carboxymethyl-[3-(hexadecan-3-ylamino)propyl]-dimethylazanium

C23H49N2O2+ — CID 87174060

IUPACcarboxymethyl-[3-(hexadecan-3-ylamino)propyl]-dimethylazanium
SMILESCCCCCCCCCCCCCC(CC)NCCC[N+](C)(C)CC(=O)O
InChIInChI=1S/C23H48N2O2/c1-5-7-8-9-10-11-12-13-14-15-16-18-22(6-2)24-19-17-20-25(3,4)21-23(26)27/h22,24H,5-21H2,1-4H3/p+1
InChIKeyRLDXEQIADNRCJK-UHFFFAOYSA-O
MW385.66 g/mol
LogP5.61
Rot. Bonds20

About carboxymethyl-[3-(hexadecan-3-ylamino)propyl]-dimethylazanium

carboxymethyl-[3-(hexadecan-3-ylamino)propyl]-dimethylazanium (PubChem CID 87174060) has the molecular formula C23H49N2O2+ and a molecular weight of 385.66 g/mol. Its IUPAC name is carboxymethyl-[3-(hexadecan-3-ylamino)propyl]-dimethylazanium.

Molecular Properties

Compound Namecarboxymethyl-[3-(hexadecan-3-ylamino)propyl]-dimethylazanium
PubChem CID87174060
Molecular FormulaC23H49N2O2+
Molecular Weight385.66 g/mol
Exact Mass385.38
IUPAC Namecarboxymethyl-[3-(hexadecan-3-ylamino)propyl]-dimethylazanium
SMILESCCCCCCCCCCCCCC(CC)NCCC[N+](C)(C)CC(=O)O
InChIInChI=1S/C23H48N2O2/c1-5-7-8-9-10-11-12-13-14-15-16-18-22(6-2)24-19-17-20-25(3,4)21-23(26)27/h22,24H,5-21H2,1-4H3/p+1
InChIKeyRLDXEQIADNRCJK-UHFFFAOYSA-O
XLogP5.61
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.66
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

carboxymethyl-docosyl-dimethylazanium
CID 21149404
carboxymethyl-hexadecyl-dimethylazanium chloride
CID 21069695
N-tridecylpentadecan-3-amine
CID 88820168
2-(heptadecan-3-ylamino)acetic acid
CID 19902938
carboxymethyl-[3-[2-[4-[1-[3-[carboxymethyl(dimethyl)azaniumyl]propylamino]-1-oxotetradecan-2-yl]oxyphenoxy]tetradecanoylamino]propyl]-dimethylazanium
CID 132582979
4-(decylamino)dodecanoic acid
CID 19918566
carboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium hydroxide
CID 21150963
N-pentylheptan-3-amine
CID 63944300
carboxymethyl-dimethyl-(3-tetradecylperoxypropyl)azanium
CID 57255272
N-hexan-3-ylhexan-1-amine
CID 62117591
3-(propylamino)octanoic acid
CID 65236030
carboxymethyl-diethyl-[3-(hydroxyamino)pentadecyl]azanium
CID 90268615

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-[3-(hexadecan-3-ylamino)propyl]-dimethylazanium?
The IUPAC name of carboxymethyl-[3-(hexadecan-3-ylamino)propyl]-dimethylazanium (CID 87174060) is carboxymethyl-[3-(hexadecan-3-ylamino)propyl]-dimethylazanium.
What is the SMILES notation for carboxymethyl-[3-(hexadecan-3-ylamino)propyl]-dimethylazanium?
The canonical SMILES for carboxymethyl-[3-(hexadecan-3-ylamino)propyl]-dimethylazanium is CCCCCCCCCCCCCC(CC)NCCC[N+](C)(C)CC(=O)O.
What is the InChIKey of carboxymethyl-[3-(hexadecan-3-ylamino)propyl]-dimethylazanium?
The InChIKey is RLDXEQIADNRCJK-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H48N2O2/c1-5-7-8-9-10-11-12-13-14-15-16-18-22(6-2)24-19-17-20-25(3,4)21-23(26)27/h22,24H,5-21H2,1-4H3/p+1.
What are the key properties of carboxymethyl-[3-(hexadecan-3-ylamino)propyl]-dimethylazanium?
carboxymethyl-[3-(hexadecan-3-ylamino)propyl]-dimethylazanium has a molecular weight of 385.66 g/mol, XLogP of 5.61, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-[3-(hexadecan-3-ylamino)propyl]-dimethylazanium is sourced from PubChem (CID 87174060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).