N-[N'-[6-[[amino-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-N'-(2-ethylhexyl)methanimidamide

C26H55N9 — CID 87517335

IUPACN-[N'-[6-[[amino-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-N'-(2-ethylhexyl)methanimidamide
SMILESCCCCC(CC)C/N=C/N/C(N)=N/CCCCCC/N=C(\N)N/C(N)=N/CC(CC)CCCC
InChIInChI=1S/C26H55N9/c1-5-9-15-22(7-3)19-30-21-34-24(27)31-17-13-11-12-14-18-32-25(28)35-26(29)33-20-23(8-4)16-10-6-2/h21-23H,5-20H2,1-4H3,(H3,27,30,31,34)(H5,28,29,32,33,35)
InChIKeyBZDLXCWTGYLXAN-UHFFFAOYSA-N
MW493.79 g/mol
LogP4.13
Rot. Bonds20

About N-[N'-[6-[[amino-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-N'-(2-ethylhexyl)methanimidamide

N-[N'-[6-[[amino-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-N'-(2-ethylhexyl)methanimidamide (PubChem CID 87517335) has the molecular formula C26H55N9 and a molecular weight of 493.79 g/mol. Its IUPAC name is N-[N'-[6-[[amino-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-N'-(2-ethylhexyl)methanimidamide.

Molecular Properties

Compound NameN-[N'-[6-[[amino-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-N'-(2-ethylhexyl)methanimidamide
PubChem CID87517335
Molecular FormulaC26H55N9
Molecular Weight493.79 g/mol
Exact Mass493.46
IUPAC NameN-[N'-[6-[[amino-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-N'-(2-ethylhexyl)methanimidamide
SMILESCCCCC(CC)C/N=C/N/C(N)=N/CCCCCC/N=C(\N)N/C(N)=N/CC(CC)CCCC
InChIInChI=1S/C26H55N9/c1-5-9-15-22(7-3)19-30-21-34-24(27)31-17-13-11-12-14-18-32-25(28)35-26(29)33-20-23(8-4)16-10-6-2/h21-23H,5-20H2,1-4H3,(H3,27,30,31,34)(H5,28,29,32,33,35)
InChIKeyBZDLXCWTGYLXAN-UHFFFAOYSA-N
XLogP4.13
TPSA151.56 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.79
LogP ≤ 54.13
H-Bond Donors ≤ 55
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
2-[6-[[amino-[1-(2-ethylhexylamino)ethenylamino]methylidene]amino]hexyl]-1-[1-(2-ethylhexylamino)ethenyl]guanidine
CID 59483424
1-carbamimidoyl-2-(2-ethylhexyl)guanidine;hydrochloride
CID 176518157
2-(2-ethylhexyl)-1-(1-methoxypropan-2-yl)guanidine
CID 111022536
2-[(5S)-5-butyldodecyl]guanidine
CID 155411805
2-(2-ethylhexyl)-1-(2-methoxyethyl)guanidine;hydroiodide
CID 110925196
2-(4-butyloctyl)guanidine
CID 167172231
2-nonyl-1-propan-2-ylguanidine
CID 111034727
(N'-hexylcarbamimidoyl)urea
CID 87601330
4-[[amino-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]-N'-[N'-(2-ethylhexyl)carbamimidoyl]piperidine-1-carboximidamide
CID 176680172

Frequently Asked Questions

What is the IUPAC name of N-[N'-[6-[[amino-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-N'-(2-ethylhexyl)methanimidamide?
The IUPAC name of N-[N'-[6-[[amino-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-N'-(2-ethylhexyl)methanimidamide (CID 87517335) is N-[N'-[6-[[amino-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-N'-(2-ethylhexyl)methanimidamide.
What is the SMILES notation for N-[N'-[6-[[amino-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-N'-(2-ethylhexyl)methanimidamide?
The canonical SMILES for N-[N'-[6-[[amino-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-N'-(2-ethylhexyl)methanimidamide is CCCCC(CC)C/N=C/N/C(N)=N/CCCCCC/N=C(\N)N/C(N)=N/CC(CC)CCCC.
What is the InChIKey of N-[N'-[6-[[amino-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-N'-(2-ethylhexyl)methanimidamide?
The InChIKey is BZDLXCWTGYLXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H55N9/c1-5-9-15-22(7-3)19-30-21-34-24(27)31-17-13-11-12-14-18-32-25(28)35-26(29)33-20-23(8-4)16-10-6-2/h21-23H,5-20H2,1-4H3,(H3,27,30,31,34)(H5,28,29,32,33,35).
What are the key properties of N-[N'-[6-[[amino-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-N'-(2-ethylhexyl)methanimidamide?
N-[N'-[6-[[amino-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-N'-(2-ethylhexyl)methanimidamide has a molecular weight of 493.79 g/mol, XLogP of 4.13, 20 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[6-[[amino-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-N'-(2-ethylhexyl)methanimidamide is sourced from PubChem (CID 87517335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).