N'-[6-[[(E)-N'-[N'-[6-[(N'-methylcarbamimidoyl)amino]hexyl]carbamimidoyl]carbamimidoyl]amino]hexyl]ethanimidamide;hydrochloride

C18H41ClN10 — CID 176529888

IUPACN'-[6-[[(E)-N'-[N'-[6-[(N'-methylcarbamimidoyl)amino]hexyl]carbamimidoyl]carbamimidoyl]amino]hexyl]ethanimidamide;hydrochloride
SMILESC/N=C(\N)NCCCCCC/N=C(N)/N=C(\N)NCCCCCC/N=C(\C)N.Cl
InChIInChI=1S/C18H40N10.ClH/c1-15(19)24-11-7-3-4-9-13-26-17(21)28-18(22)27-14-10-6-5-8-12-25-16(20)23-2;/h3-14H2,1-2H3,(H2,19,24)(H3,20,23,25)(H5,21,22,26,27,28);1H
InChIKeyUBMKQBUDACGHSR-UHFFFAOYSA-N
MW433.05 g/mol
LogP0.66
Rot. Bonds14

About N'-[6-[[(E)-N'-[N'-[6-[(N'-methylcarbamimidoyl)amino]hexyl]carbamimidoyl]carbamimidoyl]amino]hexyl]ethanimidamide;hydrochloride

N'-[6-[[(E)-N'-[N'-[6-[(N'-methylcarbamimidoyl)amino]hexyl]carbamimidoyl]carbamimidoyl]amino]hexyl]ethanimidamide;hydrochloride (PubChem CID 176529888) has the molecular formula C18H41ClN10 and a molecular weight of 433.05 g/mol. Its IUPAC name is N'-[6-[[(E)-N'-[N'-[6-[(N'-methylcarbamimidoyl)amino]hexyl]carbamimidoyl]carbamimidoyl]amino]hexyl]ethanimidamide;hydrochloride.

Molecular Properties

Compound NameN'-[6-[[(E)-N'-[N'-[6-[(N'-methylcarbamimidoyl)amino]hexyl]carbamimidoyl]carbamimidoyl]amino]hexyl]ethanimidamide;hydrochloride
PubChem CID176529888
Molecular FormulaC18H41ClN10
Molecular Weight433.05 g/mol
Exact Mass432.32
IUPAC NameN'-[6-[[(E)-N'-[N'-[6-[(N'-methylcarbamimidoyl)amino]hexyl]carbamimidoyl]carbamimidoyl]amino]hexyl]ethanimidamide;hydrochloride
SMILESC/N=C(\N)NCCCCCC/N=C(N)/N=C(\N)NCCCCCC/N=C(\C)N.Cl
InChIInChI=1S/C18H40N10.ClH/c1-15(19)24-11-7-3-4-9-13-26-17(21)28-18(22)27-14-10-6-5-8-12-25-16(20)23-2;/h3-14H2,1-2H3,(H2,19,24)(H3,20,23,25)(H5,21,22,26,27,28);1H
InChIKeyUBMKQBUDACGHSR-UHFFFAOYSA-N
XLogP0.66
TPSA177.58 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.05
LogP ≤ 50.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

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 N'-[6-[[(E)-N'-[N'-[6-[(N'-methylcarbamimidoyl)amino]hexyl]carbamimidoyl]carbamimidoyl]amino]hexyl]ethanimidamide;hydrochloride with MolForge

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Related Compounds

(1E)-1-[amino-[6-(diaminomethylideneamino)hexylamino]methylidene]-2-[6-(diaminomethylideneamino)hexyl]guanidine
CID 176538744
1-[amino-[6-[[amino-(cyanoamino)methylidene]amino]hexylamino]methylidene]-2-(7-aminoheptyl)guanidine
CID 176524346
(1E)-1-[amino-[6-[[amino-[(E)-[amino-(cyanoamino)methylidene]amino]methylidene]amino]hexylamino]methylidene]-2-isocyanoguanidine
CID 176525520
1-butyl-2-methylguanidine;propane
CID 163254942
2-[5-[[amino-(diaminomethylideneamino)methylidene]amino]pentyl]-1-(diaminomethylidene)guanidine
CID 22639468
2-[7-[[amino-(diaminomethylideneamino)methylidene]amino]heptyl]-1-(diaminomethylidene)guanidine
CID 22639457
2-[6-[[amino-(diaminomethylideneamino)methylidene]amino]hexyl]-1-(diaminomethylidene)guanidine
CID 516375
1-hex-5-ynyl-2-methylguanidine
CID 103756733
1-(diaminomethylidene)-2-heptylguanidine;hydrochloride
CID 71332603
2-methyl-1-(7-phosphanylideneheptyl)guanidine
CID 123437912
2-(5-methoxypentyl)-1-octylguanidine
CID 111087564
2-(3-hydroxypropyl)-1-octylguanidine;hydroiodide
CID 111023661

Frequently Asked Questions

What is the IUPAC name of N'-[6-[[(E)-N'-[N'-[6-[(N'-methylcarbamimidoyl)amino]hexyl]carbamimidoyl]carbamimidoyl]amino]hexyl]ethanimidamide;hydrochloride?
The IUPAC name of N'-[6-[[(E)-N'-[N'-[6-[(N'-methylcarbamimidoyl)amino]hexyl]carbamimidoyl]carbamimidoyl]amino]hexyl]ethanimidamide;hydrochloride (CID 176529888) is N'-[6-[[(E)-N'-[N'-[6-[(N'-methylcarbamimidoyl)amino]hexyl]carbamimidoyl]carbamimidoyl]amino]hexyl]ethanimidamide;hydrochloride.
What is the SMILES notation for N'-[6-[[(E)-N'-[N'-[6-[(N'-methylcarbamimidoyl)amino]hexyl]carbamimidoyl]carbamimidoyl]amino]hexyl]ethanimidamide;hydrochloride?
The canonical SMILES for N'-[6-[[(E)-N'-[N'-[6-[(N'-methylcarbamimidoyl)amino]hexyl]carbamimidoyl]carbamimidoyl]amino]hexyl]ethanimidamide;hydrochloride is C/N=C(\N)NCCCCCC/N=C(N)/N=C(\N)NCCCCCC/N=C(\C)N.Cl.
What is the InChIKey of N'-[6-[[(E)-N'-[N'-[6-[(N'-methylcarbamimidoyl)amino]hexyl]carbamimidoyl]carbamimidoyl]amino]hexyl]ethanimidamide;hydrochloride?
The InChIKey is UBMKQBUDACGHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H40N10.ClH/c1-15(19)24-11-7-3-4-9-13-26-17(21)28-18(22)27-14-10-6-5-8-12-25-16(20)23-2;/h3-14H2,1-2H3,(H2,19,24)(H3,20,23,25)(H5,21,22,26,27,28);1H.
What are the key properties of N'-[6-[[(E)-N'-[N'-[6-[(N'-methylcarbamimidoyl)amino]hexyl]carbamimidoyl]carbamimidoyl]amino]hexyl]ethanimidamide;hydrochloride?
N'-[6-[[(E)-N'-[N'-[6-[(N'-methylcarbamimidoyl)amino]hexyl]carbamimidoyl]carbamimidoyl]amino]hexyl]ethanimidamide;hydrochloride has a molecular weight of 433.05 g/mol, XLogP of 0.66, 14 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-[[(E)-N'-[N'-[6-[(N'-methylcarbamimidoyl)amino]hexyl]carbamimidoyl]carbamimidoyl]amino]hexyl]ethanimidamide;hydrochloride is sourced from PubChem (CID 176529888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).