2-methyl-1-[(E)-1-[7-[(E)-C-methyl-N-[(N'-methylcarbamimidoyl)amino]carbonimidoyl]-9H-fluoren-2-yl]ethylideneamino]guanidine;hydrochloride

C21H27ClN8 — CID 54610854

IUPAC2-methyl-1-[(E)-1-[7-[(E)-C-methyl-N-[(N'-methylcarbamimidoyl)amino]carbonimidoyl]-9H-fluoren-2-yl]ethylideneamino]guanidine;hydrochloride
SMILESC/N=C(\N)N/N=C(\C)c1ccc2c(c1)Cc1cc(/C(C)=N/N/C(N)=N/C)ccc1-2.Cl
InChIInChI=1S/C21H26N8.ClH/c1-12(26-28-20(22)24-3)14-5-7-18-16(9-14)11-17-10-15(6-8-19(17)18)13(2)27-29-21(23)25-4;/h5-10H,11H2,1-4H3,(H3,22,24,28)(H3,23,25,29);1H/b26-12+,27-13+;
InChIKeyICBFPMCPVJHLFQ-DKXXZCGGSA-N
MW426.96 g/mol
LogP2.20
Rot. Bonds4

About 2-methyl-1-[(E)-1-[7-[(E)-C-methyl-N-[(N'-methylcarbamimidoyl)amino]carbonimidoyl]-9H-fluoren-2-yl]ethylideneamino]guanidine;hydrochloride

2-methyl-1-[(E)-1-[7-[(E)-C-methyl-N-[(N'-methylcarbamimidoyl)amino]carbonimidoyl]-9H-fluoren-2-yl]ethylideneamino]guanidine;hydrochloride (PubChem CID 54610854) has the molecular formula C21H27ClN8 and a molecular weight of 426.96 g/mol. Its IUPAC name is 2-methyl-1-[(E)-1-[7-[(E)-C-methyl-N-[(N'-methylcarbamimidoyl)amino]carbonimidoyl]-9H-fluoren-2-yl]ethylideneamino]guanidine;hydrochloride.

Molecular Properties

Compound Name2-methyl-1-[(E)-1-[7-[(E)-C-methyl-N-[(N'-methylcarbamimidoyl)amino]carbonimidoyl]-9H-fluoren-2-yl]ethylideneamino]guanidine;hydrochloride
PubChem CID54610854
Molecular FormulaC21H27ClN8
Molecular Weight426.96 g/mol
Exact Mass426.20
IUPAC Name2-methyl-1-[(E)-1-[7-[(E)-C-methyl-N-[(N'-methylcarbamimidoyl)amino]carbonimidoyl]-9H-fluoren-2-yl]ethylideneamino]guanidine;hydrochloride
SMILESC/N=C(\N)N/N=C(\C)c1ccc2c(c1)Cc1cc(/C(C)=N/N/C(N)=N/C)ccc1-2.Cl
InChIInChI=1S/C21H26N8.ClH/c1-12(26-28-20(22)24-3)14-5-7-18-16(9-14)11-17-10-15(6-8-19(17)18)13(2)27-29-21(23)25-4;/h5-10H,11H2,1-4H3,(H3,22,24,28)(H3,23,25,29);1H/b26-12+,27-13+;
InChIKeyICBFPMCPVJHLFQ-DKXXZCGGSA-N
XLogP2.20
TPSA125.54 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.96
LogP ≤ 52.20
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(E)-1-[7-[(E)-C-methyl-N-[(N'-methylcarbamimidoyl)amino]carbonimidoyl]-9H-fluoren-2-yl]ethylideneamino]guanidine;hydrochloride?
The IUPAC name of 2-methyl-1-[(E)-1-[7-[(E)-C-methyl-N-[(N'-methylcarbamimidoyl)amino]carbonimidoyl]-9H-fluoren-2-yl]ethylideneamino]guanidine;hydrochloride (CID 54610854) is 2-methyl-1-[(E)-1-[7-[(E)-C-methyl-N-[(N'-methylcarbamimidoyl)amino]carbonimidoyl]-9H-fluoren-2-yl]ethylideneamino]guanidine;hydrochloride.
What is the SMILES notation for 2-methyl-1-[(E)-1-[7-[(E)-C-methyl-N-[(N'-methylcarbamimidoyl)amino]carbonimidoyl]-9H-fluoren-2-yl]ethylideneamino]guanidine;hydrochloride?
The canonical SMILES for 2-methyl-1-[(E)-1-[7-[(E)-C-methyl-N-[(N'-methylcarbamimidoyl)amino]carbonimidoyl]-9H-fluoren-2-yl]ethylideneamino]guanidine;hydrochloride is C/N=C(\N)N/N=C(\C)c1ccc2c(c1)Cc1cc(/C(C)=N/N/C(N)=N/C)ccc1-2.Cl.
What is the InChIKey of 2-methyl-1-[(E)-1-[7-[(E)-C-methyl-N-[(N'-methylcarbamimidoyl)amino]carbonimidoyl]-9H-fluoren-2-yl]ethylideneamino]guanidine;hydrochloride?
The InChIKey is ICBFPMCPVJHLFQ-DKXXZCGGSA-N. The full InChI is InChI=1S/C21H26N8.ClH/c1-12(26-28-20(22)24-3)14-5-7-18-16(9-14)11-17-10-15(6-8-19(17)18)13(2)27-29-21(23)25-4;/h5-10H,11H2,1-4H3,(H3,22,24,28)(H3,23,25,29);1H/b26-12+,27-13+;.
What are the key properties of 2-methyl-1-[(E)-1-[7-[(E)-C-methyl-N-[(N'-methylcarbamimidoyl)amino]carbonimidoyl]-9H-fluoren-2-yl]ethylideneamino]guanidine;hydrochloride?
2-methyl-1-[(E)-1-[7-[(E)-C-methyl-N-[(N'-methylcarbamimidoyl)amino]carbonimidoyl]-9H-fluoren-2-yl]ethylideneamino]guanidine;hydrochloride has a molecular weight of 426.96 g/mol, XLogP of 2.20, 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-[7-[(E)-C-methyl-N-[(N'-methylcarbamimidoyl)amino]carbonimidoyl]-9H-fluoren-2-yl]ethylideneamino]guanidine;hydrochloride is sourced from PubChem (CID 54610854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).