6-[3-[[amino-[(10-amino-10-iminodecyl)amino]methylidene]amino]propoxy]pyridine-3-carboximidamide

C20H36N8O — CID 159959759

IUPAC6-[3-[[amino-[(10-amino-10-iminodecyl)amino]methylidene]amino]propoxy]pyridine-3-carboximidamide
SMILES[H]/N=C(\N)CCCCCCCCCN/C(N)=N/CCCOc1ccc(/C(N)=N/[H])cn1
InChIInChI=1S/C20H36N8O/c21-17(22)9-6-4-2-1-3-5-7-12-26-20(25)27-13-8-14-29-18-11-10-16(15-28-18)19(23)24/h10-11,15H,1-9,12-14H2,(H3,21,22)(H3,23,24)(H3,25,26,27)
InChIKeyODEHRLRSXKQBCJ-UHFFFAOYSA-N
MW404.56 g/mol
LogP2.10
Rot. Bonds16

About 6-[3-[[amino-[(10-amino-10-iminodecyl)amino]methylidene]amino]propoxy]pyridine-3-carboximidamide

6-[3-[[amino-[(10-amino-10-iminodecyl)amino]methylidene]amino]propoxy]pyridine-3-carboximidamide (PubChem CID 159959759) has the molecular formula C20H36N8O and a molecular weight of 404.56 g/mol. Its IUPAC name is 6-[3-[[amino-[(10-amino-10-iminodecyl)amino]methylidene]amino]propoxy]pyridine-3-carboximidamide.

Molecular Properties

Compound Name6-[3-[[amino-[(10-amino-10-iminodecyl)amino]methylidene]amino]propoxy]pyridine-3-carboximidamide
PubChem CID159959759
Molecular FormulaC20H36N8O
Molecular Weight404.56 g/mol
Exact Mass404.30
IUPAC Name6-[3-[[amino-[(10-amino-10-iminodecyl)amino]methylidene]amino]propoxy]pyridine-3-carboximidamide
SMILES[H]/N=C(\N)CCCCCCCCCN/C(N)=N/CCCOc1ccc(/C(N)=N/[H])cn1
InChIInChI=1S/C20H36N8O/c21-17(22)9-6-4-2-1-3-5-7-12-26-20(25)27-13-8-14-29-18-11-10-16(15-28-18)19(23)24/h10-11,15H,1-9,12-14H2,(H3,21,22)(H3,23,24)(H3,25,26,27)
InChIKeyODEHRLRSXKQBCJ-UHFFFAOYSA-N
XLogP2.10
TPSA172.27 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.56
LogP ≤ 52.10
H-Bond Donors ≤ 56
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[[amino-[(10-amino-10-iminodecyl)amino]methylidene]amino]propoxy]pyridine-3-carboximidamide?
The IUPAC name of 6-[3-[[amino-[(10-amino-10-iminodecyl)amino]methylidene]amino]propoxy]pyridine-3-carboximidamide (CID 159959759) is 6-[3-[[amino-[(10-amino-10-iminodecyl)amino]methylidene]amino]propoxy]pyridine-3-carboximidamide.
What is the SMILES notation for 6-[3-[[amino-[(10-amino-10-iminodecyl)amino]methylidene]amino]propoxy]pyridine-3-carboximidamide?
The canonical SMILES for 6-[3-[[amino-[(10-amino-10-iminodecyl)amino]methylidene]amino]propoxy]pyridine-3-carboximidamide is [H]/N=C(\N)CCCCCCCCCN/C(N)=N/CCCOc1ccc(/C(N)=N/[H])cn1.
What is the InChIKey of 6-[3-[[amino-[(10-amino-10-iminodecyl)amino]methylidene]amino]propoxy]pyridine-3-carboximidamide?
The InChIKey is ODEHRLRSXKQBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N8O/c21-17(22)9-6-4-2-1-3-5-7-12-26-20(25)27-13-8-14-29-18-11-10-16(15-28-18)19(23)24/h10-11,15H,1-9,12-14H2,(H3,21,22)(H3,23,24)(H3,25,26,27).
What are the key properties of 6-[3-[[amino-[(10-amino-10-iminodecyl)amino]methylidene]amino]propoxy]pyridine-3-carboximidamide?
6-[3-[[amino-[(10-amino-10-iminodecyl)amino]methylidene]amino]propoxy]pyridine-3-carboximidamide has a molecular weight of 404.56 g/mol, XLogP of 2.10, 16 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[amino-[(10-amino-10-iminodecyl)amino]methylidene]amino]propoxy]pyridine-3-carboximidamide is sourced from PubChem (CID 159959759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).