2-[1-[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-(2-oxoundecyl)phenyl]ethylideneamino]ethanimidamide

C24H39N7O — CID 123795848

IUPAC2-[1-[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-(2-oxoundecyl)phenyl]ethylideneamino]ethanimidamide
SMILES[H]/N=C(\N)C/N=C(\C)c1cc(CC(=O)CCCCCCCCC)cc(/C(C)=N\N=C(N)N)c1
InChIInChI=1S/C24H39N7O/c1-4-5-6-7-8-9-10-11-22(32)14-19-12-20(17(2)29-16-23(25)26)15-21(13-19)18(3)30-31-24(27)28/h12-13,15H,4-11,14,16H2,1-3H3,(H3,25,26)(H4,27,28,31)/b29-17+,30-18-
InChIKeyISXDSKVXKVFGDN-AFVORURQSA-N
MW441.62 g/mol
LogP3.68
Rot. Bonds15

About 2-[1-[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-(2-oxoundecyl)phenyl]ethylideneamino]ethanimidamide

2-[1-[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-(2-oxoundecyl)phenyl]ethylideneamino]ethanimidamide (PubChem CID 123795848) has the molecular formula C24H39N7O and a molecular weight of 441.62 g/mol. Its IUPAC name is 2-[1-[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-(2-oxoundecyl)phenyl]ethylideneamino]ethanimidamide.

Molecular Properties

Compound Name2-[1-[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-(2-oxoundecyl)phenyl]ethylideneamino]ethanimidamide
PubChem CID123795848
Molecular FormulaC24H39N7O
Molecular Weight441.62 g/mol
Exact Mass441.32
IUPAC Name2-[1-[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-(2-oxoundecyl)phenyl]ethylideneamino]ethanimidamide
SMILES[H]/N=C(\N)C/N=C(\C)c1cc(CC(=O)CCCCCCCCC)cc(/C(C)=N\N=C(N)N)c1
InChIInChI=1S/C24H39N7O/c1-4-5-6-7-8-9-10-11-22(32)14-19-12-20(17(2)29-16-23(25)26)15-21(13-19)18(3)30-31-24(27)28/h12-13,15H,4-11,14,16H2,1-3H3,(H3,25,26)(H4,27,28,31)/b29-17+,30-18-
InChIKeyISXDSKVXKVFGDN-AFVORURQSA-N
XLogP3.68
TPSA156.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 2-[1-[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-(2-oxoundecyl)phenyl]ethylideneamino]ethanimidamide?
The IUPAC name of 2-[1-[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-(2-oxoundecyl)phenyl]ethylideneamino]ethanimidamide (CID 123795848) is 2-[1-[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-(2-oxoundecyl)phenyl]ethylideneamino]ethanimidamide.
What is the SMILES notation for 2-[1-[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-(2-oxoundecyl)phenyl]ethylideneamino]ethanimidamide?
The canonical SMILES for 2-[1-[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-(2-oxoundecyl)phenyl]ethylideneamino]ethanimidamide is [H]/N=C(\N)C/N=C(\C)c1cc(CC(=O)CCCCCCCCC)cc(/C(C)=N\N=C(N)N)c1.
What is the InChIKey of 2-[1-[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-(2-oxoundecyl)phenyl]ethylideneamino]ethanimidamide?
The InChIKey is ISXDSKVXKVFGDN-AFVORURQSA-N. The full InChI is InChI=1S/C24H39N7O/c1-4-5-6-7-8-9-10-11-22(32)14-19-12-20(17(2)29-16-23(25)26)15-21(13-19)18(3)30-31-24(27)28/h12-13,15H,4-11,14,16H2,1-3H3,(H3,25,26)(H4,27,28,31)/b29-17+,30-18-.
What are the key properties of 2-[1-[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-(2-oxoundecyl)phenyl]ethylideneamino]ethanimidamide?
2-[1-[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-(2-oxoundecyl)phenyl]ethylideneamino]ethanimidamide has a molecular weight of 441.62 g/mol, XLogP of 3.68, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-(2-oxoundecyl)phenyl]ethylideneamino]ethanimidamide is sourced from PubChem (CID 123795848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).