2-methyl-1-[(E)-1-[4-[(E)-C-methyl-N-[(N'-methylcarbamimidoyl)amino]carbonimidoyl]fluoranthen-8-yl]ethylideneamino]guanidine;hydrochloride

C24H27ClN8 — CID 54598626

IUPAC2-methyl-1-[(E)-1-[4-[(E)-C-methyl-N-[(N'-methylcarbamimidoyl)amino]carbonimidoyl]fluoranthen-8-yl]ethylideneamino]guanidine;hydrochloride
SMILESC/N=C(\N)N/N=C(\C)c1ccc2c(c1)-c1ccc(/C(C)=N/N/C(N)=N/C)c3cccc-2c13.Cl
InChIInChI=1S/C24H26N8.ClH/c1-13(29-31-23(25)27-3)15-8-9-17-19-7-5-6-18-16(14(2)30-32-24(26)28-4)10-11-20(22(18)19)21(17)12-15;/h5-12H,1-4H3,(H3,25,27,31)(H3,26,28,32);1H/b29-13+,30-14+;
InChIKeyHMIKSPWFCYQQSO-VHPMZGPXSA-N
MW462.99 g/mol
LogP3.43
Rot. Bonds4

About 2-methyl-1-[(E)-1-[4-[(E)-C-methyl-N-[(N'-methylcarbamimidoyl)amino]carbonimidoyl]fluoranthen-8-yl]ethylideneamino]guanidine;hydrochloride

2-methyl-1-[(E)-1-[4-[(E)-C-methyl-N-[(N'-methylcarbamimidoyl)amino]carbonimidoyl]fluoranthen-8-yl]ethylideneamino]guanidine;hydrochloride (PubChem CID 54598626) has the molecular formula C24H27ClN8 and a molecular weight of 462.99 g/mol. Its IUPAC name is 2-methyl-1-[(E)-1-[4-[(E)-C-methyl-N-[(N'-methylcarbamimidoyl)amino]carbonimidoyl]fluoranthen-8-yl]ethylideneamino]guanidine;hydrochloride.

Molecular Properties

Compound Name2-methyl-1-[(E)-1-[4-[(E)-C-methyl-N-[(N'-methylcarbamimidoyl)amino]carbonimidoyl]fluoranthen-8-yl]ethylideneamino]guanidine;hydrochloride
PubChem CID54598626
Molecular FormulaC24H27ClN8
Molecular Weight462.99 g/mol
Exact Mass462.20
IUPAC Name2-methyl-1-[(E)-1-[4-[(E)-C-methyl-N-[(N'-methylcarbamimidoyl)amino]carbonimidoyl]fluoranthen-8-yl]ethylideneamino]guanidine;hydrochloride
SMILESC/N=C(\N)N/N=C(\C)c1ccc2c(c1)-c1ccc(/C(C)=N/N/C(N)=N/C)c3cccc-2c13.Cl
InChIInChI=1S/C24H26N8.ClH/c1-13(29-31-23(25)27-3)15-8-9-17-19-7-5-6-18-16(14(2)30-32-24(26)28-4)10-11-20(22(18)19)21(17)12-15;/h5-12H,1-4H3,(H3,25,27,31)(H3,26,28,32);1H/b29-13+,30-14+;
InChIKeyHMIKSPWFCYQQSO-VHPMZGPXSA-N
XLogP3.43
TPSA125.54 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.99
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[(E)-[10-[(E)-[(N'-methylcarbamimidoyl)hydrazinylidene]methyl]anthracen-9-yl]methylideneamino]guanidine
CID 23471368
Ethanone, 1-(5-acenaphthenyl)-, thiosemicarbazone
CID 7089199
N"-[(E)-[(3Z)-3-(diaminomethylhydrazono)cyclopenta[b]naphthalen-1-ylidene]amino]methanetriamine
CID 6419129
N"-[(Z)-[(3E)-2,3-bis(diaminomethylhydrazono)cyclopenta[b]naphthalen-1-ylidene]amino]methanetriamine
CID 6419130
N"-[(Z)-[(3E)-3-(diaminomethylhydrazono)-7-methyl-1H-cyclopenta[a]naphthalen-2-ylidene]amino]methanetriamine
CID 11820808
N"-[(E)-[(1E)-1-(diaminomethylhydrazono)-5-methyl-3H-cyclopenta[a]naphthalen-2-ylidene]amino]methanetriamine
CID 11820809
(2E)-N'-Methyl-2-[1-(phenanthren-2-yl)ethylidene]hydrazine-1-carboximidamide--hydrogen chloride (1/1)
CID 54598613
(2E)-2-[(9H-Fluoren-2-yl)methylidene]-N'-methylhydrazine-1-carboximidamide--hydrogen chloride (1/1)
CID 54604532
(2E)-2-[1-(9H-Fluoren-2-yl)ethylidene]-N'-methylhydrazine-1-carboximidamide--hydrogen chloride (1/1)
CID 54607521
Hydrazinecarboximidamide,2'-(9H-fluorene-2,7-diyldiethylidyne)bis(N-methyl-, dihydrochloride
CID 54610854
1-[(E)-1-(9H-fluoren-2-yl)ethylideneamino]-2-hexylguanidine
CID 9573754
2-hexyl-1-[(E)-1-[7-[(E)-N-[(N'-hexylcarbamimidoyl)amino]-C-methylcarbonimidoyl]-9H-fluoren-2-yl]ethylideneamino]guanidine
CID 9573755

