2-(4-acetylphenyl)-1-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(diaminomethylideneamino)guanidine

C22H30N14O — CID 87977053

IUPAC2-(4-acetylphenyl)-1-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(diaminomethylideneamino)guanidine
SMILESCC(=O)c1ccc(/N=C(\NN=C(N)N)Nc2cc(C(C)=NN=C(N)N)cc(C(C)=NN=C(N)N)c2)cc1
InChIInChI=1S/C22H30N14O/c1-11(31-33-19(23)24)15-8-16(12(2)32-34-20(25)26)10-18(9-15)30-22(36-35-21(27)28)29-17-6-4-14(5-7-17)13(3)37/h4-10H,1-3H3,(H4,23,24,33)(H4,25,26,34)(H4,27,28,35)(H2,29,30,36)
InChIKeyAQZKLSCDDYVGIT-UHFFFAOYSA-N
MW506.58 g/mol
LogP-0.24
Rot. Bonds8

About 2-(4-acetylphenyl)-1-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(diaminomethylideneamino)guanidine

2-(4-acetylphenyl)-1-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(diaminomethylideneamino)guanidine (PubChem CID 87977053) has the molecular formula C22H30N14O and a molecular weight of 506.58 g/mol. Its IUPAC name is 2-(4-acetylphenyl)-1-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(diaminomethylideneamino)guanidine.

Molecular Properties

Compound Name2-(4-acetylphenyl)-1-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(diaminomethylideneamino)guanidine
PubChem CID87977053
Molecular FormulaC22H30N14O
Molecular Weight506.58 g/mol
Exact Mass506.27
IUPAC Name2-(4-acetylphenyl)-1-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(diaminomethylideneamino)guanidine
SMILESCC(=O)c1ccc(/N=C(\NN=C(N)N)Nc2cc(C(C)=NN=C(N)N)cc(C(C)=NN=C(N)N)c2)cc1
InChIInChI=1S/C22H30N14O/c1-11(31-33-19(23)24)15-8-16(12(2)32-34-20(25)26)10-18(9-15)30-22(36-35-21(27)28)29-17-6-4-14(5-7-17)13(3)37/h4-10H,1-3H3,(H4,23,24,33)(H4,25,26,34)(H4,27,28,35)(H2,29,30,36)
InChIKeyAQZKLSCDDYVGIT-UHFFFAOYSA-N
XLogP-0.24
TPSA271.41 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.58
LogP ≤ 5-0.24
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

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-(4-acetylphenyl)-1-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(diaminomethylideneamino)guanidine?
The IUPAC name of 2-(4-acetylphenyl)-1-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(diaminomethylideneamino)guanidine (CID 87977053) is 2-(4-acetylphenyl)-1-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(diaminomethylideneamino)guanidine.
What is the SMILES notation for 2-(4-acetylphenyl)-1-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(diaminomethylideneamino)guanidine?
The canonical SMILES for 2-(4-acetylphenyl)-1-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(diaminomethylideneamino)guanidine is CC(=O)c1ccc(/N=C(\NN=C(N)N)Nc2cc(C(C)=NN=C(N)N)cc(C(C)=NN=C(N)N)c2)cc1.
What is the InChIKey of 2-(4-acetylphenyl)-1-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(diaminomethylideneamino)guanidine?
The InChIKey is AQZKLSCDDYVGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N14O/c1-11(31-33-19(23)24)15-8-16(12(2)32-34-20(25)26)10-18(9-15)30-22(36-35-21(27)28)29-17-6-4-14(5-7-17)13(3)37/h4-10H,1-3H3,(H4,23,24,33)(H4,25,26,34)(H4,27,28,35)(H2,29,30,36).
What are the key properties of 2-(4-acetylphenyl)-1-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(diaminomethylideneamino)guanidine?
2-(4-acetylphenyl)-1-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(diaminomethylideneamino)guanidine has a molecular weight of 506.58 g/mol, XLogP of -0.24, 8 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylphenyl)-1-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(diaminomethylideneamino)guanidine is sourced from PubChem (CID 87977053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).