2-[2-hydroxyethyl-[5-[4-[(4-octoxyphenyl)diazenyl]phenoxy]pentyl]amino]ethanol

C29H45N3O4 — CID 101231376

IUPAC2-[2-hydroxyethyl-[5-[4-[(4-octoxyphenyl)diazenyl]phenoxy]pentyl]amino]ethanol
SMILESCCCCCCCCOc1ccc(/N=N/c2ccc(OCCCCCN(CCO)CCO)cc2)cc1
InChIInChI=1S/C29H45N3O4/c1-2-3-4-5-6-9-24-35-28-15-11-26(12-16-28)30-31-27-13-17-29(18-14-27)36-25-10-7-8-19-32(20-22-33)21-23-34/h11-18,33-34H,2-10,19-25H2,1H3/b31-30+
InChIKeyZGQIGJLKQUIYRT-NVQSTNCTSA-N
MW499.70 g/mol
LogP6.68
Rot. Bonds21

About 2-[2-hydroxyethyl-[5-[4-[(4-octoxyphenyl)diazenyl]phenoxy]pentyl]amino]ethanol

2-[2-hydroxyethyl-[5-[4-[(4-octoxyphenyl)diazenyl]phenoxy]pentyl]amino]ethanol (PubChem CID 101231376) has the molecular formula C29H45N3O4 and a molecular weight of 499.70 g/mol. Its IUPAC name is 2-[2-hydroxyethyl-[5-[4-[(4-octoxyphenyl)diazenyl]phenoxy]pentyl]amino]ethanol.

Molecular Properties

Compound Name2-[2-hydroxyethyl-[5-[4-[(4-octoxyphenyl)diazenyl]phenoxy]pentyl]amino]ethanol
PubChem CID101231376
Molecular FormulaC29H45N3O4
Molecular Weight499.70 g/mol
Exact Mass499.34
IUPAC Name2-[2-hydroxyethyl-[5-[4-[(4-octoxyphenyl)diazenyl]phenoxy]pentyl]amino]ethanol
SMILESCCCCCCCCOc1ccc(/N=N/c2ccc(OCCCCCN(CCO)CCO)cc2)cc1
InChIInChI=1S/C29H45N3O4/c1-2-3-4-5-6-9-24-35-28-15-11-26(12-16-28)30-31-27-13-17-29(18-14-27)36-25-10-7-8-19-32(20-22-33)21-23-34/h11-18,33-34H,2-10,19-25H2,1H3/b31-30+
InChIKeyZGQIGJLKQUIYRT-NVQSTNCTSA-N
XLogP6.68
TPSA86.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.70
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 2-[2-hydroxyethyl-[5-[4-[(4-octoxyphenyl)diazenyl]phenoxy]pentyl]amino]ethanol with MolForge

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Related Compounds

4-[[4-[7-[bis(2-hydroxyethyl)amino]heptoxy]phenyl]diazenyl]benzonitrile
CID 102123942
bis(4-heptoxyphenyl)diazene
CID 13087198
(4-butoxyphenyl)-[4-[8-[4-[(4-butoxyphenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 101490875
4-[(4-octadecoxyphenyl)diazenyl]phenol
CID 136734796
4-[[4-[3-[bis(2-hydroxyethyl)amino]propoxy]phenyl]diazenyl]benzonitrile
CID 102123938
1-ethyl-4-hexoxybenzene;2-[2-hydroxyethyl(propyl)amino]ethanol
CID 143268101
(4-hexadecoxyphenyl)-(4-methylphenyl)diazene
CID 102454987
phenyl-(4-undecoxyphenyl)diazene
CID 162717560
10-[4-[[4-(10-hydroxydecoxy)phenyl]diazenyl]phenoxy]decan-1-ol
CID 100941913
6-[4-[[4-(6-hydroxyhexoxy)phenyl]diazenyl]phenoxy]hexan-1-ol
CID 44604101
(4-chlorophenyl)-(4-hexadecoxyphenyl)diazene
CID 102454986
CID 136836012
CID 136836012

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxyethyl-[5-[4-[(4-octoxyphenyl)diazenyl]phenoxy]pentyl]amino]ethanol?
The IUPAC name of 2-[2-hydroxyethyl-[5-[4-[(4-octoxyphenyl)diazenyl]phenoxy]pentyl]amino]ethanol (CID 101231376) is 2-[2-hydroxyethyl-[5-[4-[(4-octoxyphenyl)diazenyl]phenoxy]pentyl]amino]ethanol.
What is the SMILES notation for 2-[2-hydroxyethyl-[5-[4-[(4-octoxyphenyl)diazenyl]phenoxy]pentyl]amino]ethanol?
The canonical SMILES for 2-[2-hydroxyethyl-[5-[4-[(4-octoxyphenyl)diazenyl]phenoxy]pentyl]amino]ethanol is CCCCCCCCOc1ccc(/N=N/c2ccc(OCCCCCN(CCO)CCO)cc2)cc1.
What is the InChIKey of 2-[2-hydroxyethyl-[5-[4-[(4-octoxyphenyl)diazenyl]phenoxy]pentyl]amino]ethanol?
The InChIKey is ZGQIGJLKQUIYRT-NVQSTNCTSA-N. The full InChI is InChI=1S/C29H45N3O4/c1-2-3-4-5-6-9-24-35-28-15-11-26(12-16-28)30-31-27-13-17-29(18-14-27)36-25-10-7-8-19-32(20-22-33)21-23-34/h11-18,33-34H,2-10,19-25H2,1H3/b31-30+.
What are the key properties of 2-[2-hydroxyethyl-[5-[4-[(4-octoxyphenyl)diazenyl]phenoxy]pentyl]amino]ethanol?
2-[2-hydroxyethyl-[5-[4-[(4-octoxyphenyl)diazenyl]phenoxy]pentyl]amino]ethanol has a molecular weight of 499.70 g/mol, XLogP of 6.68, 21 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxyethyl-[5-[4-[(4-octoxyphenyl)diazenyl]phenoxy]pentyl]amino]ethanol is sourced from PubChem (CID 101231376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).