carbonic acid;1-methyl-1-(pentylideneamino)guanidine

C8H18N4O3 — CID 129017295

IUPACcarbonic acid;1-methyl-1-(pentylideneamino)guanidine
SMILESO=C(O)O.[H]/N=C(\N)N(C)N=CCCCC
InChIInChI=1S/C7H16N4.CH2O3/c1-3-4-5-6-10-11(2)7(8)9;2-1(3)4/h6H,3-5H2,1-2H3,(H3,8,9);(H2,2,3,4)
InChIKeyFKJYBPIDQYPSED-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.21
Rot. Bonds4

About carbonic acid;1-methyl-1-(pentylideneamino)guanidine

carbonic acid;1-methyl-1-(pentylideneamino)guanidine (PubChem CID 129017295) has the molecular formula C8H18N4O3 and a molecular weight of 218.26 g/mol. Its IUPAC name is carbonic acid;1-methyl-1-(pentylideneamino)guanidine.

Molecular Properties

Compound Namecarbonic acid;1-methyl-1-(pentylideneamino)guanidine
PubChem CID129017295
Molecular FormulaC8H18N4O3
Molecular Weight218.26 g/mol
Exact Mass218.14
IUPAC Namecarbonic acid;1-methyl-1-(pentylideneamino)guanidine
SMILESO=C(O)O.[H]/N=C(\N)N(C)N=CCCCC
InChIInChI=1S/C7H16N4.CH2O3/c1-3-4-5-6-10-11(2)7(8)9;2-1(3)4/h6H,3-5H2,1-2H3,(H3,8,9);(H2,2,3,4)
InChIKeyFKJYBPIDQYPSED-UHFFFAOYSA-N
XLogP1.21
TPSA123.00 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.21
H-Bond Donors ≤ 54
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

acetic acid;1-dodecyl-1-methylguanidine
CID 23124067
1-(ethylideneamino)-1-methylguanidine;hydrochloride
CID 129017623
[carbamimidoyl(methyl)amino] octadecanoate
CID 141088289
acetic acid;1,1-dioctylguanidine
CID 71338115
N-pentylideneethanimidamide
CID 153377709
2-[carbamimidoyl(methyl)amino]acetic acid;carbonic acid
CID 87214776
2-[carbamimidoyl(methyl)amino]acetic acid;formic acid
CID 10285829
1-carbamimidoyl-1-[(E)-1-oxoheptan-2-ylideneamino]guanidine
CID 91623146
1-butyl-1-hydroxyguanidine
CID 55288777
N-carbamimidoyl-N-cyanooctadecanamide
CID 154089236
N-carbamimidoyl-N-carbamoyldodecanamide
CID 154094348
[2-[carbamimidoyl(methyl)amino]acetyl] (Z)-docos-13-enoate
CID 87580175

Frequently Asked Questions

What is the IUPAC name of carbonic acid;1-methyl-1-(pentylideneamino)guanidine?
The IUPAC name of carbonic acid;1-methyl-1-(pentylideneamino)guanidine (CID 129017295) is carbonic acid;1-methyl-1-(pentylideneamino)guanidine.
What is the SMILES notation for carbonic acid;1-methyl-1-(pentylideneamino)guanidine?
The canonical SMILES for carbonic acid;1-methyl-1-(pentylideneamino)guanidine is O=C(O)O.[H]/N=C(\N)N(C)N=CCCCC.
What is the InChIKey of carbonic acid;1-methyl-1-(pentylideneamino)guanidine?
The InChIKey is FKJYBPIDQYPSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N4.CH2O3/c1-3-4-5-6-10-11(2)7(8)9;2-1(3)4/h6H,3-5H2,1-2H3,(H3,8,9);(H2,2,3,4).
What are the key properties of carbonic acid;1-methyl-1-(pentylideneamino)guanidine?
carbonic acid;1-methyl-1-(pentylideneamino)guanidine has a molecular weight of 218.26 g/mol, XLogP of 1.21, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;1-methyl-1-(pentylideneamino)guanidine is sourced from PubChem (CID 129017295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).