)49(41-45)61-29-9-5-17-53-23-35-57-36-24-53)44(2)40-46-12-14-48(60-28-8-4-16-52-21-33-56-34-22-52)50(42-46)62-30-10-6-18-54-25-37-58-38-26-54/h11-14,41-44H,3-10,15-40H2,1-2H3/p+4/t43-,44+.
What are the key properties of 4-[4-[4-[(2S,3R)-4-[3,4-bis(4-morpholin-4-ium-4-ylbutoxy)phenyl]-2,3-dimethylbutyl]-2-(4-morpholin-4-ium-4-ylbutoxy)phenoxy]butyl]morpholin-4-ium?
4-[4-[4-[(2S,3R)-4-[3,4-bis(4-morpholin-4-ium-4-ylbutoxy)phenyl]-2,3-dimethylbutyl]-2-(4-morpholin-4-ium-4-ylbutoxy)phenoxy]butyl]morpholin-4-ium has a molecular weight of 871.26 g/mol, XLogP of 1.04, 29 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(2S,3R)-4-[3,4-bis(4-morpholin-4-ium-4-ylbutoxy)phenyl]-2,3-dimethylbutyl]-2-(4-morpholin-4-ium-4-ylbutoxy)phenoxy]butyl]morpholin-4-ium is sourced from PubChem (CID 59159885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).