6-[2-[2-[6-[3-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid;hydrochloride

C24H42ClNO6 — CID 164592528

IUPAC6-[2-[2-[6-[3-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid;hydrochloride
SMILESC[C@@H](N)c1cccc(OCCCCCCOCCOCCOCCCCCC(=O)O)c1.Cl
InChIInChI=1S/C24H41NO6.ClH/c1-21(25)22-10-9-11-23(20-22)31-15-8-3-2-6-13-28-16-18-30-19-17-29-14-7-4-5-12-24(26)27;/h9-11,20-21H,2-8,12-19,25H2,1H3,(H,26,27);1H/t21-;/m1./s1
InChIKeyNCSTVOJKAYAIIZ-ZMBIFBSDSA-N
MW476.05 g/mol
LogP4.76
Rot. Bonds21

About 6-[2-[2-[6-[3-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid;hydrochloride

6-[2-[2-[6-[3-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid;hydrochloride (PubChem CID 164592528) has the molecular formula C24H42ClNO6 and a molecular weight of 476.05 g/mol. Its IUPAC name is 6-[2-[2-[6-[3-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid;hydrochloride.

Molecular Properties

Compound Name6-[2-[2-[6-[3-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid;hydrochloride
PubChem CID164592528
Molecular FormulaC24H42ClNO6
Molecular Weight476.05 g/mol
Exact Mass475.27
IUPAC Name6-[2-[2-[6-[3-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid;hydrochloride
SMILESC[C@@H](N)c1cccc(OCCCCCCOCCOCCOCCCCCC(=O)O)c1.Cl
InChIInChI=1S/C24H41NO6.ClH/c1-21(25)22-10-9-11-23(20-22)31-15-8-3-2-6-13-28-16-18-30-19-17-29-14-7-4-5-12-24(26)27;/h9-11,20-21H,2-8,12-19,25H2,1H3,(H,26,27);1H/t21-;/m1./s1
InChIKeyNCSTVOJKAYAIIZ-ZMBIFBSDSA-N
XLogP4.76
TPSA100.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.05
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-[2-[6-[3-[(1S)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoate
CID 164593088
3-[2-[2-[6-[4-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]propanoic acid
CID 164592799
3-[2-[2-[6-[4-(1-aminoethyl)phenoxy]hexoxy]ethoxy]ethoxy]propanoic acid
CID 164592967
5-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]pentanoic acid
CID 164592889
2-[2-[3-[(1S)-1-aminoethyl]phenoxy]ethoxy]ethanol
CID 63367420
methyl 4-[3-(1-aminoethyl)phenoxy]butanoate
CID 60879024
(1R)-1-[3-(2-propoxyethoxy)phenyl]ethanamine
CID 106450340
4-[3-[(1R)-1-aminoethyl]phenoxy]-N-methylbutanamide
CID 78953849
1-[3-(4-methoxybutoxy)phenyl]ethanamine
CID 104646853
(1R)-1-[3-(4-methoxybutoxy)phenyl]ethanamine
CID 104647096
3-[3-[(1S)-1-aminoethyl]phenoxy]-N-cyclopropylpropanamide
CID 63367378
(1S)-1-[3-(2-fluoroethoxy)phenyl]ethanamine
CID 80698499

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[6-[3-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid;hydrochloride?
The IUPAC name of 6-[2-[2-[6-[3-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid;hydrochloride (CID 164592528) is 6-[2-[2-[6-[3-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid;hydrochloride.
What is the SMILES notation for 6-[2-[2-[6-[3-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid;hydrochloride?
The canonical SMILES for 6-[2-[2-[6-[3-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid;hydrochloride is C[C@@H](N)c1cccc(OCCCCCCOCCOCCOCCCCCC(=O)O)c1.Cl.
What is the InChIKey of 6-[2-[2-[6-[3-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid;hydrochloride?
The InChIKey is NCSTVOJKAYAIIZ-ZMBIFBSDSA-N. The full InChI is InChI=1S/C24H41NO6.ClH/c1-21(25)22-10-9-11-23(20-22)31-15-8-3-2-6-13-28-16-18-30-19-17-29-14-7-4-5-12-24(26)27;/h9-11,20-21H,2-8,12-19,25H2,1H3,(H,26,27);1H/t21-;/m1./s1.
What are the key properties of 6-[2-[2-[6-[3-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid;hydrochloride?
6-[2-[2-[6-[3-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid;hydrochloride has a molecular weight of 476.05 g/mol, XLogP of 4.76, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-[6-[3-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid;hydrochloride is sourced from PubChem (CID 164592528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).