1-[N'-[6-[[amino-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;hydrochloride

C26H57ClN10 — CID 18968508

IUPAC1-[N'-[6-[[amino-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;hydrochloride
SMILESCCCCC(CC)C/N=C(\N)N/C(N)=N/CCCCCC/N=C(\N)N/C(N)=N/CC(CC)CCCC.Cl
InChIInChI=1S/C26H56N10.ClH/c1-5-9-15-21(7-3)19-33-25(29)35-23(27)31-17-13-11-12-14-18-32-24(28)36-26(30)34-20-22(8-4)16-10-6-2;/h21-22H,5-20H2,1-4H3,(H5,27,29,31,33,35)(H5,28,30,32,34,36);1H
InChIKeyJEPAQYCCAYFOBU-UHFFFAOYSA-N
MW545.27 g/mol
LogP3.84
Rot. Bonds19

About 1-[N'-[6-[[amino-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;hydrochloride

1-[N'-[6-[[amino-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;hydrochloride (PubChem CID 18968508) has the molecular formula C26H57ClN10 and a molecular weight of 545.27 g/mol. Its IUPAC name is 1-[N'-[6-[[amino-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;hydrochloride.

Molecular Properties

Compound Name1-[N'-[6-[[amino-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;hydrochloride
PubChem CID18968508
Molecular FormulaC26H57ClN10
Molecular Weight545.27 g/mol
Exact Mass544.45
IUPAC Name1-[N'-[6-[[amino-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;hydrochloride
SMILESCCCCC(CC)C/N=C(\N)N/C(N)=N/CCCCCC/N=C(\N)N/C(N)=N/CC(CC)CCCC.Cl
InChIInChI=1S/C26H56N10.ClH/c1-5-9-15-21(7-3)19-33-25(29)35-23(27)31-17-13-11-12-14-18-32-24(28)36-26(30)34-20-22(8-4)16-10-6-2;/h21-22H,5-20H2,1-4H3,(H5,27,29,31,33,35)(H5,28,30,32,34,36);1H
InChIKeyJEPAQYCCAYFOBU-UHFFFAOYSA-N
XLogP3.84
TPSA177.58 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.27
LogP ≤ 53.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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'}

Analyze 1-[N'-[6-[[amino-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;hydrochloride with MolForge

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Related Compounds

N-[N'-[6-[[amino-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-N'-(2-ethylhexyl)methanimidamide
CID 87517335
1-carbamimidoyl-2-(2-ethylhexyl)guanidine;hydrochloride
CID 176518157
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
2-[6-[[amino-[1-(2-ethylhexylamino)ethenylamino]methylidene]amino]hexyl]-1-[1-(2-ethylhexylamino)ethenyl]guanidine
CID 59483424
2-(2-ethylhexyl)-1-(2-methoxyethyl)guanidine;hydroiodide
CID 110925196
2-(2-ethylhexyl)-1-(1-methoxypropan-2-yl)guanidine
CID 111022536
2-[(5S)-5-butyldodecyl]guanidine
CID 155411805
(N'-hexylcarbamimidoyl)urea
CID 87601330
4-[[amino-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]-N'-[N'-(2-ethylhexyl)carbamimidoyl]piperidine-1-carboximidamide
CID 176680172
1-N',9-N'-bis[N'-(2-ethylhexyl)carbamimidoyl]nonanediimidamide
CID 140591662
heptan-1-amine;1-(N'-methylcarbamimidoyl)-2-(7-methyloctyl)guanidine
CID 155716609

Frequently Asked Questions

What is the IUPAC name of 1-[N'-[6-[[amino-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;hydrochloride?
The IUPAC name of 1-[N'-[6-[[amino-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;hydrochloride (CID 18968508) is 1-[N'-[6-[[amino-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;hydrochloride.
What is the SMILES notation for 1-[N'-[6-[[amino-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;hydrochloride?
The canonical SMILES for 1-[N'-[6-[[amino-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;hydrochloride is CCCCC(CC)C/N=C(\N)N/C(N)=N/CCCCCC/N=C(\N)N/C(N)=N/CC(CC)CCCC.Cl.
What is the InChIKey of 1-[N'-[6-[[amino-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;hydrochloride?
The InChIKey is JEPAQYCCAYFOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H56N10.ClH/c1-5-9-15-21(7-3)19-33-25(29)35-23(27)31-17-13-11-12-14-18-32-24(28)36-26(30)34-20-22(8-4)16-10-6-2;/h21-22H,5-20H2,1-4H3,(H5,27,29,31,33,35)(H5,28,30,32,34,36);1H.
What are the key properties of 1-[N'-[6-[[amino-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;hydrochloride?
1-[N'-[6-[[amino-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;hydrochloride has a molecular weight of 545.27 g/mol, XLogP of 3.84, 19 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N'-[6-[[amino-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;hydrochloride is sourced from PubChem (CID 18968508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).