1-N',9-N'-bis[N'-(2-ethylhexyl)carbamimidoyl]nonanediimidamide

C27H56N8 — CID 140591662

IUPAC1-N',9-N'-bis[N'-(2-ethylhexyl)carbamimidoyl]nonanediimidamide
SMILESCCCCC(CC)C/N=C(\N)N=C(N)CCCCCCCC(N)=N/C(N)=N/CC(CC)CCCC
InChIInChI=1S/C27H56N8/c1-5-9-16-22(7-3)20-32-26(30)34-24(28)18-14-12-11-13-15-19-25(29)35-27(31)33-21-23(8-4)17-10-6-2/h22-23H,5-21H2,1-4H3,(H4,28,30,32,34)(H4,29,31,33,35)
InChIKeyGLALNDSRYMFMMH-UHFFFAOYSA-N
MW492.80 g/mol
LogP5.49
Rot. Bonds20

About 1-N',9-N'-bis[N'-(2-ethylhexyl)carbamimidoyl]nonanediimidamide

1-N',9-N'-bis[N'-(2-ethylhexyl)carbamimidoyl]nonanediimidamide (PubChem CID 140591662) has the molecular formula C27H56N8 and a molecular weight of 492.80 g/mol. Its IUPAC name is 1-N',9-N'-bis[N'-(2-ethylhexyl)carbamimidoyl]nonanediimidamide.

Molecular Properties

Compound Name1-N',9-N'-bis[N'-(2-ethylhexyl)carbamimidoyl]nonanediimidamide
PubChem CID140591662
Molecular FormulaC27H56N8
Molecular Weight492.80 g/mol
Exact Mass492.46
IUPAC Name1-N',9-N'-bis[N'-(2-ethylhexyl)carbamimidoyl]nonanediimidamide
SMILESCCCCC(CC)C/N=C(\N)N=C(N)CCCCCCCC(N)=N/C(N)=N/CC(CC)CCCC
InChIInChI=1S/C27H56N8/c1-5-9-16-22(7-3)20-32-26(30)34-24(28)18-14-12-11-13-15-19-25(29)35-27(31)33-21-23(8-4)17-10-6-2/h22-23H,5-21H2,1-4H3,(H4,28,30,32,34)(H4,29,31,33,35)
InChIKeyGLALNDSRYMFMMH-UHFFFAOYSA-N
XLogP5.49
TPSA153.52 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.80
LogP ≤ 55.49
H-Bond Donors ≤ 54
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

N'-[N'-(4-chlorophenyl)carbamimidoyl]pentanimidamide;N'-[N'-(2-ethylhexyl)carbamimidoyl]pentanimidamide;methane
CID 162216152
1-(diaminomethylidene)-2-(2-ethyl-4-hydroxybutyl)guanidine
CID 83036993
1-[N'-[6-[[amino-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;hydrochloride
CID 18968508
2-(2-decyltetradecyl)guanidine
CID 88879989
2-(2-octyldodecyl)guanidine
CID 139725194
4-[[amino-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]-N'-[N'-(2-ethylhexyl)carbamimidoyl]piperidine-1-carboximidamide
CID 176680172
1-cyclopropyl-2-(2-ethylhexyl)-1-methylguanidine
CID 110029374
1-carbamimidoyl-2-(2-ethylhexyl)guanidine;hydrochloride
CID 176518157
N'-(2-ethylhexyl)thiomorpholine-4-carboximidamide
CID 111022524
1-amino-2-(2-ethylhexyl)-3-propylguanidine
CID 107819395
2-(2-ethylhexyl)-1-(1-methoxypropan-2-yl)guanidine
CID 111022536
1,1-dicyclohexyl-2-(2-ethylhexyl)guanidine
CID 19826639

Frequently Asked Questions

What is the IUPAC name of 1-N',9-N'-bis[N'-(2-ethylhexyl)carbamimidoyl]nonanediimidamide?
The IUPAC name of 1-N',9-N'-bis[N'-(2-ethylhexyl)carbamimidoyl]nonanediimidamide (CID 140591662) is 1-N',9-N'-bis[N'-(2-ethylhexyl)carbamimidoyl]nonanediimidamide.
What is the SMILES notation for 1-N',9-N'-bis[N'-(2-ethylhexyl)carbamimidoyl]nonanediimidamide?
The canonical SMILES for 1-N',9-N'-bis[N'-(2-ethylhexyl)carbamimidoyl]nonanediimidamide is CCCCC(CC)C/N=C(\N)N=C(N)CCCCCCCC(N)=N/C(N)=N/CC(CC)CCCC.
What is the InChIKey of 1-N',9-N'-bis[N'-(2-ethylhexyl)carbamimidoyl]nonanediimidamide?
The InChIKey is GLALNDSRYMFMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H56N8/c1-5-9-16-22(7-3)20-32-26(30)34-24(28)18-14-12-11-13-15-19-25(29)35-27(31)33-21-23(8-4)17-10-6-2/h22-23H,5-21H2,1-4H3,(H4,28,30,32,34)(H4,29,31,33,35).
What are the key properties of 1-N',9-N'-bis[N'-(2-ethylhexyl)carbamimidoyl]nonanediimidamide?
1-N',9-N'-bis[N'-(2-ethylhexyl)carbamimidoyl]nonanediimidamide has a molecular weight of 492.80 g/mol, XLogP of 5.49, 20 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N',9-N'-bis[N'-(2-ethylhexyl)carbamimidoyl]nonanediimidamide is sourced from PubChem (CID 140591662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).