2-hydroxy-5-[1-hydroxy-2-[methyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]benzaldehyde;2-(hydroxymethyl)-4-[1-hydroxy-2-[methyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenol;methane

C54H84N2O8 — CID 160694667

IUPAC2-hydroxy-5-[1-hydroxy-2-[methyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]benzaldehyde;2-(hydroxymethyl)-4-[1-hydroxy-2-[methyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenol;methane
SMILESC.C.CN(CCCCCCOCCCCc1ccccc1)CC(O)c1ccc(O)c(C=O)c1.CN(CCCCCCOCCCCc1ccccc1)CC(O)c1ccc(O)c(CO)c1
InChIInChI=1S/C26H39NO4.C26H37NO4.2CH4/c2*1-27(20-26(30)23-14-15-25(29)24(19-23)21-28)16-8-2-3-9-17-31-18-10-7-13-22-11-5-4-6-12-22;;/h4-6,11-12,14-15,19,26,28-30H,2-3,7-10,13,16-18,20-21H2,1H3;4-6,11-12,14-15,19,21,26,29-30H,2-3,7-10,13,16-18,20H2,1H3;2*1H4
InChIKeyRPVQAXUIWMQRBH-UHFFFAOYSA-N
MW889.27 g/mol
LogP10.49
Rot. Bonds32

About 2-hydroxy-5-[1-hydroxy-2-[methyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]benzaldehyde;2-(hydroxymethyl)-4-[1-hydroxy-2-[methyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenol;methane

2-hydroxy-5-[1-hydroxy-2-[methyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]benzaldehyde;2-(hydroxymethyl)-4-[1-hydroxy-2-[methyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenol;methane (PubChem CID 160694667) has the molecular formula C54H84N2O8 and a molecular weight of 889.27 g/mol. Its IUPAC name is 2-hydroxy-5-[1-hydroxy-2-[methyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]benzaldehyde;2-(hydroxymethyl)-4-[1-hydroxy-2-[methyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenol;methane.

Molecular Properties

Compound Name2-hydroxy-5-[1-hydroxy-2-[methyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]benzaldehyde;2-(hydroxymethyl)-4-[1-hydroxy-2-[methyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenol;methane
PubChem CID160694667
Molecular FormulaC54H84N2O8
Molecular Weight889.27 g/mol
Exact Mass888.62
IUPAC Name2-hydroxy-5-[1-hydroxy-2-[methyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]benzaldehyde;2-(hydroxymethyl)-4-[1-hydroxy-2-[methyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenol;methane
SMILESC.C.CN(CCCCCCOCCCCc1ccccc1)CC(O)c1ccc(O)c(C=O)c1.CN(CCCCCCOCCCCc1ccccc1)CC(O)c1ccc(O)c(CO)c1
InChIInChI=1S/C26H39NO4.C26H37NO4.2CH4/c2*1-27(20-26(30)23-14-15-25(29)24(19-23)21-28)16-8-2-3-9-17-31-18-10-7-13-22-11-5-4-6-12-22;;/h4-6,11-12,14-15,19,26,28-30H,2-3,7-10,13,16-18,20-21H2,1H3;4-6,11-12,14-15,19,21,26,29-30H,2-3,7-10,13,16-18,20H2,1H3;2*1H4
InChIKeyRPVQAXUIWMQRBH-UHFFFAOYSA-N
XLogP10.49
TPSA143.16 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds32
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.27
LogP ≤ 510.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-(hydroxymethyl)-4-[1-hydroxy-2-[methyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenol;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 160924403
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 5152
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;propanoic acid
CID 174982135
sodium;hydride;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 175593239
4-[2-[[1,1-dideuterio-6-(4-phenylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 59142201
3-[3-[7-[benzyl-[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]heptoxy]propyl]benzenesulfonamide
CID 69201211
4-[2-[benzyl-[6-(4-cyclohexa-1,5-dien-1-ylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 131974290
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;2-methylnaphthalen-1-ol
CID 123745405
(E)-3-(4-bromophenyl)prop-2-enoic acid;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 10211565
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;2-hydroxynaphthalene-1-carboxylic acid
CID 10145468
5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 146566102
bis(2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol);1-hydroxynaphthalene-2-carboxylic acid
CID 130302088

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[1-hydroxy-2-[methyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]benzaldehyde;2-(hydroxymethyl)-4-[1-hydroxy-2-[methyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenol;methane?
The IUPAC name of 2-hydroxy-5-[1-hydroxy-2-[methyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]benzaldehyde;2-(hydroxymethyl)-4-[1-hydroxy-2-[methyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenol;methane (CID 160694667) is 2-hydroxy-5-[1-hydroxy-2-[methyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]benzaldehyde;2-(hydroxymethyl)-4-[1-hydroxy-2-[methyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenol;methane.
What is the SMILES notation for 2-hydroxy-5-[1-hydroxy-2-[methyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]benzaldehyde;2-(hydroxymethyl)-4-[1-hydroxy-2-[methyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenol;methane?
The canonical SMILES for 2-hydroxy-5-[1-hydroxy-2-[methyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]benzaldehyde;2-(hydroxymethyl)-4-[1-hydroxy-2-[methyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenol;methane is C.C.CN(CCCCCCOCCCCc1ccccc1)CC(O)c1ccc(O)c(C=O)c1.CN(CCCCCCOCCCCc1ccccc1)CC(O)c1ccc(O)c(CO)c1.
What is the InChIKey of 2-hydroxy-5-[1-hydroxy-2-[methyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]benzaldehyde;2-(hydroxymethyl)-4-[1-hydroxy-2-[methyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenol;methane?
The InChIKey is RPVQAXUIWMQRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO4.C26H37NO4.2CH4/c2*1-27(20-26(30)23-14-15-25(29)24(19-23)21-28)16-8-2-3-9-17-31-18-10-7-13-22-11-5-4-6-12-22;;/h4-6,11-12,14-15,19,26,28-30H,2-3,7-10,13,16-18,20-21H2,1H3;4-6,11-12,14-15,19,21,26,29-30H,2-3,7-10,13,16-18,20H2,1H3;2*1H4.
What are the key properties of 2-hydroxy-5-[1-hydroxy-2-[methyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]benzaldehyde;2-(hydroxymethyl)-4-[1-hydroxy-2-[methyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenol;methane?
2-hydroxy-5-[1-hydroxy-2-[methyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]benzaldehyde;2-(hydroxymethyl)-4-[1-hydroxy-2-[methyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenol;methane has a molecular weight of 889.27 g/mol, XLogP of 10.49, 32 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[1-hydroxy-2-[methyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]benzaldehyde;2-(hydroxymethyl)-4-[1-hydroxy-2-[methyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenol;methane is sourced from PubChem (CID 160694667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).