[6-(1-aminoethylideneamino)-2-oxohexan-3-yl]azanium

C8H18N3O+ — CID 142367126

IUPAC[6-(1-aminoethylideneamino)-2-oxohexan-3-yl]azanium
SMILESCC(=O)C([NH3+])CCC/N=C(\C)N
InChIInChI=1S/C8H17N3O/c1-6(12)8(10)4-3-5-11-7(2)9/h8H,3-5,10H2,1-2H3,(H2,9,11)/p+1
InChIKeyFMQBPKNKLATFFS-UHFFFAOYSA-O
MW172.25 g/mol
LogP-0.66
Rot. Bonds5

About [6-(1-aminoethylideneamino)-2-oxohexan-3-yl]azanium

[6-(1-aminoethylideneamino)-2-oxohexan-3-yl]azanium (PubChem CID 142367126) has the molecular formula C8H18N3O+ and a molecular weight of 172.25 g/mol. Its IUPAC name is [6-(1-aminoethylideneamino)-2-oxohexan-3-yl]azanium.

Molecular Properties

Compound Name[6-(1-aminoethylideneamino)-2-oxohexan-3-yl]azanium
PubChem CID142367126
Molecular FormulaC8H18N3O+
Molecular Weight172.25 g/mol
Exact Mass172.14
IUPAC Name[6-(1-aminoethylideneamino)-2-oxohexan-3-yl]azanium
SMILESCC(=O)C([NH3+])CCC/N=C(\C)N
InChIInChI=1S/C8H17N3O/c1-6(12)8(10)4-3-5-11-7(2)9/h8H,3-5,10H2,1-2H3,(H2,9,11)/p+1
InChIKeyFMQBPKNKLATFFS-UHFFFAOYSA-O
XLogP-0.66
TPSA83.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Deoxy-methyl-arginine
CID 5287607
1,1'-(5-Oxoheptane-1,4-diyl)diguanidine
CID 87221784
N-(5-Amino-6-oxo-heptyl)-acetamidine
CID 44393463
[(4S)-4-azaniumyl-5-oxoheptyl]-(diaminomethylidene)azanium
CID 146162321
[(4S)-4-azaniumyl-5-oxohexyl]-(diaminomethylidene)azanium
CID 146162325
N'-[(4S)-4-amino-6-fluoro-5-oxohexyl]ethanimidamide
CID 158121163
2-(4-Amino-5-oxohexyl)guanidine
CID 4473079
4-Amino-5-oxohexanimidamide
CID 20765356
N'-[4-(methylamino)-5-oxohexyl]ethanimidamide
CID 21338647
N'-[(5S)-5-amino-6-oxoheptyl]ethanimidamide
CID 53636888
N'-[(5S)-5-amino-7-oxooctyl]ethanimidamide
CID 54238237
2-[(4S)-4-amino-5-oxoheptyl]guanidine
CID 57177633

Frequently Asked Questions

What is the IUPAC name of [6-(1-aminoethylideneamino)-2-oxohexan-3-yl]azanium?
The IUPAC name of [6-(1-aminoethylideneamino)-2-oxohexan-3-yl]azanium (CID 142367126) is [6-(1-aminoethylideneamino)-2-oxohexan-3-yl]azanium.
What is the SMILES notation for [6-(1-aminoethylideneamino)-2-oxohexan-3-yl]azanium?
The canonical SMILES for [6-(1-aminoethylideneamino)-2-oxohexan-3-yl]azanium is CC(=O)C([NH3+])CCC/N=C(\C)N.
What is the InChIKey of [6-(1-aminoethylideneamino)-2-oxohexan-3-yl]azanium?
The InChIKey is FMQBPKNKLATFFS-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H17N3O/c1-6(12)8(10)4-3-5-11-7(2)9/h8H,3-5,10H2,1-2H3,(H2,9,11)/p+1.
What are the key properties of [6-(1-aminoethylideneamino)-2-oxohexan-3-yl]azanium?
[6-(1-aminoethylideneamino)-2-oxohexan-3-yl]azanium has a molecular weight of 172.25 g/mol, XLogP of -0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1-aminoethylideneamino)-2-oxohexan-3-yl]azanium is sourced from PubChem (CID 142367126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).