[(2S)-1-amino-6-azaniumyl-1-oxohexan-2-yl]azanium

C6H17N3O+2 — CID 6991973

IUPAC[(2S)-1-amino-6-azaniumyl-1-oxohexan-2-yl]azanium
SMILESNC(=O)[C@@H]([NH3+])CCCC[NH3+]
InChIInChI=1S/C6H15N3O/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H2,9,10)/p+2/t5-/m0/s1
InChIKeyHKXLAGBDJVHRQG-YFKPBYRVSA-P
MW147.22 g/mol
LogP-2.51
Rot. Bonds5

About [(2S)-1-amino-6-azaniumyl-1-oxohexan-2-yl]azanium

[(2S)-1-amino-6-azaniumyl-1-oxohexan-2-yl]azanium (PubChem CID 6991973) has the molecular formula C6H17N3O+2 and a molecular weight of 147.22 g/mol. Its IUPAC name is [(2S)-1-amino-6-azaniumyl-1-oxohexan-2-yl]azanium.

Molecular Properties

Compound Name[(2S)-1-amino-6-azaniumyl-1-oxohexan-2-yl]azanium
PubChem CID6991973
Molecular FormulaC6H17N3O+2
Molecular Weight147.22 g/mol
Exact Mass147.14
IUPAC Name[(2S)-1-amino-6-azaniumyl-1-oxohexan-2-yl]azanium
SMILESNC(=O)[C@@H]([NH3+])CCCC[NH3+]
InChIInChI=1S/C6H15N3O/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H2,9,10)/p+2/t5-/m0/s1
InChIKeyHKXLAGBDJVHRQG-YFKPBYRVSA-P
XLogP-2.51
TPSA98.37 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.22
LogP ≤ 5-2.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,6-bis(azaniumyl)hexanoate
CID 5242389
[(4S)-5-amino-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium
CID 6995104
2-azaniumylpentanedioate;2,6-bis(azaniumyl)hexanoate
CID 158540866
2-[[(2S)-2,6-bis(azaniumyl)hexanoyl]amino]acetate
CID 7022319
(1-amino-3-hydroxy-1-oxopropan-2-yl)azanium
CID 25201551
6-azaniumyl-2-methylhexanoate
CID 58988616
[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]azanium
CID 7271814
[6-azaniumyl-1-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-1-oxohexan-2-yl]azanium
CID 176872402
[(2S)-6-azaniumyl-1-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxohexan-2-yl]azanium
CID 59502438
(6-azaniumyl-1,7-dimethoxy-1,7-dioxoheptan-2-yl)azanium
CID 59280329
21,21-dihydroxyhenicosylazanium chloride
CID 139822452
[(5S)-5-azaniumyl-6-methoxy-6-oxohexyl]-(diaminomethylidene)azanium
CID 9430167

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-6-azaniumyl-1-oxohexan-2-yl]azanium?
The IUPAC name of [(2S)-1-amino-6-azaniumyl-1-oxohexan-2-yl]azanium (CID 6991973) is [(2S)-1-amino-6-azaniumyl-1-oxohexan-2-yl]azanium.
What is the SMILES notation for [(2S)-1-amino-6-azaniumyl-1-oxohexan-2-yl]azanium?
The canonical SMILES for [(2S)-1-amino-6-azaniumyl-1-oxohexan-2-yl]azanium is NC(=O)[C@@H]([NH3+])CCCC[NH3+].
What is the InChIKey of [(2S)-1-amino-6-azaniumyl-1-oxohexan-2-yl]azanium?
The InChIKey is HKXLAGBDJVHRQG-YFKPBYRVSA-P. The full InChI is InChI=1S/C6H15N3O/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H2,9,10)/p+2/t5-/m0/s1.
What are the key properties of [(2S)-1-amino-6-azaniumyl-1-oxohexan-2-yl]azanium?
[(2S)-1-amino-6-azaniumyl-1-oxohexan-2-yl]azanium has a molecular weight of 147.22 g/mol, XLogP of -2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-6-azaniumyl-1-oxohexan-2-yl]azanium is sourced from PubChem (CID 6991973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).