2-[bis[1-(tridecylamino)ethyl]amino]acetic acid

C32H67N3O2 — CID 101326174

IUPAC2-[bis[1-(tridecylamino)ethyl]amino]acetic acid
SMILESCCCCCCCCCCCCCNC(C)N(CC(=O)O)C(C)NCCCCCCCCCCCCC
InChIInChI=1S/C32H67N3O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-33-30(3)35(29-32(36)37)31(4)34-28-26-24-22-20-18-16-14-12-10-8-6-2/h30-31,33-34H,5-29H2,1-4H3,(H,36,37)
InChIKeyIBTXFKZBXJKMKR-UHFFFAOYSA-N
MW525.91 g/mol
LogP8.87
Rot. Bonds30

About 2-[bis[1-(tridecylamino)ethyl]amino]acetic acid

2-[bis[1-(tridecylamino)ethyl]amino]acetic acid (PubChem CID 101326174) has the molecular formula C32H67N3O2 and a molecular weight of 525.91 g/mol. Its IUPAC name is 2-[bis[1-(tridecylamino)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[bis[1-(tridecylamino)ethyl]amino]acetic acid
PubChem CID101326174
Molecular FormulaC32H67N3O2
Molecular Weight525.91 g/mol
Exact Mass525.52
IUPAC Name2-[bis[1-(tridecylamino)ethyl]amino]acetic acid
SMILESCCCCCCCCCCCCCNC(C)N(CC(=O)O)C(C)NCCCCCCCCCCCCC
InChIInChI=1S/C32H67N3O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-33-30(3)35(29-32(36)37)31(4)34-28-26-24-22-20-18-16-14-12-10-8-6-2/h30-31,33-34H,5-29H2,1-4H3,(H,36,37)
InChIKeyIBTXFKZBXJKMKR-UHFFFAOYSA-N
XLogP8.87
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.91
LogP ≤ 58.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[di(heptadecan-2-yl)amino]acetic acid
CID 87864248
3-(undecylamino)butanoic acid
CID 57087674
2-(hexadecylamino)propanoic acid
CID 15919803
(2S)-2-(octadecylamino)propanoic acid
CID 54367434
octadecanoic acid;N-propan-2-ylpentadecan-1-amine
CID 174971030
1-N',1-N'-dimethyl-1-N-octadecylethane-1,1-diamine
CID 87986507
1-N-hexadecyl-1-N',1-N'-dimethylethane-1,1-diamine
CID 174359421
1-N',1-N'-dimethyl-1-N-pentylethane-1,1-diamine;icosane
CID 174394237
tris(2-[bis(carboxymethyl)amino]acetic acid);N-tetradecyltetradecan-1-amine
CID 158230868
CID 162321120
CID 162321120
2-(pentylamino)propanoic acid
CID 43467235
1-N',1-N'-diethyl-1-N-octadecylethane-1,1-diamine
CID 139642317

Frequently Asked Questions

What is the IUPAC name of 2-[bis[1-(tridecylamino)ethyl]amino]acetic acid?
The IUPAC name of 2-[bis[1-(tridecylamino)ethyl]amino]acetic acid (CID 101326174) is 2-[bis[1-(tridecylamino)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[bis[1-(tridecylamino)ethyl]amino]acetic acid?
The canonical SMILES for 2-[bis[1-(tridecylamino)ethyl]amino]acetic acid is CCCCCCCCCCCCCNC(C)N(CC(=O)O)C(C)NCCCCCCCCCCCCC.
What is the InChIKey of 2-[bis[1-(tridecylamino)ethyl]amino]acetic acid?
The InChIKey is IBTXFKZBXJKMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H67N3O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-33-30(3)35(29-32(36)37)31(4)34-28-26-24-22-20-18-16-14-12-10-8-6-2/h30-31,33-34H,5-29H2,1-4H3,(H,36,37).
What are the key properties of 2-[bis[1-(tridecylamino)ethyl]amino]acetic acid?
2-[bis[1-(tridecylamino)ethyl]amino]acetic acid has a molecular weight of 525.91 g/mol, XLogP of 8.87, 30 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[1-(tridecylamino)ethyl]amino]acetic acid is sourced from PubChem (CID 101326174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).