methyl 4-[3-carbamimidoyl-N-[2-[4-(diaminomethylideneamino)phenyl]ethyl]anilino]butanoate;bis(2,2,2-trifluoroacetic acid)

C25H30F6N6O6 — CID 21217906

IUPACmethyl 4-[3-carbamimidoyl-N-[2-[4-(diaminomethylideneamino)phenyl]ethyl]anilino]butanoate;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(N(CCCC(=O)OC)CCc2ccc(N=C(N)N)cc2)c1
InChIInChI=1S/C21H28N6O2.2C2HF3O2/c1-29-19(28)6-3-12-27(18-5-2-4-16(14-18)20(22)23)13-11-15-7-9-17(10-8-15)26-21(24)25;2*3-2(4,5)1(6)7/h2,4-5,7-10,14H,3,6,11-13H2,1H3,(H3,22,23)(H4,24,25,26);2*(H,6,7)
InChIKeyGFXCKWUUPQCQHT-UHFFFAOYSA-N
MW624.54 g/mol
LogP3.14
Rot. Bonds10

About methyl 4-[3-carbamimidoyl-N-[2-[4-(diaminomethylideneamino)phenyl]ethyl]anilino]butanoate;bis(2,2,2-trifluoroacetic acid)

methyl 4-[3-carbamimidoyl-N-[2-[4-(diaminomethylideneamino)phenyl]ethyl]anilino]butanoate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 21217906) has the molecular formula C25H30F6N6O6 and a molecular weight of 624.54 g/mol. Its IUPAC name is methyl 4-[3-carbamimidoyl-N-[2-[4-(diaminomethylideneamino)phenyl]ethyl]anilino]butanoate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Namemethyl 4-[3-carbamimidoyl-N-[2-[4-(diaminomethylideneamino)phenyl]ethyl]anilino]butanoate;bis(2,2,2-trifluoroacetic acid)
PubChem CID21217906
Molecular FormulaC25H30F6N6O6
Molecular Weight624.54 g/mol
Exact Mass624.21
IUPAC Namemethyl 4-[3-carbamimidoyl-N-[2-[4-(diaminomethylideneamino)phenyl]ethyl]anilino]butanoate;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(N(CCCC(=O)OC)CCc2ccc(N=C(N)N)cc2)c1
InChIInChI=1S/C21H28N6O2.2C2HF3O2/c1-29-19(28)6-3-12-27(18-5-2-4-16(14-18)20(22)23)13-11-15-7-9-17(10-8-15)26-21(24)25;2*3-2(4,5)1(6)7/h2,4-5,7-10,14H,3,6,11-13H2,1H3,(H3,22,23)(H4,24,25,26);2*(H,6,7)
InChIKeyGFXCKWUUPQCQHT-UHFFFAOYSA-N
XLogP3.14
TPSA218.41 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.54
LogP ≤ 53.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 methyl 4-[3-carbamimidoyl-N-[2-[4-(diaminomethylideneamino)phenyl]ethyl]anilino]butanoate;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of methyl 4-[3-carbamimidoyl-N-[2-[4-(diaminomethylideneamino)phenyl]ethyl]anilino]butanoate;bis(2,2,2-trifluoroacetic acid) (CID 21217906) is methyl 4-[3-carbamimidoyl-N-[2-[4-(diaminomethylideneamino)phenyl]ethyl]anilino]butanoate;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for methyl 4-[3-carbamimidoyl-N-[2-[4-(diaminomethylideneamino)phenyl]ethyl]anilino]butanoate;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for methyl 4-[3-carbamimidoyl-N-[2-[4-(diaminomethylideneamino)phenyl]ethyl]anilino]butanoate;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(N(CCCC(=O)OC)CCc2ccc(N=C(N)N)cc2)c1.
What is the InChIKey of methyl 4-[3-carbamimidoyl-N-[2-[4-(diaminomethylideneamino)phenyl]ethyl]anilino]butanoate;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GFXCKWUUPQCQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2.2C2HF3O2/c1-29-19(28)6-3-12-27(18-5-2-4-16(14-18)20(22)23)13-11-15-7-9-17(10-8-15)26-21(24)25;2*3-2(4,5)1(6)7/h2,4-5,7-10,14H,3,6,11-13H2,1H3,(H3,22,23)(H4,24,25,26);2*(H,6,7).
What are the key properties of methyl 4-[3-carbamimidoyl-N-[2-[4-(diaminomethylideneamino)phenyl]ethyl]anilino]butanoate;bis(2,2,2-trifluoroacetic acid)?
methyl 4-[3-carbamimidoyl-N-[2-[4-(diaminomethylideneamino)phenyl]ethyl]anilino]butanoate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 624.54 g/mol, XLogP of 3.14, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-carbamimidoyl-N-[2-[4-(diaminomethylideneamino)phenyl]ethyl]anilino]butanoate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 21217906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).