[[N,N'-bis(4-hexylphenyl)carbamimidoyl]amino] methanesulfonate

C26H39N3O3S — CID 87759524

IUPAC[[N,N'-bis(4-hexylphenyl)carbamimidoyl]amino] methanesulfonate
SMILESCCCCCCc1ccc(/N=C(\NOS(C)(=O)=O)Nc2ccc(CCCCCC)cc2)cc1
InChIInChI=1S/C26H39N3O3S/c1-4-6-8-10-12-22-14-18-24(19-15-22)27-26(29-32-33(3,30)31)28-25-20-16-23(17-21-25)13-11-9-7-5-2/h14-21H,4-13H2,1-3H3,(H2,27,28,29)
InChIKeyLIUNIFNHLGCJPG-UHFFFAOYSA-N
MW473.68 g/mol
LogP6.51
Rot. Bonds14

About [[N,N'-bis(4-hexylphenyl)carbamimidoyl]amino] methanesulfonate

[[N,N'-bis(4-hexylphenyl)carbamimidoyl]amino] methanesulfonate (PubChem CID 87759524) has the molecular formula C26H39N3O3S and a molecular weight of 473.68 g/mol. Its IUPAC name is [[N,N'-bis(4-hexylphenyl)carbamimidoyl]amino] methanesulfonate.

Molecular Properties

Compound Name[[N,N'-bis(4-hexylphenyl)carbamimidoyl]amino] methanesulfonate
PubChem CID87759524
Molecular FormulaC26H39N3O3S
Molecular Weight473.68 g/mol
Exact Mass473.27
IUPAC Name[[N,N'-bis(4-hexylphenyl)carbamimidoyl]amino] methanesulfonate
SMILESCCCCCCc1ccc(/N=C(\NOS(C)(=O)=O)Nc2ccc(CCCCCC)cc2)cc1
InChIInChI=1S/C26H39N3O3S/c1-4-6-8-10-12-22-14-18-24(19-15-22)27-26(29-32-33(3,30)31)28-25-20-16-23(17-21-25)13-11-9-7-5-2/h14-21H,4-13H2,1-3H3,(H2,27,28,29)
InChIKeyLIUNIFNHLGCJPG-UHFFFAOYSA-N
XLogP6.51
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.68
LogP ≤ 56.51
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[N,N'-bis(4-hexylphenyl)carbamimidoyl]amino] methanesulfonate?
The IUPAC name of [[N,N'-bis(4-hexylphenyl)carbamimidoyl]amino] methanesulfonate (CID 87759524) is [[N,N'-bis(4-hexylphenyl)carbamimidoyl]amino] methanesulfonate.
What is the SMILES notation for [[N,N'-bis(4-hexylphenyl)carbamimidoyl]amino] methanesulfonate?
The canonical SMILES for [[N,N'-bis(4-hexylphenyl)carbamimidoyl]amino] methanesulfonate is CCCCCCc1ccc(/N=C(\NOS(C)(=O)=O)Nc2ccc(CCCCCC)cc2)cc1.
What is the InChIKey of [[N,N'-bis(4-hexylphenyl)carbamimidoyl]amino] methanesulfonate?
The InChIKey is LIUNIFNHLGCJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O3S/c1-4-6-8-10-12-22-14-18-24(19-15-22)27-26(29-32-33(3,30)31)28-25-20-16-23(17-21-25)13-11-9-7-5-2/h14-21H,4-13H2,1-3H3,(H2,27,28,29).
What are the key properties of [[N,N'-bis(4-hexylphenyl)carbamimidoyl]amino] methanesulfonate?
[[N,N'-bis(4-hexylphenyl)carbamimidoyl]amino] methanesulfonate has a molecular weight of 473.68 g/mol, XLogP of 6.51, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[N,N'-bis(4-hexylphenyl)carbamimidoyl]amino] methanesulfonate is sourced from PubChem (CID 87759524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).