4-amino-3,5,6-trichloro-N-[(E)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]pyridin-1-ium-2-carboxamide

C16H18Cl3N4O+ — CID 135830089

IUPAC4-amino-3,5,6-trichloro-N-[(E)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]pyridin-1-ium-2-carboxamide
SMILESCC1(C)[C@@H]2CC=C(/C=N/NC(=O)c3[nH+]c(Cl)c(Cl)c(N)c3Cl)[C@H]1C2
InChIInChI=1S/C16H17Cl3N4O/c1-16(2)8-4-3-7(9(16)5-8)6-21-23-15(24)13-10(17)12(20)11(18)14(19)22-13/h3,6,8-9H,4-5H2,1-2H3,(H2,20,22)(H,23,24)/p+1/b21-6+/t8-,9-/m1/s1
InChIKeyFGJNYFXZKUUTPQ-QWOZDJRYSA-O
MW388.71 g/mol
LogP3.75
Rot. Bonds3

About 4-amino-3,5,6-trichloro-N-[(E)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]pyridin-1-ium-2-carboxamide

4-amino-3,5,6-trichloro-N-[(E)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]pyridin-1-ium-2-carboxamide (PubChem CID 135830089) has the molecular formula C16H18Cl3N4O+ and a molecular weight of 388.71 g/mol. Its IUPAC name is 4-amino-3,5,6-trichloro-N-[(E)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]pyridin-1-ium-2-carboxamide.

Molecular Properties

Compound Name4-amino-3,5,6-trichloro-N-[(E)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]pyridin-1-ium-2-carboxamide
PubChem CID135830089
Molecular FormulaC16H18Cl3N4O+
Molecular Weight388.71 g/mol
Exact Mass387.05
IUPAC Name4-amino-3,5,6-trichloro-N-[(E)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]pyridin-1-ium-2-carboxamide
SMILESCC1(C)[C@@H]2CC=C(/C=N/NC(=O)c3[nH+]c(Cl)c(Cl)c(N)c3Cl)[C@H]1C2
InChIInChI=1S/C16H17Cl3N4O/c1-16(2)8-4-3-7(9(16)5-8)6-21-23-15(24)13-10(17)12(20)11(18)14(19)22-13/h3,6,8-9H,4-5H2,1-2H3,(H2,20,22)(H,23,24)/p+1/b21-6+/t8-,9-/m1/s1
InChIKeyFGJNYFXZKUUTPQ-QWOZDJRYSA-O
XLogP3.75
TPSA81.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.71
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 4-amino-3,5,6-trichloro-N-[(E)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]pyridin-1-ium-2-carboxamide?
The IUPAC name of 4-amino-3,5,6-trichloro-N-[(E)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]pyridin-1-ium-2-carboxamide (CID 135830089) is 4-amino-3,5,6-trichloro-N-[(E)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]pyridin-1-ium-2-carboxamide.
What is the SMILES notation for 4-amino-3,5,6-trichloro-N-[(E)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]pyridin-1-ium-2-carboxamide?
The canonical SMILES for 4-amino-3,5,6-trichloro-N-[(E)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]pyridin-1-ium-2-carboxamide is CC1(C)[C@@H]2CC=C(/C=N/NC(=O)c3[nH+]c(Cl)c(Cl)c(N)c3Cl)[C@H]1C2.
What is the InChIKey of 4-amino-3,5,6-trichloro-N-[(E)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]pyridin-1-ium-2-carboxamide?
The InChIKey is FGJNYFXZKUUTPQ-QWOZDJRYSA-O. The full InChI is InChI=1S/C16H17Cl3N4O/c1-16(2)8-4-3-7(9(16)5-8)6-21-23-15(24)13-10(17)12(20)11(18)14(19)22-13/h3,6,8-9H,4-5H2,1-2H3,(H2,20,22)(H,23,24)/p+1/b21-6+/t8-,9-/m1/s1.
What are the key properties of 4-amino-3,5,6-trichloro-N-[(E)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]pyridin-1-ium-2-carboxamide?
4-amino-3,5,6-trichloro-N-[(E)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]pyridin-1-ium-2-carboxamide has a molecular weight of 388.71 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,5,6-trichloro-N-[(E)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]pyridin-1-ium-2-carboxamide is sourced from PubChem (CID 135830089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).