N,N'-bis(4-carbamimidoylphenyl)hexanediamide

C20H24N6O2 — CID 3010935

IUPACN,N'-bis(4-carbamimidoylphenyl)hexanediamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCCCC(=O)Nc2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C20H24N6O2/c21-19(22)13-5-9-15(10-6-13)25-17(27)3-1-2-4-18(28)26-16-11-7-14(8-12-16)20(23)24/h5-12H,1-4H2,(H3,21,22)(H3,23,24)(H,25,27)(H,26,28)
InChIKeyZZPHAHIOVYSONT-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.39
Rot. Bonds9

About N,N'-bis(4-carbamimidoylphenyl)hexanediamide

N,N'-bis(4-carbamimidoylphenyl)hexanediamide (PubChem CID 3010935) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is N,N'-bis(4-carbamimidoylphenyl)hexanediamide.

Molecular Properties

Compound NameN,N'-bis(4-carbamimidoylphenyl)hexanediamide
PubChem CID3010935
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC NameN,N'-bis(4-carbamimidoylphenyl)hexanediamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCCCC(=O)Nc2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C20H24N6O2/c21-19(22)13-5-9-15(10-6-13)25-17(27)3-1-2-4-18(28)26-16-11-7-14(8-12-16)20(23)24/h5-12H,1-4H2,(H3,21,22)(H3,23,24)(H,25,27)(H,26,28)
InChIKeyZZPHAHIOVYSONT-UHFFFAOYSA-N
XLogP2.39
TPSA157.94 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.45
LogP ≤ 52.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis(4-carbamimidoylphenyl)hexanediamide?
The IUPAC name of N,N'-bis(4-carbamimidoylphenyl)hexanediamide (CID 3010935) is N,N'-bis(4-carbamimidoylphenyl)hexanediamide.
What is the SMILES notation for N,N'-bis(4-carbamimidoylphenyl)hexanediamide?
The canonical SMILES for N,N'-bis(4-carbamimidoylphenyl)hexanediamide is [H]/N=C(\N)c1ccc(NC(=O)CCCCC(=O)Nc2ccc(/C(N)=N/[H])cc2)cc1.
What is the InChIKey of N,N'-bis(4-carbamimidoylphenyl)hexanediamide?
The InChIKey is ZZPHAHIOVYSONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2/c21-19(22)13-5-9-15(10-6-13)25-17(27)3-1-2-4-18(28)26-16-11-7-14(8-12-16)20(23)24/h5-12H,1-4H2,(H3,21,22)(H3,23,24)(H,25,27)(H,26,28).
What are the key properties of N,N'-bis(4-carbamimidoylphenyl)hexanediamide?
N,N'-bis(4-carbamimidoylphenyl)hexanediamide has a molecular weight of 380.45 g/mol, XLogP of 2.39, 9 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(4-carbamimidoylphenyl)hexanediamide is sourced from PubChem (CID 3010935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).