N'-[5-methanimidoyl-4-(methylamino)cyclohexa-1,5-dien-1-yl]-1-methyl-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide

C16H26N6 — CID 139398353

IUPACN'-[5-methanimidoyl-4-(methylamino)cyclohexa-1,5-dien-1-yl]-1-methyl-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILES[H]/N=C/C1=CC(/N=C(\N)C2=C(NC)CCN(C)C2)=CCC1NC
InChIInChI=1S/C16H26N6/c1-19-14-5-4-12(8-11(14)9-17)21-16(18)13-10-22(3)7-6-15(13)20-2/h4,8-9,14,17,19-20H,5-7,10H2,1-3H3,(H2,18,21)/b17-9+
InChIKeyMAUPDCIDVZKDAR-RQZCQDPDSA-N
MW302.43 g/mol
LogP0.60
Rot. Bonds5

About N'-[5-methanimidoyl-4-(methylamino)cyclohexa-1,5-dien-1-yl]-1-methyl-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide

N'-[5-methanimidoyl-4-(methylamino)cyclohexa-1,5-dien-1-yl]-1-methyl-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (PubChem CID 139398353) has the molecular formula C16H26N6 and a molecular weight of 302.43 g/mol. Its IUPAC name is N'-[5-methanimidoyl-4-(methylamino)cyclohexa-1,5-dien-1-yl]-1-methyl-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.

Molecular Properties

Compound NameN'-[5-methanimidoyl-4-(methylamino)cyclohexa-1,5-dien-1-yl]-1-methyl-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
PubChem CID139398353
Molecular FormulaC16H26N6
Molecular Weight302.43 g/mol
Exact Mass302.22
IUPAC NameN'-[5-methanimidoyl-4-(methylamino)cyclohexa-1,5-dien-1-yl]-1-methyl-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILES[H]/N=C/C1=CC(/N=C(\N)C2=C(NC)CCN(C)C2)=CCC1NC
InChIInChI=1S/C16H26N6/c1-19-14-5-4-12(8-11(14)9-17)21-16(18)13-10-22(3)7-6-15(13)20-2/h4,8-9,14,17,19-20H,5-7,10H2,1-3H3,(H2,18,21)/b17-9+
InChIKeyMAUPDCIDVZKDAR-RQZCQDPDSA-N
XLogP0.60
TPSA89.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.43
LogP ≤ 50.60
H-Bond Donors ≤ 54
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 N'-[5-methanimidoyl-4-(methylamino)cyclohexa-1,5-dien-1-yl]-1-methyl-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The IUPAC name of N'-[5-methanimidoyl-4-(methylamino)cyclohexa-1,5-dien-1-yl]-1-methyl-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (CID 139398353) is N'-[5-methanimidoyl-4-(methylamino)cyclohexa-1,5-dien-1-yl]-1-methyl-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.
What is the SMILES notation for N'-[5-methanimidoyl-4-(methylamino)cyclohexa-1,5-dien-1-yl]-1-methyl-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The canonical SMILES for N'-[5-methanimidoyl-4-(methylamino)cyclohexa-1,5-dien-1-yl]-1-methyl-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is [H]/N=C/C1=CC(/N=C(\N)C2=C(NC)CCN(C)C2)=CCC1NC.
What is the InChIKey of N'-[5-methanimidoyl-4-(methylamino)cyclohexa-1,5-dien-1-yl]-1-methyl-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The InChIKey is MAUPDCIDVZKDAR-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H26N6/c1-19-14-5-4-12(8-11(14)9-17)21-16(18)13-10-22(3)7-6-15(13)20-2/h4,8-9,14,17,19-20H,5-7,10H2,1-3H3,(H2,18,21)/b17-9+.
What are the key properties of N'-[5-methanimidoyl-4-(methylamino)cyclohexa-1,5-dien-1-yl]-1-methyl-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
N'-[5-methanimidoyl-4-(methylamino)cyclohexa-1,5-dien-1-yl]-1-methyl-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide has a molecular weight of 302.43 g/mol, XLogP of 0.60, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-methanimidoyl-4-(methylamino)cyclohexa-1,5-dien-1-yl]-1-methyl-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is sourced from PubChem (CID 139398353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).