1,1-dibutyl-2-(N,N-dibutylcarbamimidoyl)guanidine;hydrochloride

C18H40ClN5 — CID 11971743

IUPAC1,1-dibutyl-2-(N,N-dibutylcarbamimidoyl)guanidine;hydrochloride
SMILESCl.[H]/N=C(/N=C(\N)N(CCCC)CCCC)N(CCCC)CCCC
InChIInChI=1S/C18H39N5.ClH/c1-5-9-13-22(14-10-6-2)17(19)21-18(20)23(15-11-7-3)16-12-8-4;/h5-16H2,1-4H3,(H3,19,20,21);1H
InChIKeyFDDKNYAPYWGLSS-UHFFFAOYSA-N
MW362.01 g/mol
LogP4.46
Rot. Bonds12

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

1,1-dibutyl-2-(N,N-dibutylcarbamimidoyl)guanidine;hydrochloride (PubChem CID 11971743) has the molecular formula C18H40ClN5 and a molecular weight of 362.01 g/mol. Its IUPAC name is 1,1-dibutyl-2-(N,N-dibutylcarbamimidoyl)guanidine;hydrochloride.

Molecular Properties

Compound Name1,1-dibutyl-2-(N,N-dibutylcarbamimidoyl)guanidine;hydrochloride
PubChem CID11971743
Molecular FormulaC18H40ClN5
Molecular Weight362.01 g/mol
Exact Mass361.30
IUPAC Name1,1-dibutyl-2-(N,N-dibutylcarbamimidoyl)guanidine;hydrochloride
SMILESCl.[H]/N=C(/N=C(\N)N(CCCC)CCCC)N(CCCC)CCCC
InChIInChI=1S/C18H39N5.ClH/c1-5-9-13-22(14-10-6-2)17(19)21-18(20)23(15-11-7-3)16-12-8-4;/h5-16H2,1-4H3,(H3,19,20,21);1H
InChIKeyFDDKNYAPYWGLSS-UHFFFAOYSA-N
XLogP4.46
TPSA68.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.01
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dibutyl-2-(N,N-dibutylcarbamimidoyl)guanidine;hydrochloride?
The IUPAC name of 1,1-dibutyl-2-(N,N-dibutylcarbamimidoyl)guanidine;hydrochloride (CID 11971743) is 1,1-dibutyl-2-(N,N-dibutylcarbamimidoyl)guanidine;hydrochloride.
What is the SMILES notation for 1,1-dibutyl-2-(N,N-dibutylcarbamimidoyl)guanidine;hydrochloride?
The canonical SMILES for 1,1-dibutyl-2-(N,N-dibutylcarbamimidoyl)guanidine;hydrochloride is Cl.[H]/N=C(/N=C(\N)N(CCCC)CCCC)N(CCCC)CCCC.
What is the InChIKey of 1,1-dibutyl-2-(N,N-dibutylcarbamimidoyl)guanidine;hydrochloride?
The InChIKey is FDDKNYAPYWGLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N5.ClH/c1-5-9-13-22(14-10-6-2)17(19)21-18(20)23(15-11-7-3)16-12-8-4;/h5-16H2,1-4H3,(H3,19,20,21);1H.
What are the key properties of 1,1-dibutyl-2-(N,N-dibutylcarbamimidoyl)guanidine;hydrochloride?
1,1-dibutyl-2-(N,N-dibutylcarbamimidoyl)guanidine;hydrochloride has a molecular weight of 362.01 g/mol, XLogP of 4.46, 12 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,N-dibutylcarbamimidoyl)guanidine;hydrochloride is sourced from PubChem (CID 11971743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).