1-[3-[[amino-(naphthalen-2-ylamino)methylidene]amino]propyl]-1-[4-[3-[[amino-(naphthalen-2-ylamino)methylidene]amino]propylamino]butyl]-2-naphthalen-2-ylguanidine

C43H50N10 — CID 71719569

IUPAC1-[3-[[amino-(naphthalen-2-ylamino)methylidene]amino]propyl]-1-[4-[3-[[amino-(naphthalen-2-ylamino)methylidene]amino]propylamino]butyl]-2-naphthalen-2-ylguanidine
SMILESN/C(=N\CCCNCCCCN(CCC/N=C(\N)Nc1ccc2ccccc2c1)/C(N)=N/c1ccc2ccccc2c1)Nc1ccc2ccccc2c1
InChIInChI=1S/C43H50N10/c44-41(50-38-20-17-32-11-1-4-14-35(32)29-38)48-25-9-24-47-23-7-8-27-53(43(46)52-40-22-19-34-13-3-6-16-37(34)31-40)28-10-26-49-42(45)51-39-21-18-33-12-2-5-15-36(33)30-39/h1-6,11-22,29-31,47H,7-10,23-28H2,(H2,46,52)(H3,44,48,50)(H3,45,49,51)
InChIKeyJYWAYBDOFZXUDQ-UHFFFAOYSA-N
MW706.94 g/mol
LogP7.40
Rot. Bonds16

About 1-[3-[[amino-(naphthalen-2-ylamino)methylidene]amino]propyl]-1-[4-[3-[[amino-(naphthalen-2-ylamino)methylidene]amino]propylamino]butyl]-2-naphthalen-2-ylguanidine

1-[3-[[amino-(naphthalen-2-ylamino)methylidene]amino]propyl]-1-[4-[3-[[amino-(naphthalen-2-ylamino)methylidene]amino]propylamino]butyl]-2-naphthalen-2-ylguanidine (PubChem CID 71719569) has the molecular formula C43H50N10 and a molecular weight of 706.94 g/mol. Its IUPAC name is 1-[3-[[amino-(naphthalen-2-ylamino)methylidene]amino]propyl]-1-[4-[3-[[amino-(naphthalen-2-ylamino)methylidene]amino]propylamino]butyl]-2-naphthalen-2-ylguanidine.

Molecular Properties

Compound Name1-[3-[[amino-(naphthalen-2-ylamino)methylidene]amino]propyl]-1-[4-[3-[[amino-(naphthalen-2-ylamino)methylidene]amino]propylamino]butyl]-2-naphthalen-2-ylguanidine
PubChem CID71719569
Molecular FormulaC43H50N10
Molecular Weight706.94 g/mol
Exact Mass706.42
IUPAC Name1-[3-[[amino-(naphthalen-2-ylamino)methylidene]amino]propyl]-1-[4-[3-[[amino-(naphthalen-2-ylamino)methylidene]amino]propylamino]butyl]-2-naphthalen-2-ylguanidine
SMILESN/C(=N\CCCNCCCCN(CCC/N=C(\N)Nc1ccc2ccccc2c1)/C(N)=N/c1ccc2ccccc2c1)Nc1ccc2ccccc2c1
InChIInChI=1S/C43H50N10/c44-41(50-38-20-17-32-11-1-4-14-35(32)29-38)48-25-9-24-47-23-7-8-27-53(43(46)52-40-22-19-34-13-3-6-16-37(34)31-40)28-10-26-49-42(45)51-39-21-18-33-12-2-5-15-36(33)30-39/h1-6,11-22,29-31,47H,7-10,23-28H2,(H2,46,52)(H3,44,48,50)(H3,45,49,51)
InChIKeyJYWAYBDOFZXUDQ-UHFFFAOYSA-N
XLogP7.40
TPSA154.47 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500706.94
LogP ≤ 57.40
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 1-[3-[[amino-(naphthalen-2-ylamino)methylidene]amino]propyl]-1-[4-[3-[[amino-(naphthalen-2-ylamino)methylidene]amino]propylamino]butyl]-2-naphthalen-2-ylguanidine?
The IUPAC name of 1-[3-[[amino-(naphthalen-2-ylamino)methylidene]amino]propyl]-1-[4-[3-[[amino-(naphthalen-2-ylamino)methylidene]amino]propylamino]butyl]-2-naphthalen-2-ylguanidine (CID 71719569) is 1-[3-[[amino-(naphthalen-2-ylamino)methylidene]amino]propyl]-1-[4-[3-[[amino-(naphthalen-2-ylamino)methylidene]amino]propylamino]butyl]-2-naphthalen-2-ylguanidine.
What is the SMILES notation for 1-[3-[[amino-(naphthalen-2-ylamino)methylidene]amino]propyl]-1-[4-[3-[[amino-(naphthalen-2-ylamino)methylidene]amino]propylamino]butyl]-2-naphthalen-2-ylguanidine?
The canonical SMILES for 1-[3-[[amino-(naphthalen-2-ylamino)methylidene]amino]propyl]-1-[4-[3-[[amino-(naphthalen-2-ylamino)methylidene]amino]propylamino]butyl]-2-naphthalen-2-ylguanidine is N/C(=N\CCCNCCCCN(CCC/N=C(\N)Nc1ccc2ccccc2c1)/C(N)=N/c1ccc2ccccc2c1)Nc1ccc2ccccc2c1.
What is the InChIKey of 1-[3-[[amino-(naphthalen-2-ylamino)methylidene]amino]propyl]-1-[4-[3-[[amino-(naphthalen-2-ylamino)methylidene]amino]propylamino]butyl]-2-naphthalen-2-ylguanidine?
The InChIKey is JYWAYBDOFZXUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50N10/c44-41(50-38-20-17-32-11-1-4-14-35(32)29-38)48-25-9-24-47-23-7-8-27-53(43(46)52-40-22-19-34-13-3-6-16-37(34)31-40)28-10-26-49-42(45)51-39-21-18-33-12-2-5-15-36(33)30-39/h1-6,11-22,29-31,47H,7-10,23-28H2,(H2,46,52)(H3,44,48,50)(H3,45,49,51).
What are the key properties of 1-[3-[[amino-(naphthalen-2-ylamino)methylidene]amino]propyl]-1-[4-[3-[[amino-(naphthalen-2-ylamino)methylidene]amino]propylamino]butyl]-2-naphthalen-2-ylguanidine?
1-[3-[[amino-(naphthalen-2-ylamino)methylidene]amino]propyl]-1-[4-[3-[[amino-(naphthalen-2-ylamino)methylidene]amino]propylamino]butyl]-2-naphthalen-2-ylguanidine has a molecular weight of 706.94 g/mol, XLogP of 7.40, 16 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[amino-(naphthalen-2-ylamino)methylidene]amino]propyl]-1-[4-[3-[[amino-(naphthalen-2-ylamino)methylidene]amino]propylamino]butyl]-2-naphthalen-2-ylguanidine is sourced from PubChem (CID 71719569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).