3-(diaminomethylidene)-1-[1-(N-[N-(diaminomethylidene)carbamimidoyl]-3,5-dimethylanilino)ethyl]-1-(3,5-dimethylphenyl)guanidine

C22H32N10 — CID 141007128

IUPAC3-(diaminomethylidene)-1-[1-(N-[N-(diaminomethylidene)carbamimidoyl]-3,5-dimethylanilino)ethyl]-1-(3,5-dimethylphenyl)guanidine
SMILES[H]/N=C(\N=C(N)N)N(c1cc(C)cc(C)c1)C(C)N(/C(N=C(N)N)=N\[H])c1cc(C)cc(C)c1
InChIInChI=1S/C22H32N10/c1-12-6-13(2)9-17(8-12)31(21(27)29-19(23)24)16(5)32(22(28)30-20(25)26)18-10-14(3)7-15(4)11-18/h6-11,16H,1-5H3,(H5,23,24,27,29)(H5,25,26,28,30)
InChIKeyFUYASTXIGOJEHO-UHFFFAOYSA-N
MW436.57 g/mol
LogP2.00
Rot. Bonds4

About 3-(diaminomethylidene)-1-[1-(N-[N-(diaminomethylidene)carbamimidoyl]-3,5-dimethylanilino)ethyl]-1-(3,5-dimethylphenyl)guanidine

3-(diaminomethylidene)-1-[1-(N-[N-(diaminomethylidene)carbamimidoyl]-3,5-dimethylanilino)ethyl]-1-(3,5-dimethylphenyl)guanidine (PubChem CID 141007128) has the molecular formula C22H32N10 and a molecular weight of 436.57 g/mol. Its IUPAC name is 3-(diaminomethylidene)-1-[1-(N-[N-(diaminomethylidene)carbamimidoyl]-3,5-dimethylanilino)ethyl]-1-(3,5-dimethylphenyl)guanidine.

Molecular Properties

Compound Name3-(diaminomethylidene)-1-[1-(N-[N-(diaminomethylidene)carbamimidoyl]-3,5-dimethylanilino)ethyl]-1-(3,5-dimethylphenyl)guanidine
PubChem CID141007128
Molecular FormulaC22H32N10
Molecular Weight436.57 g/mol
Exact Mass436.28
IUPAC Name3-(diaminomethylidene)-1-[1-(N-[N-(diaminomethylidene)carbamimidoyl]-3,5-dimethylanilino)ethyl]-1-(3,5-dimethylphenyl)guanidine
SMILES[H]/N=C(\N=C(N)N)N(c1cc(C)cc(C)c1)C(C)N(/C(N=C(N)N)=N\[H])c1cc(C)cc(C)c1
InChIInChI=1S/C22H32N10/c1-12-6-13(2)9-17(8-12)31(21(27)29-19(23)24)16(5)32(22(28)30-20(25)26)18-10-14(3)7-15(4)11-18/h6-11,16H,1-5H3,(H5,23,24,27,29)(H5,25,26,28,30)
InChIKeyFUYASTXIGOJEHO-UHFFFAOYSA-N
XLogP2.00
TPSA182.98 Ų
H-Bond Donors6
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.57
LogP ≤ 52.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylidene)-1-[1-(N-[N-(diaminomethylidene)carbamimidoyl]-3,5-dimethylanilino)ethyl]-1-(3,5-dimethylphenyl)guanidine?
The IUPAC name of 3-(diaminomethylidene)-1-[1-(N-[N-(diaminomethylidene)carbamimidoyl]-3,5-dimethylanilino)ethyl]-1-(3,5-dimethylphenyl)guanidine (CID 141007128) is 3-(diaminomethylidene)-1-[1-(N-[N-(diaminomethylidene)carbamimidoyl]-3,5-dimethylanilino)ethyl]-1-(3,5-dimethylphenyl)guanidine.
What is the SMILES notation for 3-(diaminomethylidene)-1-[1-(N-[N-(diaminomethylidene)carbamimidoyl]-3,5-dimethylanilino)ethyl]-1-(3,5-dimethylphenyl)guanidine?
The canonical SMILES for 3-(diaminomethylidene)-1-[1-(N-[N-(diaminomethylidene)carbamimidoyl]-3,5-dimethylanilino)ethyl]-1-(3,5-dimethylphenyl)guanidine is [H]/N=C(\N=C(N)N)N(c1cc(C)cc(C)c1)C(C)N(/C(N=C(N)N)=N\[H])c1cc(C)cc(C)c1.
What is the InChIKey of 3-(diaminomethylidene)-1-[1-(N-[N-(diaminomethylidene)carbamimidoyl]-3,5-dimethylanilino)ethyl]-1-(3,5-dimethylphenyl)guanidine?
The InChIKey is FUYASTXIGOJEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N10/c1-12-6-13(2)9-17(8-12)31(21(27)29-19(23)24)16(5)32(22(28)30-20(25)26)18-10-14(3)7-15(4)11-18/h6-11,16H,1-5H3,(H5,23,24,27,29)(H5,25,26,28,30).
What are the key properties of 3-(diaminomethylidene)-1-[1-(N-[N-(diaminomethylidene)carbamimidoyl]-3,5-dimethylanilino)ethyl]-1-(3,5-dimethylphenyl)guanidine?
3-(diaminomethylidene)-1-[1-(N-[N-(diaminomethylidene)carbamimidoyl]-3,5-dimethylanilino)ethyl]-1-(3,5-dimethylphenyl)guanidine has a molecular weight of 436.57 g/mol, XLogP of 2.00, 4 rotatable bonds, 6 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylidene)-1-[1-(N-[N-(diaminomethylidene)carbamimidoyl]-3,5-dimethylanilino)ethyl]-1-(3,5-dimethylphenyl)guanidine is sourced from PubChem (CID 141007128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).