[1-butoxy-5-[(N,N'-dimethylcarbamimidoyl)amino]-1-oxopentan-2-yl]azanium

C12H27N4O2+ — CID 58636345

IUPAC[1-butoxy-5-[(N,N'-dimethylcarbamimidoyl)amino]-1-oxopentan-2-yl]azanium
SMILESCCCCOC(=O)C([NH3+])CCCN/C(=N/C)NC
InChIInChI=1S/C12H26N4O2/c1-4-5-9-18-11(17)10(13)7-6-8-16-12(14-2)15-3/h10H,4-9,13H2,1-3H3,(H2,14,15,16)/p+1
InChIKeyQDMXDFOZSIDMBQ-UHFFFAOYSA-O
MW259.37 g/mol
LogP-0.48
Rot. Bonds8

About [1-butoxy-5-[(N,N'-dimethylcarbamimidoyl)amino]-1-oxopentan-2-yl]azanium

[1-butoxy-5-[(N,N'-dimethylcarbamimidoyl)amino]-1-oxopentan-2-yl]azanium (PubChem CID 58636345) has the molecular formula C12H27N4O2+ and a molecular weight of 259.37 g/mol. Its IUPAC name is [1-butoxy-5-[(N,N'-dimethylcarbamimidoyl)amino]-1-oxopentan-2-yl]azanium.

Molecular Properties

Compound Name[1-butoxy-5-[(N,N'-dimethylcarbamimidoyl)amino]-1-oxopentan-2-yl]azanium
PubChem CID58636345
Molecular FormulaC12H27N4O2+
Molecular Weight259.37 g/mol
Exact Mass259.21
IUPAC Name[1-butoxy-5-[(N,N'-dimethylcarbamimidoyl)amino]-1-oxopentan-2-yl]azanium
SMILESCCCCOC(=O)C([NH3+])CCCN/C(=N/C)NC
InChIInChI=1S/C12H26N4O2/c1-4-5-9-18-11(17)10(13)7-6-8-16-12(14-2)15-3/h10H,4-9,13H2,1-3H3,(H2,14,15,16)/p+1
InChIKeyQDMXDFOZSIDMBQ-UHFFFAOYSA-O
XLogP-0.48
TPSA90.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-(3-butoxypropyl)-2,3-dimethylguanidine
CID 110914191
(2S)-2-(butanoylamino)-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoic acid
CID 158304088
1-butyl-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111150099
2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]-N-[2-[2-oxo-2-(pentylamino)ethyl]sulfanylethyl]pentanamide
CID 122498401
5-[(N,N'-dimethylcarbamimidoyl)amino]-N-methylpentanamide
CID 170258094
[(1R)-1-carboxy-4-[(N'-methylcarbamimidoyl)amino]butyl]azanium
CID 138397877
1-(3-butoxypropyl)-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111240887
ethyl 4-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]butanoate;hydroiodide
CID 111943374
N-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111239506
3-[(N,N'-dimethylcarbamimidoyl)amino]-N-propylpropanamide
CID 110917952
1-(3,3-diethoxypropyl)-2,3-dimethylguanidine
CID 100673098
[5-[[amino(azaniumyl)methyl]amino]-1-oxo-1-(tetradecylamino)pentan-2-yl]azanium dichloride
CID 175685044

Frequently Asked Questions

What is the IUPAC name of [1-butoxy-5-[(N,N'-dimethylcarbamimidoyl)amino]-1-oxopentan-2-yl]azanium?
The IUPAC name of [1-butoxy-5-[(N,N'-dimethylcarbamimidoyl)amino]-1-oxopentan-2-yl]azanium (CID 58636345) is [1-butoxy-5-[(N,N'-dimethylcarbamimidoyl)amino]-1-oxopentan-2-yl]azanium.
What is the SMILES notation for [1-butoxy-5-[(N,N'-dimethylcarbamimidoyl)amino]-1-oxopentan-2-yl]azanium?
The canonical SMILES for [1-butoxy-5-[(N,N'-dimethylcarbamimidoyl)amino]-1-oxopentan-2-yl]azanium is CCCCOC(=O)C([NH3+])CCCN/C(=N/C)NC.
What is the InChIKey of [1-butoxy-5-[(N,N'-dimethylcarbamimidoyl)amino]-1-oxopentan-2-yl]azanium?
The InChIKey is QDMXDFOZSIDMBQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H26N4O2/c1-4-5-9-18-11(17)10(13)7-6-8-16-12(14-2)15-3/h10H,4-9,13H2,1-3H3,(H2,14,15,16)/p+1.
What are the key properties of [1-butoxy-5-[(N,N'-dimethylcarbamimidoyl)amino]-1-oxopentan-2-yl]azanium?
[1-butoxy-5-[(N,N'-dimethylcarbamimidoyl)amino]-1-oxopentan-2-yl]azanium has a molecular weight of 259.37 g/mol, XLogP of -0.48, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-butoxy-5-[(N,N'-dimethylcarbamimidoyl)amino]-1-oxopentan-2-yl]azanium is sourced from PubChem (CID 58636345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).