N-[5-(furan-2-ylmethyl)-1-phenyl-1,3,5-triazinan-5-ium-2-ylidene]nitramide

C14H16N5O3+ — CID 135462687

IUPACN-[5-(furan-2-ylmethyl)-1-phenyl-1,3,5-triazinan-5-ium-2-ylidene]nitramide
SMILESO=[N+]([O-])N=C1NC[NH+](Cc2ccco2)CN1c1ccccc1
InChIInChI=1S/C14H15N5O3/c20-19(21)16-14-15-10-17(9-13-7-4-8-22-13)11-18(14)12-5-2-1-3-6-12/h1-8H,9-11H2,(H,15,16)/p+1
InChIKeyJRGUGVYZTLUTQU-UHFFFAOYSA-O
MW302.31 g/mol
LogP0.24
Rot. Bonds4

About N-[5-(furan-2-ylmethyl)-1-phenyl-1,3,5-triazinan-5-ium-2-ylidene]nitramide

N-[5-(furan-2-ylmethyl)-1-phenyl-1,3,5-triazinan-5-ium-2-ylidene]nitramide (PubChem CID 135462687) has the molecular formula C14H16N5O3+ and a molecular weight of 302.31 g/mol. Its IUPAC name is N-[5-(furan-2-ylmethyl)-1-phenyl-1,3,5-triazinan-5-ium-2-ylidene]nitramide.

Molecular Properties

Compound NameN-[5-(furan-2-ylmethyl)-1-phenyl-1,3,5-triazinan-5-ium-2-ylidene]nitramide
PubChem CID135462687
Molecular FormulaC14H16N5O3+
Molecular Weight302.31 g/mol
Exact Mass302.12
IUPAC NameN-[5-(furan-2-ylmethyl)-1-phenyl-1,3,5-triazinan-5-ium-2-ylidene]nitramide
SMILESO=[N+]([O-])N=C1NC[NH+](Cc2ccco2)CN1c1ccccc1
InChIInChI=1S/C14H15N5O3/c20-19(21)16-14-15-10-17(9-13-7-4-8-22-13)11-18(14)12-5-2-1-3-6-12/h1-8H,9-11H2,(H,15,16)/p+1
InChIKeyJRGUGVYZTLUTQU-UHFFFAOYSA-O
XLogP0.24
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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-[5-(furan-2-ylmethyl)-1-phenyl-1,3,5-triazinan-5-ium-2-ylidene]nitramide?
The IUPAC name of N-[5-(furan-2-ylmethyl)-1-phenyl-1,3,5-triazinan-5-ium-2-ylidene]nitramide (CID 135462687) is N-[5-(furan-2-ylmethyl)-1-phenyl-1,3,5-triazinan-5-ium-2-ylidene]nitramide.
What is the SMILES notation for N-[5-(furan-2-ylmethyl)-1-phenyl-1,3,5-triazinan-5-ium-2-ylidene]nitramide?
The canonical SMILES for N-[5-(furan-2-ylmethyl)-1-phenyl-1,3,5-triazinan-5-ium-2-ylidene]nitramide is O=[N+]([O-])N=C1NC[NH+](Cc2ccco2)CN1c1ccccc1.
What is the InChIKey of N-[5-(furan-2-ylmethyl)-1-phenyl-1,3,5-triazinan-5-ium-2-ylidene]nitramide?
The InChIKey is JRGUGVYZTLUTQU-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H15N5O3/c20-19(21)16-14-15-10-17(9-13-7-4-8-22-13)11-18(14)12-5-2-1-3-6-12/h1-8H,9-11H2,(H,15,16)/p+1.
What are the key properties of N-[5-(furan-2-ylmethyl)-1-phenyl-1,3,5-triazinan-5-ium-2-ylidene]nitramide?
N-[5-(furan-2-ylmethyl)-1-phenyl-1,3,5-triazinan-5-ium-2-ylidene]nitramide has a molecular weight of 302.31 g/mol, XLogP of 0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(furan-2-ylmethyl)-1-phenyl-1,3,5-triazinan-5-ium-2-ylidene]nitramide is sourced from PubChem (CID 135462687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).