2-butyl-2-[dodecyl-[2-[dodecyl(2-hydroxyethyl)amino]ethyl]amino]heptanoic acid

C39H80N2O3 — CID 129286364

IUPAC2-butyl-2-[dodecyl-[2-[dodecyl(2-hydroxyethyl)amino]ethyl]amino]heptanoic acid
SMILESCCCCCCCCCCCCN(CCO)CCN(CCCCCCCCCCCC)C(CCCC)(CCCCC)C(=O)O
InChIInChI=1S/C39H80N2O3/c1-5-9-13-15-17-19-21-23-25-28-32-40(36-37-42)34-35-41(33-29-26-24-22-20-18-16-14-10-6-2)39(38(43)44,30-12-8-4)31-27-11-7-3/h42H,5-37H2,1-4H3,(H,43,44)
InChIKeyFABBPYFBOUGOFT-UHFFFAOYSA-N
MW625.08 g/mol
LogP11.02
Rot. Bonds36

About 2-butyl-2-[dodecyl-[2-[dodecyl(2-hydroxyethyl)amino]ethyl]amino]heptanoic acid

2-butyl-2-[dodecyl-[2-[dodecyl(2-hydroxyethyl)amino]ethyl]amino]heptanoic acid (PubChem CID 129286364) has the molecular formula C39H80N2O3 and a molecular weight of 625.08 g/mol. Its IUPAC name is 2-butyl-2-[dodecyl-[2-[dodecyl(2-hydroxyethyl)amino]ethyl]amino]heptanoic acid.

Molecular Properties

Compound Name2-butyl-2-[dodecyl-[2-[dodecyl(2-hydroxyethyl)amino]ethyl]amino]heptanoic acid
PubChem CID129286364
Molecular FormulaC39H80N2O3
Molecular Weight625.08 g/mol
Exact Mass624.62
IUPAC Name2-butyl-2-[dodecyl-[2-[dodecyl(2-hydroxyethyl)amino]ethyl]amino]heptanoic acid
SMILESCCCCCCCCCCCCN(CCO)CCN(CCCCCCCCCCCC)C(CCCC)(CCCCC)C(=O)O
InChIInChI=1S/C39H80N2O3/c1-5-9-13-15-17-19-21-23-25-28-32-40(36-37-42)34-35-41(33-29-26-24-22-20-18-16-14-10-6-2)39(38(43)44,30-12-8-4)31-27-11-7-3/h42H,5-37H2,1-4H3,(H,43,44)
InChIKeyFABBPYFBOUGOFT-UHFFFAOYSA-N
XLogP11.02
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.08
LogP ≤ 511.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[dodecyl(octadecyl)amino]-2-octadecylpentanedioic acid
CID 175329642
(2S)-2-(didodecylamino)-2-octylpentanedioic acid
CID 175737801
2-[2-hydroxyethyl(octacosyl)amino]ethanol
CID 18358549
2-[2-hydroxyethyl(icosyl)amino]ethanol
CID 14389687
2-(dimethylamino)-2-octadecylicosanoic acid
CID 141120188
2-[2-hydroxyethyl(octadecyl)amino]ethanol;hydrochloride
CID 22999610
2-[butyl(2-hydroxyethyl)amino]ethanol;2-[2-hydroxyethyl(octadecyl)amino]ethanol
CID 161305073
2-[bis(2-hydroxyethyl)amino]ethanol;N,N-dipentylpentan-1-amine
CID 158613342
2-[6-[decyl(3-hydroxypropyl)amino]hexyl]-2-propylpropanedioic acid
CID 175979651
docosanoic acid;2-[2-hydroxyethyl(tetradecyl)amino]ethanol
CID 158369485
2-[heptadecyl(2-hydroxyethyl)amino]ethanol;octadecanoic acid
CID 90146098
2-[2-hydroxyethyl(icosyl)amino]ethanol;tetradecanoic acid
CID 158492988

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-[dodecyl-[2-[dodecyl(2-hydroxyethyl)amino]ethyl]amino]heptanoic acid?
The IUPAC name of 2-butyl-2-[dodecyl-[2-[dodecyl(2-hydroxyethyl)amino]ethyl]amino]heptanoic acid (CID 129286364) is 2-butyl-2-[dodecyl-[2-[dodecyl(2-hydroxyethyl)amino]ethyl]amino]heptanoic acid.
What is the SMILES notation for 2-butyl-2-[dodecyl-[2-[dodecyl(2-hydroxyethyl)amino]ethyl]amino]heptanoic acid?
The canonical SMILES for 2-butyl-2-[dodecyl-[2-[dodecyl(2-hydroxyethyl)amino]ethyl]amino]heptanoic acid is CCCCCCCCCCCCN(CCO)CCN(CCCCCCCCCCCC)C(CCCC)(CCCCC)C(=O)O.
What is the InChIKey of 2-butyl-2-[dodecyl-[2-[dodecyl(2-hydroxyethyl)amino]ethyl]amino]heptanoic acid?
The InChIKey is FABBPYFBOUGOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H80N2O3/c1-5-9-13-15-17-19-21-23-25-28-32-40(36-37-42)34-35-41(33-29-26-24-22-20-18-16-14-10-6-2)39(38(43)44,30-12-8-4)31-27-11-7-3/h42H,5-37H2,1-4H3,(H,43,44).
What are the key properties of 2-butyl-2-[dodecyl-[2-[dodecyl(2-hydroxyethyl)amino]ethyl]amino]heptanoic acid?
2-butyl-2-[dodecyl-[2-[dodecyl(2-hydroxyethyl)amino]ethyl]amino]heptanoic acid has a molecular weight of 625.08 g/mol, XLogP of 11.02, 36 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-[dodecyl-[2-[dodecyl(2-hydroxyethyl)amino]ethyl]amino]heptanoic acid is sourced from PubChem (CID 129286364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).