(6-hydroxyhexanoylamino)-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[(6-hydroxyhexanoylamino)-dimethylazaniumyl]propoxy]phenyl]propan-2-yl]phenoxy]propyl]-dimethylazanium

C37H62N4O8+2 — CID 140789795

IUPAC(6-hydroxyhexanoylamino)-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[(6-hydroxyhexanoylamino)-dimethylazaniumyl]propoxy]phenyl]propan-2-yl]phenoxy]propyl]-dimethylazanium
SMILESCC(C)(c1ccc(OCC(O)C[N+](C)(C)NC(=O)CCCCCO)cc1)c1ccc(OCC(O)C[N+](C)(C)NC(=O)CCCCCO)cc1
InChIInChI=1S/C37H60N4O8/c1-37(2,29-15-19-33(20-16-29)48-27-31(44)25-40(3,4)38-35(46)13-9-7-11-23-42)30-17-21-34(22-18-30)49-28-32(45)26-41(5,6)39-36(47)14-10-8-12-24-43/h15-22,31-32,42-45H,7-14,23-28H2,1-6H3/p+2
InChIKeyVAWPXEHUNACLAA-UHFFFAOYSA-P
MW690.92 g/mol
LogP2.81
Rot. Bonds24

About (6-hydroxyhexanoylamino)-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[(6-hydroxyhexanoylamino)-dimethylazaniumyl]propoxy]phenyl]propan-2-yl]phenoxy]propyl]-dimethylazanium

(6-hydroxyhexanoylamino)-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[(6-hydroxyhexanoylamino)-dimethylazaniumyl]propoxy]phenyl]propan-2-yl]phenoxy]propyl]-dimethylazanium (PubChem CID 140789795) has the molecular formula C37H62N4O8+2 and a molecular weight of 690.92 g/mol. Its IUPAC name is (6-hydroxyhexanoylamino)-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[(6-hydroxyhexanoylamino)-dimethylazaniumyl]propoxy]phenyl]propan-2-yl]phenoxy]propyl]-dimethylazanium.

Molecular Properties

Compound Name(6-hydroxyhexanoylamino)-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[(6-hydroxyhexanoylamino)-dimethylazaniumyl]propoxy]phenyl]propan-2-yl]phenoxy]propyl]-dimethylazanium
PubChem CID140789795
Molecular FormulaC37H62N4O8+2
Molecular Weight690.92 g/mol
Exact Mass690.46
IUPAC Name(6-hydroxyhexanoylamino)-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[(6-hydroxyhexanoylamino)-dimethylazaniumyl]propoxy]phenyl]propan-2-yl]phenoxy]propyl]-dimethylazanium
SMILESCC(C)(c1ccc(OCC(O)C[N+](C)(C)NC(=O)CCCCCO)cc1)c1ccc(OCC(O)C[N+](C)(C)NC(=O)CCCCCO)cc1
InChIInChI=1S/C37H60N4O8/c1-37(2,29-15-19-33(20-16-29)48-27-31(44)25-40(3,4)38-35(46)13-9-7-11-23-42)30-17-21-34(22-18-30)49-28-32(45)26-41(5,6)39-36(47)14-10-8-12-24-43/h15-22,31-32,42-45H,7-14,23-28H2,1-6H3/p+2
InChIKeyVAWPXEHUNACLAA-UHFFFAOYSA-P
XLogP2.81
TPSA157.58 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.92
LogP ≤ 52.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-5-[4-[2-[4-(2-hydroxy-4-oxopentoxy)phenyl]propan-2-yl]phenoxy]pentan-2-one
CID 22981470
4-[3-[4-[2-[4-[3-(4-formylphenoxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]benzaldehyde
CID 100967393
3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane
CID 158124726
(2S)-1-[4-[2-[4-[(2S)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
CID 92974246
(2S)-1-[4-[2-[4-[(2R)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
CID 92974245
1,3-bis[4-[2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 20661045
1-ethenoxy-3-[4-[2-[4-(3-ethenoxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 69463791
3-[4-[2-[4-(2-hydroxyhexoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol
CID 91252951
(2R)-3-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol
CID 89411073
1-chloro-3-[4-[2-[4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;3-[4-[2-[4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-1-ol;dihydrate
CID 159321153
1-N',6-N'-bis[2-(4-tert-butylphenoxy)acetyl]hexanedihydrazide
CID 3322788
actinium;3-[4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol
CID 59110852

Frequently Asked Questions

What is the IUPAC name of (6-hydroxyhexanoylamino)-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[(6-hydroxyhexanoylamino)-dimethylazaniumyl]propoxy]phenyl]propan-2-yl]phenoxy]propyl]-dimethylazanium?
The IUPAC name of (6-hydroxyhexanoylamino)-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[(6-hydroxyhexanoylamino)-dimethylazaniumyl]propoxy]phenyl]propan-2-yl]phenoxy]propyl]-dimethylazanium (CID 140789795) is (6-hydroxyhexanoylamino)-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[(6-hydroxyhexanoylamino)-dimethylazaniumyl]propoxy]phenyl]propan-2-yl]phenoxy]propyl]-dimethylazanium.
What is the SMILES notation for (6-hydroxyhexanoylamino)-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[(6-hydroxyhexanoylamino)-dimethylazaniumyl]propoxy]phenyl]propan-2-yl]phenoxy]propyl]-dimethylazanium?
The canonical SMILES for (6-hydroxyhexanoylamino)-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[(6-hydroxyhexanoylamino)-dimethylazaniumyl]propoxy]phenyl]propan-2-yl]phenoxy]propyl]-dimethylazanium is CC(C)(c1ccc(OCC(O)C[N+](C)(C)NC(=O)CCCCCO)cc1)c1ccc(OCC(O)C[N+](C)(C)NC(=O)CCCCCO)cc1.
What is the InChIKey of (6-hydroxyhexanoylamino)-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[(6-hydroxyhexanoylamino)-dimethylazaniumyl]propoxy]phenyl]propan-2-yl]phenoxy]propyl]-dimethylazanium?
The InChIKey is VAWPXEHUNACLAA-UHFFFAOYSA-P. The full InChI is InChI=1S/C37H60N4O8/c1-37(2,29-15-19-33(20-16-29)48-27-31(44)25-40(3,4)38-35(46)13-9-7-11-23-42)30-17-21-34(22-18-30)49-28-32(45)26-41(5,6)39-36(47)14-10-8-12-24-43/h15-22,31-32,42-45H,7-14,23-28H2,1-6H3/p+2.
What are the key properties of (6-hydroxyhexanoylamino)-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[(6-hydroxyhexanoylamino)-dimethylazaniumyl]propoxy]phenyl]propan-2-yl]phenoxy]propyl]-dimethylazanium?
(6-hydroxyhexanoylamino)-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[(6-hydroxyhexanoylamino)-dimethylazaniumyl]propoxy]phenyl]propan-2-yl]phenoxy]propyl]-dimethylazanium has a molecular weight of 690.92 g/mol, XLogP of 2.81, 24 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxyhexanoylamino)-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[(6-hydroxyhexanoylamino)-dimethylazaniumyl]propoxy]phenyl]propan-2-yl]phenoxy]propyl]-dimethylazanium is sourced from PubChem (CID 140789795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).