2-[6-[[amino-[1-(2-ethylhexylamino)ethenylamino]methylidene]amino]hexyl]-1-[1-(2-ethylhexylamino)ethenyl]guanidine

C28H58N8 — CID 59483424

IUPAC2-[6-[[amino-[1-(2-ethylhexylamino)ethenylamino]methylidene]amino]hexyl]-1-[1-(2-ethylhexylamino)ethenyl]guanidine
SMILESC=C(NCC(CC)CCCC)N/C(N)=N/CCCCCC/N=C(\N)NC(=C)NCC(CC)CCCC
InChIInChI=1S/C28H58N8/c1-7-11-17-25(9-3)21-33-23(5)35-27(29)31-19-15-13-14-16-20-32-28(30)36-24(6)34-22-26(10-4)18-12-8-2/h25-26,33-34H,5-22H2,1-4H3,(H3,29,31,35)(H3,30,32,36)
InChIKeyVFEVFTSOHOZSCW-UHFFFAOYSA-N
MW506.83 g/mol
LogP4.91
Rot. Bonds23

About 2-[6-[[amino-[1-(2-ethylhexylamino)ethenylamino]methylidene]amino]hexyl]-1-[1-(2-ethylhexylamino)ethenyl]guanidine

2-[6-[[amino-[1-(2-ethylhexylamino)ethenylamino]methylidene]amino]hexyl]-1-[1-(2-ethylhexylamino)ethenyl]guanidine (PubChem CID 59483424) has the molecular formula C28H58N8 and a molecular weight of 506.83 g/mol. Its IUPAC name is 2-[6-[[amino-[1-(2-ethylhexylamino)ethenylamino]methylidene]amino]hexyl]-1-[1-(2-ethylhexylamino)ethenyl]guanidine.

Molecular Properties

Compound Name2-[6-[[amino-[1-(2-ethylhexylamino)ethenylamino]methylidene]amino]hexyl]-1-[1-(2-ethylhexylamino)ethenyl]guanidine
PubChem CID59483424
Molecular FormulaC28H58N8
Molecular Weight506.83 g/mol
Exact Mass506.48
IUPAC Name2-[6-[[amino-[1-(2-ethylhexylamino)ethenylamino]methylidene]amino]hexyl]-1-[1-(2-ethylhexylamino)ethenyl]guanidine
SMILESC=C(NCC(CC)CCCC)N/C(N)=N/CCCCCC/N=C(\N)NC(=C)NCC(CC)CCCC
InChIInChI=1S/C28H58N8/c1-7-11-17-25(9-3)21-33-23(5)35-27(29)31-19-15-13-14-16-20-32-28(30)36-24(6)34-22-26(10-4)18-12-8-2/h25-26,33-34H,5-22H2,1-4H3,(H3,29,31,35)(H3,30,32,36)
InChIKeyVFEVFTSOHOZSCW-UHFFFAOYSA-N
XLogP4.91
TPSA124.88 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.83
LogP ≤ 54.91
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'}

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Related Compounds

1-[N'-[6-[[amino-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;hydrochloride
CID 18968508
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
N-[N'-[6-[[amino-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-N'-(2-ethylhexyl)methanimidamide
CID 87517335
2-[(5S)-5-butyldodecyl]guanidine
CID 155411805
1-ethyl-2-nonylguanidine
CID 111034740
5-(diaminomethylideneamino)-N-(2-octyldecyl)pentanamide
CID 139836172
2-(4-butyloctyl)guanidine
CID 167172231
2-nonyl-1-propan-2-ylguanidine
CID 111034727
1-carbamimidoyl-2-(2-ethylhexyl)guanidine;hydrochloride
CID 176518157
1-carbamimidoyl-2-hexylguanidine
CID 176518657
(N'-butylcarbamimidoyl)urea
CID 10975769

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[amino-[1-(2-ethylhexylamino)ethenylamino]methylidene]amino]hexyl]-1-[1-(2-ethylhexylamino)ethenyl]guanidine?
The IUPAC name of 2-[6-[[amino-[1-(2-ethylhexylamino)ethenylamino]methylidene]amino]hexyl]-1-[1-(2-ethylhexylamino)ethenyl]guanidine (CID 59483424) is 2-[6-[[amino-[1-(2-ethylhexylamino)ethenylamino]methylidene]amino]hexyl]-1-[1-(2-ethylhexylamino)ethenyl]guanidine.
What is the SMILES notation for 2-[6-[[amino-[1-(2-ethylhexylamino)ethenylamino]methylidene]amino]hexyl]-1-[1-(2-ethylhexylamino)ethenyl]guanidine?
The canonical SMILES for 2-[6-[[amino-[1-(2-ethylhexylamino)ethenylamino]methylidene]amino]hexyl]-1-[1-(2-ethylhexylamino)ethenyl]guanidine is C=C(NCC(CC)CCCC)N/C(N)=N/CCCCCC/N=C(\N)NC(=C)NCC(CC)CCCC.
What is the InChIKey of 2-[6-[[amino-[1-(2-ethylhexylamino)ethenylamino]methylidene]amino]hexyl]-1-[1-(2-ethylhexylamino)ethenyl]guanidine?
The InChIKey is VFEVFTSOHOZSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58N8/c1-7-11-17-25(9-3)21-33-23(5)35-27(29)31-19-15-13-14-16-20-32-28(30)36-24(6)34-22-26(10-4)18-12-8-2/h25-26,33-34H,5-22H2,1-4H3,(H3,29,31,35)(H3,30,32,36).
What are the key properties of 2-[6-[[amino-[1-(2-ethylhexylamino)ethenylamino]methylidene]amino]hexyl]-1-[1-(2-ethylhexylamino)ethenyl]guanidine?
2-[6-[[amino-[1-(2-ethylhexylamino)ethenylamino]methylidene]amino]hexyl]-1-[1-(2-ethylhexylamino)ethenyl]guanidine has a molecular weight of 506.83 g/mol, XLogP of 4.91, 23 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[amino-[1-(2-ethylhexylamino)ethenylamino]methylidene]amino]hexyl]-1-[1-(2-ethylhexylamino)ethenyl]guanidine is sourced from PubChem (CID 59483424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).