2-hexyl-1-[6-[(N'-hexylcarbamimidoyl)amino]acridin-3-yl]guanidine;hydrate;dihydrochloride

C27H43Cl2N7O — CID 71451715

IUPAC2-hexyl-1-[6-[(N'-hexylcarbamimidoyl)amino]acridin-3-yl]guanidine;hydrate;dihydrochloride
SMILESCCCCCC/N=C(\N)Nc1ccc2cc3ccc(N/C(N)=N/CCCCCC)cc3nc2c1.Cl.Cl.O
InChIInChI=1S/C27H39N7.2ClH.H2O/c1-3-5-7-9-15-30-26(28)32-22-13-11-20-17-21-12-14-23(19-25(21)34-24(20)18-22)33-27(29)31-16-10-8-6-4-2;;;/h11-14,17-19H,3-10,15-16H2,1-2H3,(H3,28,30,32)(H3,29,31,33);2*1H;1H2
InChIKeyRLURONSHRPPLOO-UHFFFAOYSA-N
MW552.60 g/mol
LogP6.02
Rot. Bonds12

About 2-hexyl-1-[6-[(N'-hexylcarbamimidoyl)amino]acridin-3-yl]guanidine;hydrate;dihydrochloride

2-hexyl-1-[6-[(N'-hexylcarbamimidoyl)amino]acridin-3-yl]guanidine;hydrate;dihydrochloride (PubChem CID 71451715) has the molecular formula C27H43Cl2N7O and a molecular weight of 552.60 g/mol. Its IUPAC name is 2-hexyl-1-[6-[(N'-hexylcarbamimidoyl)amino]acridin-3-yl]guanidine;hydrate;dihydrochloride.

Molecular Properties

Compound Name2-hexyl-1-[6-[(N'-hexylcarbamimidoyl)amino]acridin-3-yl]guanidine;hydrate;dihydrochloride
PubChem CID71451715
Molecular FormulaC27H43Cl2N7O
Molecular Weight552.60 g/mol
Exact Mass551.29
IUPAC Name2-hexyl-1-[6-[(N'-hexylcarbamimidoyl)amino]acridin-3-yl]guanidine;hydrate;dihydrochloride
SMILESCCCCCC/N=C(\N)Nc1ccc2cc3ccc(N/C(N)=N/CCCCCC)cc3nc2c1.Cl.Cl.O
InChIInChI=1S/C27H39N7.2ClH.H2O/c1-3-5-7-9-15-30-26(28)32-22-13-11-20-17-21-12-14-23(19-25(21)34-24(20)18-22)33-27(29)31-16-10-8-6-4-2;;;/h11-14,17-19H,3-10,15-16H2,1-2H3,(H3,28,30,32)(H3,29,31,33);2*1H;1H2
InChIKeyRLURONSHRPPLOO-UHFFFAOYSA-N
XLogP6.02
TPSA145.21 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.60
LogP ≤ 56.02
H-Bond Donors ≤ 54
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-dodecyl-1-phenylguanidine
CID 101076594
2-hexyl-1-(3-methylphenyl)guanidine
CID 111023793
1-pentyl-3-[6-(pentylcarbamothioylamino)acridin-3-yl]thiourea;hydrochloride
CID 127046514
2-butyl-1-(3-methylphenyl)guanidine;hydroiodide
CID 111023150
1-(3-methoxyphenyl)-2-pentylguanidine;hydroiodide
CID 111022589
methyl (NZ)-N-[amino-(3,4-dichloroanilino)methylidene]-N'-octylcarbamimidothioate
CID 177391347
(1E)-1-[amino-(4-chloroanilino)methylidene]-2-hexylguanidine;hydrochloride
CID 45260161
2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111023202
2-propyl-1-quinolin-3-ylguanidine
CID 62806862
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
ethyl N-[N'-[3-(dimethylamino)propyl]-N-[6-[[N'-[3-(dimethylamino)propyl]-N-ethoxycarbonylcarbamimidoyl]amino]acridin-3-yl]carbamimidoyl]carbamate
CID 44598562

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-1-[6-[(N'-hexylcarbamimidoyl)amino]acridin-3-yl]guanidine;hydrate;dihydrochloride?
The IUPAC name of 2-hexyl-1-[6-[(N'-hexylcarbamimidoyl)amino]acridin-3-yl]guanidine;hydrate;dihydrochloride (CID 71451715) is 2-hexyl-1-[6-[(N'-hexylcarbamimidoyl)amino]acridin-3-yl]guanidine;hydrate;dihydrochloride.
What is the SMILES notation for 2-hexyl-1-[6-[(N'-hexylcarbamimidoyl)amino]acridin-3-yl]guanidine;hydrate;dihydrochloride?
The canonical SMILES for 2-hexyl-1-[6-[(N'-hexylcarbamimidoyl)amino]acridin-3-yl]guanidine;hydrate;dihydrochloride is CCCCCC/N=C(\N)Nc1ccc2cc3ccc(N/C(N)=N/CCCCCC)cc3nc2c1.Cl.Cl.O.
What is the InChIKey of 2-hexyl-1-[6-[(N'-hexylcarbamimidoyl)amino]acridin-3-yl]guanidine;hydrate;dihydrochloride?
The InChIKey is RLURONSHRPPLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N7.2ClH.H2O/c1-3-5-7-9-15-30-26(28)32-22-13-11-20-17-21-12-14-23(19-25(21)34-24(20)18-22)33-27(29)31-16-10-8-6-4-2;;;/h11-14,17-19H,3-10,15-16H2,1-2H3,(H3,28,30,32)(H3,29,31,33);2*1H;1H2.
What are the key properties of 2-hexyl-1-[6-[(N'-hexylcarbamimidoyl)amino]acridin-3-yl]guanidine;hydrate;dihydrochloride?
2-hexyl-1-[6-[(N'-hexylcarbamimidoyl)amino]acridin-3-yl]guanidine;hydrate;dihydrochloride has a molecular weight of 552.60 g/mol, XLogP of 6.02, 12 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-1-[6-[(N'-hexylcarbamimidoyl)amino]acridin-3-yl]guanidine;hydrate;dihydrochloride is sourced from PubChem (CID 71451715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).