[2-(2,4-difluorobenzenecarboximidoyl)-3,6-diimino-6-(2-methylpropanimidoylazaniumyl)hexa-1,4-dienyl]-piperidin-4-ylazanium

C22H31F2N7+2 — CID 163796299

IUPAC[2-(2,4-difluorobenzenecarboximidoyl)-3,6-diimino-6-(2-methylpropanimidoylazaniumyl)hexa-1,4-dienyl]-piperidin-4-ylazanium
SMILES[H]/N=C(/C=C/C(=N\[H])C(=C[NH2+]C1CCNCC1)/C(=N\[H])c1ccc(F)cc1F)[NH2+]/C(=N/[H])C(C)C
InChIInChI=1S/C22H29F2N7/c1-13(2)22(28)31-20(26)6-5-19(25)17(12-30-15-7-9-29-10-8-15)21(27)16-4-3-14(23)11-18(16)24/h3-6,11-13,15,25,27,29-30H,7-10H2,1-2H3,(H3,26,28,31)/p+2/b6-5?,17-12?,25-19+,27-21-
InChIKeyNBBTVFKJOVLCIH-QFWMRFQRSA-P
MW431.54 g/mol
LogP1.28
Rot. Bonds8

About [2-(2,4-difluorobenzenecarboximidoyl)-3,6-diimino-6-(2-methylpropanimidoylazaniumyl)hexa-1,4-dienyl]-piperidin-4-ylazanium

[2-(2,4-difluorobenzenecarboximidoyl)-3,6-diimino-6-(2-methylpropanimidoylazaniumyl)hexa-1,4-dienyl]-piperidin-4-ylazanium (PubChem CID 163796299) has the molecular formula C22H31F2N7+2 and a molecular weight of 431.54 g/mol. Its IUPAC name is [2-(2,4-difluorobenzenecarboximidoyl)-3,6-diimino-6-(2-methylpropanimidoylazaniumyl)hexa-1,4-dienyl]-piperidin-4-ylazanium.

Molecular Properties

Compound Name[2-(2,4-difluorobenzenecarboximidoyl)-3,6-diimino-6-(2-methylpropanimidoylazaniumyl)hexa-1,4-dienyl]-piperidin-4-ylazanium
PubChem CID163796299
Molecular FormulaC22H31F2N7+2
Molecular Weight431.54 g/mol
Exact Mass431.26
IUPAC Name[2-(2,4-difluorobenzenecarboximidoyl)-3,6-diimino-6-(2-methylpropanimidoylazaniumyl)hexa-1,4-dienyl]-piperidin-4-ylazanium
SMILES[H]/N=C(/C=C/C(=N\[H])C(=C[NH2+]C1CCNCC1)/C(=N\[H])c1ccc(F)cc1F)[NH2+]/C(=N/[H])C(C)C
InChIInChI=1S/C22H29F2N7/c1-13(2)22(28)31-20(26)6-5-19(25)17(12-30-15-7-9-29-10-8-15)21(27)16-4-3-14(23)11-18(16)24/h3-6,11-13,15,25,27,29-30H,7-10H2,1-2H3,(H3,26,28,31)/p+2/b6-5?,17-12?,25-19+,27-21-
InChIKeyNBBTVFKJOVLCIH-QFWMRFQRSA-P
XLogP1.28
TPSA140.65 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 51.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 [2-(2,4-difluorobenzenecarboximidoyl)-3,6-diimino-6-(2-methylpropanimidoylazaniumyl)hexa-1,4-dienyl]-piperidin-4-ylazanium?
The IUPAC name of [2-(2,4-difluorobenzenecarboximidoyl)-3,6-diimino-6-(2-methylpropanimidoylazaniumyl)hexa-1,4-dienyl]-piperidin-4-ylazanium (CID 163796299) is [2-(2,4-difluorobenzenecarboximidoyl)-3,6-diimino-6-(2-methylpropanimidoylazaniumyl)hexa-1,4-dienyl]-piperidin-4-ylazanium.
What is the SMILES notation for [2-(2,4-difluorobenzenecarboximidoyl)-3,6-diimino-6-(2-methylpropanimidoylazaniumyl)hexa-1,4-dienyl]-piperidin-4-ylazanium?
The canonical SMILES for [2-(2,4-difluorobenzenecarboximidoyl)-3,6-diimino-6-(2-methylpropanimidoylazaniumyl)hexa-1,4-dienyl]-piperidin-4-ylazanium is [H]/N=C(/C=C/C(=N\[H])C(=C[NH2+]C1CCNCC1)/C(=N\[H])c1ccc(F)cc1F)[NH2+]/C(=N/[H])C(C)C.
What is the InChIKey of [2-(2,4-difluorobenzenecarboximidoyl)-3,6-diimino-6-(2-methylpropanimidoylazaniumyl)hexa-1,4-dienyl]-piperidin-4-ylazanium?
The InChIKey is NBBTVFKJOVLCIH-QFWMRFQRSA-P. The full InChI is InChI=1S/C22H29F2N7/c1-13(2)22(28)31-20(26)6-5-19(25)17(12-30-15-7-9-29-10-8-15)21(27)16-4-3-14(23)11-18(16)24/h3-6,11-13,15,25,27,29-30H,7-10H2,1-2H3,(H3,26,28,31)/p+2/b6-5?,17-12?,25-19+,27-21-.
What are the key properties of [2-(2,4-difluorobenzenecarboximidoyl)-3,6-diimino-6-(2-methylpropanimidoylazaniumyl)hexa-1,4-dienyl]-piperidin-4-ylazanium?
[2-(2,4-difluorobenzenecarboximidoyl)-3,6-diimino-6-(2-methylpropanimidoylazaniumyl)hexa-1,4-dienyl]-piperidin-4-ylazanium has a molecular weight of 431.54 g/mol, XLogP of 1.28, 8 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluorobenzenecarboximidoyl)-3,6-diimino-6-(2-methylpropanimidoylazaniumyl)hexa-1,4-dienyl]-piperidin-4-ylazanium is sourced from PubChem (CID 163796299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).