N'-[3-acetyl-5-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-9-cyano-N-(diaminomethylideneamino)nonanimidamide

C22H34N10O — CID 91026807

IUPACN'-[3-acetyl-5-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-9-cyano-N-(diaminomethylideneamino)nonanimidamide
SMILESCC(=O)c1cc(/N=C(\CCCCCCCCC#N)NN=C(N)N)cc(C(C)=NN=C(N)N)c1
InChIInChI=1S/C22H34N10O/c1-15(29-31-21(24)25)17-12-18(16(2)33)14-19(13-17)28-20(30-32-22(26)27)10-8-6-4-3-5-7-9-11-23/h12-14H,3-10H2,1-2H3,(H,28,30)(H4,24,25,31)(H4,26,27,32)
InChIKeyLRYVMKKTFANKJH-UHFFFAOYSA-N
MW454.58 g/mol
LogP2.34
Rot. Bonds13

About N'-[3-acetyl-5-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-9-cyano-N-(diaminomethylideneamino)nonanimidamide

N'-[3-acetyl-5-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-9-cyano-N-(diaminomethylideneamino)nonanimidamide (PubChem CID 91026807) has the molecular formula C22H34N10O and a molecular weight of 454.58 g/mol. Its IUPAC name is N'-[3-acetyl-5-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-9-cyano-N-(diaminomethylideneamino)nonanimidamide.

Molecular Properties

Compound NameN'-[3-acetyl-5-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-9-cyano-N-(diaminomethylideneamino)nonanimidamide
PubChem CID91026807
Molecular FormulaC22H34N10O
Molecular Weight454.58 g/mol
Exact Mass454.29
IUPAC NameN'-[3-acetyl-5-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-9-cyano-N-(diaminomethylideneamino)nonanimidamide
SMILESCC(=O)c1cc(/N=C(\CCCCCCCCC#N)NN=C(N)N)cc(C(C)=NN=C(N)N)c1
InChIInChI=1S/C22H34N10O/c1-15(29-31-21(24)25)17-12-18(16(2)33)14-19(13-17)28-20(30-32-22(26)27)10-8-6-4-3-5-7-9-11-23/h12-14H,3-10H2,1-2H3,(H,28,30)(H4,24,25,31)(H4,26,27,32)
InChIKeyLRYVMKKTFANKJH-UHFFFAOYSA-N
XLogP2.34
TPSA206.41 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 52.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[3-acetyl-5-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-9-cyano-N-(diaminomethylideneamino)nonanimidamide?
The IUPAC name of N'-[3-acetyl-5-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-9-cyano-N-(diaminomethylideneamino)nonanimidamide (CID 91026807) is N'-[3-acetyl-5-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-9-cyano-N-(diaminomethylideneamino)nonanimidamide.
What is the SMILES notation for N'-[3-acetyl-5-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-9-cyano-N-(diaminomethylideneamino)nonanimidamide?
The canonical SMILES for N'-[3-acetyl-5-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-9-cyano-N-(diaminomethylideneamino)nonanimidamide is CC(=O)c1cc(/N=C(\CCCCCCCCC#N)NN=C(N)N)cc(C(C)=NN=C(N)N)c1.
What is the InChIKey of N'-[3-acetyl-5-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-9-cyano-N-(diaminomethylideneamino)nonanimidamide?
The InChIKey is LRYVMKKTFANKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N10O/c1-15(29-31-21(24)25)17-12-18(16(2)33)14-19(13-17)28-20(30-32-22(26)27)10-8-6-4-3-5-7-9-11-23/h12-14H,3-10H2,1-2H3,(H,28,30)(H4,24,25,31)(H4,26,27,32).
What are the key properties of N'-[3-acetyl-5-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-9-cyano-N-(diaminomethylideneamino)nonanimidamide?
N'-[3-acetyl-5-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-9-cyano-N-(diaminomethylideneamino)nonanimidamide has a molecular weight of 454.58 g/mol, XLogP of 2.34, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-acetyl-5-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-9-cyano-N-(diaminomethylideneamino)nonanimidamide is sourced from PubChem (CID 91026807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).