2-amino-6-[3-(5-amino-5-carboxypentyl)imidazol-3-ium-1-yl]hexanoic acid

C15H27N4O4+ — CID 25204059

IUPAC2-amino-6-[3-(5-amino-5-carboxypentyl)imidazol-3-ium-1-yl]hexanoic acid
SMILESNC(CCCCn1cc[n+](CCCCC(N)C(=O)O)c1)C(=O)O
InChIInChI=1S/C15H26N4O4/c16-12(14(20)21)5-1-3-7-18-9-10-19(11-18)8-4-2-6-13(17)15(22)23/h9-13H,1-8,16-17H2,(H-,20,21,22,23)/p+1
InChIKeyMOISNZWLLXDVFT-UHFFFAOYSA-O
MW327.40 g/mol
LogP-0.06
Rot. Bonds12

About 2-amino-6-[3-(5-amino-5-carboxypentyl)imidazol-3-ium-1-yl]hexanoic acid

2-amino-6-[3-(5-amino-5-carboxypentyl)imidazol-3-ium-1-yl]hexanoic acid (PubChem CID 25204059) has the molecular formula C15H27N4O4+ and a molecular weight of 327.40 g/mol. Its IUPAC name is 2-amino-6-[3-(5-amino-5-carboxypentyl)imidazol-3-ium-1-yl]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-[3-(5-amino-5-carboxypentyl)imidazol-3-ium-1-yl]hexanoic acid
PubChem CID25204059
Molecular FormulaC15H27N4O4+
Molecular Weight327.40 g/mol
Exact Mass327.20
IUPAC Name2-amino-6-[3-(5-amino-5-carboxypentyl)imidazol-3-ium-1-yl]hexanoic acid
SMILESNC(CCCCn1cc[n+](CCCCC(N)C(=O)O)c1)C(=O)O
InChIInChI=1S/C15H26N4O4/c16-12(14(20)21)5-1-3-7-18-9-10-19(11-18)8-4-2-6-13(17)15(22)23/h9-13H,1-8,16-17H2,(H-,20,21,22,23)/p+1
InChIKeyMOISNZWLLXDVFT-UHFFFAOYSA-O
XLogP-0.06
TPSA135.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-6-[3-(5-amino-6-hydroxyhexyl)imidazol-1-ium-1-yl]hexanoic acid
CID 89210681
1-dodecyl-3-(11-methyldodecyl)imidazol-1-ium
CID 87808430
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901
1-hexadecyl-3-tridecylimidazol-3-ium
CID 87897288
1-dodecyl-3-undecylimidazol-3-ium
CID 87811099
1-octadecyl-3-undecylimidazol-3-ium
CID 87896154
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
1,3-dioctylimidazol-1-ium fluoride
CID 141499000
1-hexadecyl-3-tetradecylimidazol-1-ium bromide
CID 166517209
1,3-dioctylimidazol-1-ium acetate
CID 142550854
(2R,8R)-2,8-diaminononanedioic acid
CID 6994849

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[3-(5-amino-5-carboxypentyl)imidazol-3-ium-1-yl]hexanoic acid?
The IUPAC name of 2-amino-6-[3-(5-amino-5-carboxypentyl)imidazol-3-ium-1-yl]hexanoic acid (CID 25204059) is 2-amino-6-[3-(5-amino-5-carboxypentyl)imidazol-3-ium-1-yl]hexanoic acid.
What is the SMILES notation for 2-amino-6-[3-(5-amino-5-carboxypentyl)imidazol-3-ium-1-yl]hexanoic acid?
The canonical SMILES for 2-amino-6-[3-(5-amino-5-carboxypentyl)imidazol-3-ium-1-yl]hexanoic acid is NC(CCCCn1cc[n+](CCCCC(N)C(=O)O)c1)C(=O)O.
What is the InChIKey of 2-amino-6-[3-(5-amino-5-carboxypentyl)imidazol-3-ium-1-yl]hexanoic acid?
The InChIKey is MOISNZWLLXDVFT-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H26N4O4/c16-12(14(20)21)5-1-3-7-18-9-10-19(11-18)8-4-2-6-13(17)15(22)23/h9-13H,1-8,16-17H2,(H-,20,21,22,23)/p+1.
What are the key properties of 2-amino-6-[3-(5-amino-5-carboxypentyl)imidazol-3-ium-1-yl]hexanoic acid?
2-amino-6-[3-(5-amino-5-carboxypentyl)imidazol-3-ium-1-yl]hexanoic acid has a molecular weight of 327.40 g/mol, XLogP of -0.06, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[3-(5-amino-5-carboxypentyl)imidazol-3-ium-1-yl]hexanoic acid is sourced from PubChem (CID 25204059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).