1,1-dibutyl-2-(N'-butylcarbamimidoyl)guanidine;hydrochloride

C14H32ClN5 — CID 14047897

IUPAC1,1-dibutyl-2-(N'-butylcarbamimidoyl)guanidine;hydrochloride
SMILESCCCC/N=C(N)/N=C(\N)N(CCCC)CCCC.Cl
InChIInChI=1S/C14H31N5.ClH/c1-4-7-10-17-13(15)18-14(16)19(11-8-5-2)12-9-6-3;/h4-12H2,1-3H3,(H4,15,16,17,18);1H
InChIKeyFQVPEKPEYWOHOA-UHFFFAOYSA-N
MW305.90 g/mol
LogP2.74
Rot. Bonds9

About 1,1-dibutyl-2-(N'-butylcarbamimidoyl)guanidine;hydrochloride

1,1-dibutyl-2-(N'-butylcarbamimidoyl)guanidine;hydrochloride (PubChem CID 14047897) has the molecular formula C14H32ClN5 and a molecular weight of 305.90 g/mol. Its IUPAC name is 1,1-dibutyl-2-(N'-butylcarbamimidoyl)guanidine;hydrochloride.

Molecular Properties

Compound Name1,1-dibutyl-2-(N'-butylcarbamimidoyl)guanidine;hydrochloride
PubChem CID14047897
Molecular FormulaC14H32ClN5
Molecular Weight305.90 g/mol
Exact Mass305.23
IUPAC Name1,1-dibutyl-2-(N'-butylcarbamimidoyl)guanidine;hydrochloride
SMILESCCCC/N=C(N)/N=C(\N)N(CCCC)CCCC.Cl
InChIInChI=1S/C14H31N5.ClH/c1-4-7-10-17-13(15)18-14(16)19(11-8-5-2)12-9-6-3;/h4-12H2,1-3H3,(H4,15,16,17,18);1H
InChIKeyFQVPEKPEYWOHOA-UHFFFAOYSA-N
XLogP2.74
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.90
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

N,N'-Dibutyltriimidodicarbonic diamide--hydrogen chloride (1/1)
CID 9570960
Biguanide, 1,1-dipentyl-
CID 58403
Guanidine, 3-cyano-1,1-dibutyl-
CID 3024534
Biguanide, 1,1-dibutyl-, monohydrochloride
CID 9570959
Biguanide, 1,1,5-tributyl-, monohydrochloride
CID 9570963
1,1-Dipentylbiguanide
CID 176528677
Bis(diethylamino)methylidene-dibutylazanium;chloride
CID 13127893
6,6-Dimethyl-1-propyl-1,3,5-triazine-2,4-diamine
CID 427467
2-methyl-1-[2-[[(E)-N'-methylcarbamimidoyl]-sec-butyl-amino]ethyl]-1-sec-butyl-guanidine
CID 469977
Bis(dibutylamino)methylidene-dibutylazanium;chloride;hydrochloride
CID 11973843
N,N-Dibutyl-1-carbamimidamidomethanimidamide
CID 58400
1,1-Dibutylbiguanide hydrochloride
CID 71332599

Frequently Asked Questions

What is the IUPAC name of 1,1-dibutyl-2-(N'-butylcarbamimidoyl)guanidine;hydrochloride?
The IUPAC name of 1,1-dibutyl-2-(N'-butylcarbamimidoyl)guanidine;hydrochloride (CID 14047897) is 1,1-dibutyl-2-(N'-butylcarbamimidoyl)guanidine;hydrochloride.
What is the SMILES notation for 1,1-dibutyl-2-(N'-butylcarbamimidoyl)guanidine;hydrochloride?
The canonical SMILES for 1,1-dibutyl-2-(N'-butylcarbamimidoyl)guanidine;hydrochloride is CCCC/N=C(N)/N=C(\N)N(CCCC)CCCC.Cl.
What is the InChIKey of 1,1-dibutyl-2-(N'-butylcarbamimidoyl)guanidine;hydrochloride?
The InChIKey is FQVPEKPEYWOHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N5.ClH/c1-4-7-10-17-13(15)18-14(16)19(11-8-5-2)12-9-6-3;/h4-12H2,1-3H3,(H4,15,16,17,18);1H.
What are the key properties of 1,1-dibutyl-2-(N'-butylcarbamimidoyl)guanidine;hydrochloride?
1,1-dibutyl-2-(N'-butylcarbamimidoyl)guanidine;hydrochloride has a molecular weight of 305.90 g/mol, XLogP of 2.74, 9 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibutyl-2-(N'-butylcarbamimidoyl)guanidine;hydrochloride is sourced from PubChem (CID 14047897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).