carboxymethyl-diethyl-[3-(hydroxyamino)pentadecyl]azanium

C21H45N2O3+ — CID 90268615

IUPACcarboxymethyl-diethyl-[3-(hydroxyamino)pentadecyl]azanium
SMILESCCCCCCCCCCCCC(CC[N+](CC)(CC)CC(=O)O)NO
InChIInChI=1S/C21H44N2O3/c1-4-7-8-9-10-11-12-13-14-15-16-20(22-26)17-18-23(5-2,6-3)19-21(24)25/h20,22,26H,4-19H2,1-3H3/p+1
InChIKeyJDCCBIUACQDLAG-UHFFFAOYSA-O
MW373.60 g/mol
LogP4.98
Rot. Bonds19

About carboxymethyl-diethyl-[3-(hydroxyamino)pentadecyl]azanium

carboxymethyl-diethyl-[3-(hydroxyamino)pentadecyl]azanium (PubChem CID 90268615) has the molecular formula C21H45N2O3+ and a molecular weight of 373.60 g/mol. Its IUPAC name is carboxymethyl-diethyl-[3-(hydroxyamino)pentadecyl]azanium.

Molecular Properties

Compound Namecarboxymethyl-diethyl-[3-(hydroxyamino)pentadecyl]azanium
PubChem CID90268615
Molecular FormulaC21H45N2O3+
Molecular Weight373.60 g/mol
Exact Mass373.34
IUPAC Namecarboxymethyl-diethyl-[3-(hydroxyamino)pentadecyl]azanium
SMILESCCCCCCCCCCCCC(CC[N+](CC)(CC)CC(=O)O)NO
InChIInChI=1S/C21H44N2O3/c1-4-7-8-9-10-11-12-13-14-15-16-20(22-26)17-18-23(5-2,6-3)19-21(24)25/h20,22,26H,4-19H2,1-3H3/p+1
InChIKeyJDCCBIUACQDLAG-UHFFFAOYSA-O
XLogP4.98
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.60
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[diethyl-[3-(hydroxyamino)pentadecyl]azaniumyl]acetate
CID 123524087
carboxymethyl-[3-(hexadecan-3-ylamino)propyl]-dimethylazanium
CID 87174060
(3S)-3-acetamidononanoic acid
CID 2195186
2-carboxyethyl-diethyl-(2-hydroxyoctyl)azanium
CID 101276731
tetracosan-7-ylcarbamic acid
CID 174971308
carboxymethyl-docosyl-dimethylazanium
CID 21149404
carboxymethyl-bis(prop-2-enyl)-undecylazanium
CID 101084862
carboxymethyl-hexadecyl-dimethylazanium chloride
CID 21069695
2-(heptadecan-3-ylamino)acetic acid
CID 19902938
carboxymethyl-(2-hydroxyethyl)-(2-hydroxytetradecyl)-methylazanium
CID 101399726
trimethyl-[3-(prop-2-enoylamino)pentadecyl]azanium
CID 141026004
acetic acid;tridecan-2-ol
CID 71339808

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-diethyl-[3-(hydroxyamino)pentadecyl]azanium?
The IUPAC name of carboxymethyl-diethyl-[3-(hydroxyamino)pentadecyl]azanium (CID 90268615) is carboxymethyl-diethyl-[3-(hydroxyamino)pentadecyl]azanium.
What is the SMILES notation for carboxymethyl-diethyl-[3-(hydroxyamino)pentadecyl]azanium?
The canonical SMILES for carboxymethyl-diethyl-[3-(hydroxyamino)pentadecyl]azanium is CCCCCCCCCCCCC(CC[N+](CC)(CC)CC(=O)O)NO.
What is the InChIKey of carboxymethyl-diethyl-[3-(hydroxyamino)pentadecyl]azanium?
The InChIKey is JDCCBIUACQDLAG-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H44N2O3/c1-4-7-8-9-10-11-12-13-14-15-16-20(22-26)17-18-23(5-2,6-3)19-21(24)25/h20,22,26H,4-19H2,1-3H3/p+1.
What are the key properties of carboxymethyl-diethyl-[3-(hydroxyamino)pentadecyl]azanium?
carboxymethyl-diethyl-[3-(hydroxyamino)pentadecyl]azanium has a molecular weight of 373.60 g/mol, XLogP of 4.98, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-diethyl-[3-(hydroxyamino)pentadecyl]azanium is sourced from PubChem (CID 90268615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).