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(E)-1-[4-[(E)-C-methyl-N-[(N'-methylcarbamimidoyl)amino]carbonimidoyl]fluoranthen-8-yl]ethylideneamino]guanidine;hydrochloride?
The IUPAC name of 2-methyl-1-[(E)-1-[4-[(E)-C-methyl-N-[(N'-methylcarbamimidoyl)amino]carbonimidoyl]fluoranthen-8-yl]ethylideneamino]guanidine;hydrochloride (CID 54598626) is 2-methyl-1-[(E)-1-[4-[(E)-C-methyl-N-[(N'-methylcarbamimidoyl)amino]carbonimidoyl]fluoranthen-8-yl]ethylideneamino]guanidine;hydrochloride.
What is the SMILES notation for 2-methyl-1-[(E)-1-[4-[(E)-C-methyl-N-[(N'-methylcarbamimidoyl)amino]carbonimidoyl]fluoranthen-8-yl]ethylideneamino]guanidine;hydrochloride?
The canonical SMILES for 2-methyl-1-[(E)-1-[4-[(E)-C-methyl-N-[(N'-methylcarbamimidoyl)amino]carbonimidoyl]fluoranthen-8-yl]ethylideneamino]guanidine;hydrochloride is C/N=C(\N)N/N=C(\C)c1ccc2c(c1)-c1ccc(/C(C)=N/N/C(N)=N/C)c3cccc-2c13.Cl.
What is the InChIKey of 2-methyl-1-[(E)-1-[4-[(E)-C-methyl-N-[(N'-methylcarbamimidoyl)amino]carbonimidoyl]fluoranthen-8-yl]ethylideneamino]guanidine;hydrochloride?
The InChIKey is HMIKSPWFCYQQSO-VHPMZGPXSA-N. The full InChI is InChI=1S/C24H26N8.ClH/c1-13(29-31-23(25)27-3)15-8-9-17-19-7-5-6-18-16(14(2)30-32-24(26)28-4)10-11-20(22(18)19)21(17)12-15;/h5-12H,1-4H3,(H3,25,27,31)(H3,26,28,32);1H/b29-13+,30-14+;.
What are the key properties of 2-methyl-1-[(E)-1-[4-[(E)-C-methyl-N-[(N'-methylcarbamimidoyl)amino]carbonimidoyl]fluoranthen-8-yl]ethylideneamino]guanidine;hydrochloride?
2-methyl-1-[(E)-1-[4-[(E)-C-methyl-N-[(N'-methylcarbamimidoyl)amino]carbonimidoyl]fluoranthen-8-yl]ethylideneamino]guanidine;hydrochloride has a molecular weight of 462.99 g/mol, XLogP of 3.43, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(E)-1-[4-[(E)-C-methyl-N-[(N'-methylcarbamimidoyl)amino]carbonimidoyl]fluoranthen-8-yl]ethylideneamino]guanidine;hydrochloride is sourced from PubChem (CID 54598626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).