tris(2-[bis(carboxymethyl)amino]acetic acid);N-tetradecyltetradecan-1-amine

C46H86N4O18 — CID 158230868

IUPACtris(2-[bis(carboxymethyl)amino]acetic acid);N-tetradecyltetradecan-1-amine
SMILESCCCCCCCCCCCCCCNCCCCCCCCCCCCCC.O=C(O)CN(CC(=O)O)CC(=O)O.O=C(O)CN(CC(=O)O)CC(=O)O.O=C(O)CN(CC(=O)O)CC(=O)O
InChIInChI=1S/C28H59N.3C6H9NO6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2;3*8-4(9)1-7(2-5(10)11)3-6(12)13/h29H,3-28H2,1-2H3;3*1-3H2,(H,8,9)(H,10,11)(H,12,13)
InChIKeyGEJFIZUQSOUAMM-UHFFFAOYSA-N
MW983.20 g/mol
LogP5.60
Rot. Bonds44

About tris(2-[bis(carboxymethyl)amino]acetic acid);N-tetradecyltetradecan-1-amine

tris(2-[bis(carboxymethyl)amino]acetic acid);N-tetradecyltetradecan-1-amine (PubChem CID 158230868) has the molecular formula C46H86N4O18 and a molecular weight of 983.20 g/mol. Its IUPAC name is tris(2-[bis(carboxymethyl)amino]acetic acid);N-tetradecyltetradecan-1-amine.

Molecular Properties

Compound Nametris(2-[bis(carboxymethyl)amino]acetic acid);N-tetradecyltetradecan-1-amine
PubChem CID158230868
Molecular FormulaC46H86N4O18
Molecular Weight983.20 g/mol
Exact Mass982.59
IUPAC Nametris(2-[bis(carboxymethyl)amino]acetic acid);N-tetradecyltetradecan-1-amine
SMILESCCCCCCCCCCCCCCNCCCCCCCCCCCCCC.O=C(O)CN(CC(=O)O)CC(=O)O.O=C(O)CN(CC(=O)O)CC(=O)O.O=C(O)CN(CC(=O)O)CC(=O)O
InChIInChI=1S/C28H59N.3C6H9NO6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2;3*8-4(9)1-7(2-5(10)11)3-6(12)13/h29H,3-28H2,1-2H3;3*1-3H2,(H,8,9)(H,10,11)(H,12,13)
InChIKeyGEJFIZUQSOUAMM-UHFFFAOYSA-N
XLogP5.60
TPSA357.45 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds44
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500983.20
LogP ≤ 55.60
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tris(2-[bis(carboxymethyl)amino]acetic acid);N-tetradecyltetradecan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

carbonic acid;N-hexylhexan-1-amine
CID 174995198
2-[butyl-[2-(butylamino)ethyl]amino]acetic acid
CID 102514170
6-(hentetracontylamino)hexanoic acid
CID 146291055
6-(hexylamino)hexanoic acid
CID 18001086
12-(pentylamino)dodecanoic acid
CID 57245176
decanedioic acid;N-hexylhexan-1-amine
CID 88745136
2-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-(tetradecylamino)butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]acetic acid
CID 175074033
13-(hexylamino)tridecanoic acid
CID 21488721
5-(nonylamino)pentanoic acid
CID 134497749
18-[4-(pentatriacontylamino)butylamino]octadecanoic acid
CID 151140565
azane;3-(dodecylamino)propanoic acid
CID 174643455
7-(nonylamino)heptanoic acid;hydrobromide
CID 71399860

Frequently Asked Questions

What is the IUPAC name of tris(2-[bis(carboxymethyl)amino]acetic acid);N-tetradecyltetradecan-1-amine?
The IUPAC name of tris(2-[bis(carboxymethyl)amino]acetic acid);N-tetradecyltetradecan-1-amine (CID 158230868) is tris(2-[bis(carboxymethyl)amino]acetic acid);N-tetradecyltetradecan-1-amine.
What is the SMILES notation for tris(2-[bis(carboxymethyl)amino]acetic acid);N-tetradecyltetradecan-1-amine?
The canonical SMILES for tris(2-[bis(carboxymethyl)amino]acetic acid);N-tetradecyltetradecan-1-amine is CCCCCCCCCCCCCCNCCCCCCCCCCCCCC.O=C(O)CN(CC(=O)O)CC(=O)O.O=C(O)CN(CC(=O)O)CC(=O)O.O=C(O)CN(CC(=O)O)CC(=O)O.
What is the InChIKey of tris(2-[bis(carboxymethyl)amino]acetic acid);N-tetradecyltetradecan-1-amine?
The InChIKey is GEJFIZUQSOUAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H59N.3C6H9NO6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2;3*8-4(9)1-7(2-5(10)11)3-6(12)13/h29H,3-28H2,1-2H3;3*1-3H2,(H,8,9)(H,10,11)(H,12,13).
What are the key properties of tris(2-[bis(carboxymethyl)amino]acetic acid);N-tetradecyltetradecan-1-amine?
tris(2-[bis(carboxymethyl)amino]acetic acid);N-tetradecyltetradecan-1-amine has a molecular weight of 983.20 g/mol, XLogP of 5.60, 44 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-[bis(carboxymethyl)amino]acetic acid);N-tetradecyltetradecan-1-amine is sourced from PubChem (CID 158230868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).