1,1-dimethyl-3-(N'-pentylcarbamimidoyl)guanidine;hydrochloride

C9H22ClN5 — CID 176524917

IUPAC1,1-dimethyl-3-(N'-pentylcarbamimidoyl)guanidine;hydrochloride
SMILESCl.[H]/N=C(/N/C(N)=N/CCCCC)N(C)C
InChIInChI=1S/C9H21N5.ClH/c1-4-5-6-7-12-8(10)13-9(11)14(2)3;/h4-7H2,1-3H3,(H4,10,11,12,13);1H
InChIKeySDTAORIRZCGREK-UHFFFAOYSA-N
MW235.76 g/mol
LogP1.00
Rot. Bonds4

About 1,1-dimethyl-3-(N'-pentylcarbamimidoyl)guanidine;hydrochloride

1,1-dimethyl-3-(N'-pentylcarbamimidoyl)guanidine;hydrochloride (PubChem CID 176524917) has the molecular formula C9H22ClN5 and a molecular weight of 235.76 g/mol. Its IUPAC name is 1,1-dimethyl-3-(N'-pentylcarbamimidoyl)guanidine;hydrochloride.

Molecular Properties

Compound Name1,1-dimethyl-3-(N'-pentylcarbamimidoyl)guanidine;hydrochloride
PubChem CID176524917
Molecular FormulaC9H22ClN5
Molecular Weight235.76 g/mol
Exact Mass235.16
IUPAC Name1,1-dimethyl-3-(N'-pentylcarbamimidoyl)guanidine;hydrochloride
SMILESCl.[H]/N=C(/N/C(N)=N/CCCCC)N(C)C
InChIInChI=1S/C9H21N5.ClH/c1-4-5-6-7-12-8(10)13-9(11)14(2)3;/h4-7H2,1-3H3,(H4,10,11,12,13);1H
InChIKeySDTAORIRZCGREK-UHFFFAOYSA-N
XLogP1.00
TPSA77.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.76
LogP ≤ 51.00
H-Bond Donors ≤ 53
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

1-carbamimidoyl-2-hexylguanidine
CID 176518657
2-butyl-1-carbamimidoylguanidine;hydrogen peroxide;hydrochloride
CID 176535329
1-[N'-[8-[[amino-[(N'-hexylcarbamimidoyl)amino]methylidene]amino]octyl]carbamimidoyl]-2-hexylguanidine
CID 90672033
1-[N'-[4-[[amino-[(N'-nonylcarbamimidoyl)amino]methylidene]amino]butyl]carbamimidoyl]-2-nonylguanidine
CID 90672025
1-carbamimidamido-2-hexylguanidine
CID 176532426
2-butyl-1-carbamimidoylguanidine;dihydroxy(dioxo)chromium;hydrochloride
CID 176527980
CID 176522224
CID 176522224
2-butyl-1-carbamimidoylguanidine;cyanic acid;hydrochloride
CID 176524968
N-(N'-dodecylcarbamimidoyl)-4-methylpiperazine-1-carboximidamide;hydrochloride
CID 176533213
acetyl chloride;2-butyl-1-carbamimidoylguanidine;hydrochloride
CID 176521105
2-butyl-1-carbamimidoylguanidine;oxetane;hydrochloride
CID 176532485
(N'-hexylcarbamimidoyl)urea
CID 87601330

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-(N'-pentylcarbamimidoyl)guanidine;hydrochloride?
The IUPAC name of 1,1-dimethyl-3-(N'-pentylcarbamimidoyl)guanidine;hydrochloride (CID 176524917) is 1,1-dimethyl-3-(N'-pentylcarbamimidoyl)guanidine;hydrochloride.
What is the SMILES notation for 1,1-dimethyl-3-(N'-pentylcarbamimidoyl)guanidine;hydrochloride?
The canonical SMILES for 1,1-dimethyl-3-(N'-pentylcarbamimidoyl)guanidine;hydrochloride is Cl.[H]/N=C(/N/C(N)=N/CCCCC)N(C)C.
What is the InChIKey of 1,1-dimethyl-3-(N'-pentylcarbamimidoyl)guanidine;hydrochloride?
The InChIKey is SDTAORIRZCGREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N5.ClH/c1-4-5-6-7-12-8(10)13-9(11)14(2)3;/h4-7H2,1-3H3,(H4,10,11,12,13);1H.
What are the key properties of 1,1-dimethyl-3-(N'-pentylcarbamimidoyl)guanidine;hydrochloride?
1,1-dimethyl-3-(N'-pentylcarbamimidoyl)guanidine;hydrochloride has a molecular weight of 235.76 g/mol, XLogP of 1.00, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-(N'-pentylcarbamimidoyl)guanidine;hydrochloride is sourced from PubChem (CID 176524917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).