2-(1,1-dihydroxyoctadecylamino)acetic acid;2-(trimethylazaniumyl)acetate

C25H52N2O6 — CID 129115106

IUPAC2-(1,1-dihydroxyoctadecylamino)acetic acid;2-(trimethylazaniumyl)acetate
SMILESCCCCCCCCCCCCCCCCCC(O)(O)NCC(=O)O.C[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C20H41NO4.C5H11NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24,25)21-18-19(22)23;1-6(2,3)4-5(7)8/h21,24-25H,2-18H2,1H3,(H,22,23);4H2,1-3H3
InChIKeyVYZYSUOWUHOPPH-UHFFFAOYSA-N
MW476.70 g/mol
LogP3.00
Rot. Bonds21

About 2-(1,1-dihydroxyoctadecylamino)acetic acid;2-(trimethylazaniumyl)acetate

2-(1,1-dihydroxyoctadecylamino)acetic acid;2-(trimethylazaniumyl)acetate (PubChem CID 129115106) has the molecular formula C25H52N2O6 and a molecular weight of 476.70 g/mol. Its IUPAC name is 2-(1,1-dihydroxyoctadecylamino)acetic acid;2-(trimethylazaniumyl)acetate.

Molecular Properties

Compound Name2-(1,1-dihydroxyoctadecylamino)acetic acid;2-(trimethylazaniumyl)acetate
PubChem CID129115106
Molecular FormulaC25H52N2O6
Molecular Weight476.70 g/mol
Exact Mass476.38
IUPAC Name2-(1,1-dihydroxyoctadecylamino)acetic acid;2-(trimethylazaniumyl)acetate
SMILESCCCCCCCCCCCCCCCCCC(O)(O)NCC(=O)O.C[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C20H41NO4.C5H11NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24,25)21-18-19(22)23;1-6(2,3)4-5(7)8/h21,24-25H,2-18H2,1H3,(H,22,23);4H2,1-3H3
InChIKeyVYZYSUOWUHOPPH-UHFFFAOYSA-N
XLogP3.00
TPSA129.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.70
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[[(Z)-1,1-dihydroxynonadec-10-enyl]amino]acetic acid
CID 129115111
hexadecanoate;2-(trimethylazaniumyl)acetate
CID 22242455
carboxymethyl(trimethyl)azanium;hexadecanoate
CID 127262286
butane;2-(trimethylazaniumyl)acetate
CID 129220851
butanoic acid;2-(trimethylazaniumyl)acetate
CID 173357806
2-[tri((113C)methyl)azaniumyl]acetate
CID 171379439
3-hydroxy-3-[(trimethylazaniumyl)methyl]octadecanoate
CID 162348852
carboxymethyl-(2-hydroxy-2-methylhexadecyl)-dimethylazanium
CID 88683107
(2S)-2-(2-carboxyethyl)-2-[dodecyl-[2-(trimethylazaniumyl)acetyl]amino]tetradecanoate
CID 87652611
(2R)-2-(2-carboxyethyl)-2-[dodecyl-[2-(trimethylazaniumyl)acetyl]amino]tetradecanoate
CID 87651475
azane;2-(trimethylazaniumyl)acetate
CID 19995695
[2-(carboxymethyl)-2-hydroxytridecyl]-trimethylazanium
CID 176905409

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dihydroxyoctadecylamino)acetic acid;2-(trimethylazaniumyl)acetate?
The IUPAC name of 2-(1,1-dihydroxyoctadecylamino)acetic acid;2-(trimethylazaniumyl)acetate (CID 129115106) is 2-(1,1-dihydroxyoctadecylamino)acetic acid;2-(trimethylazaniumyl)acetate.
What is the SMILES notation for 2-(1,1-dihydroxyoctadecylamino)acetic acid;2-(trimethylazaniumyl)acetate?
The canonical SMILES for 2-(1,1-dihydroxyoctadecylamino)acetic acid;2-(trimethylazaniumyl)acetate is CCCCCCCCCCCCCCCCCC(O)(O)NCC(=O)O.C[N+](C)(C)CC(=O)[O-].
What is the InChIKey of 2-(1,1-dihydroxyoctadecylamino)acetic acid;2-(trimethylazaniumyl)acetate?
The InChIKey is VYZYSUOWUHOPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41NO4.C5H11NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24,25)21-18-19(22)23;1-6(2,3)4-5(7)8/h21,24-25H,2-18H2,1H3,(H,22,23);4H2,1-3H3.
What are the key properties of 2-(1,1-dihydroxyoctadecylamino)acetic acid;2-(trimethylazaniumyl)acetate?
2-(1,1-dihydroxyoctadecylamino)acetic acid;2-(trimethylazaniumyl)acetate has a molecular weight of 476.70 g/mol, XLogP of 3.00, 21 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dihydroxyoctadecylamino)acetic acid;2-(trimethylazaniumyl)acetate is sourced from PubChem (CID 129115106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).