4-amino-3,5,6-trichloro-N-[(Z)-[(5R)-3,3,5-trimethylcyclohexylidene]amino]pyridin-1-ium-2-carboxamide

C15H20Cl3N4O+ — CID 135830107

IUPAC4-amino-3,5,6-trichloro-N-[(Z)-[(5R)-3,3,5-trimethylcyclohexylidene]amino]pyridin-1-ium-2-carboxamide
SMILESC[C@H]1C/C(=N/NC(=O)c2[nH+]c(Cl)c(Cl)c(N)c2Cl)CC(C)(C)C1
InChIInChI=1S/C15H19Cl3N4O/c1-7-4-8(6-15(2,3)5-7)21-22-14(23)12-9(16)11(19)10(17)13(18)20-12/h7H,4-6H2,1-3H3,(H2,19,20)(H,22,23)/p+1/b21-8-/t7-/m0/s1
InChIKeyZSGBVOVWHUFKFI-OYWMVAEXSA-O
MW378.71 g/mol
LogP3.98
Rot. Bonds2

About 4-amino-3,5,6-trichloro-N-[(Z)-[(5R)-3,3,5-trimethylcyclohexylidene]amino]pyridin-1-ium-2-carboxamide

4-amino-3,5,6-trichloro-N-[(Z)-[(5R)-3,3,5-trimethylcyclohexylidene]amino]pyridin-1-ium-2-carboxamide (PubChem CID 135830107) has the molecular formula C15H20Cl3N4O+ and a molecular weight of 378.71 g/mol. Its IUPAC name is 4-amino-3,5,6-trichloro-N-[(Z)-[(5R)-3,3,5-trimethylcyclohexylidene]amino]pyridin-1-ium-2-carboxamide.

Molecular Properties

Compound Name4-amino-3,5,6-trichloro-N-[(Z)-[(5R)-3,3,5-trimethylcyclohexylidene]amino]pyridin-1-ium-2-carboxamide
PubChem CID135830107
Molecular FormulaC15H20Cl3N4O+
Molecular Weight378.71 g/mol
Exact Mass377.07
IUPAC Name4-amino-3,5,6-trichloro-N-[(Z)-[(5R)-3,3,5-trimethylcyclohexylidene]amino]pyridin-1-ium-2-carboxamide
SMILESC[C@H]1C/C(=N/NC(=O)c2[nH+]c(Cl)c(Cl)c(N)c2Cl)CC(C)(C)C1
InChIInChI=1S/C15H19Cl3N4O/c1-7-4-8(6-15(2,3)5-7)21-22-14(23)12-9(16)11(19)10(17)13(18)20-12/h7H,4-6H2,1-3H3,(H2,19,20)(H,22,23)/p+1/b21-8-/t7-/m0/s1
InChIKeyZSGBVOVWHUFKFI-OYWMVAEXSA-O
XLogP3.98
TPSA81.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.71
LogP ≤ 53.98
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-[(Z)-[(5R)-3,3,5-trimethylcyclohexylidene]amino]pyridin-1-ium-2-carboxamide?
The IUPAC name of 4-amino-3,5,6-trichloro-N-[(Z)-[(5R)-3,3,5-trimethylcyclohexylidene]amino]pyridin-1-ium-2-carboxamide (CID 135830107) is 4-amino-3,5,6-trichloro-N-[(Z)-[(5R)-3,3,5-trimethylcyclohexylidene]amino]pyridin-1-ium-2-carboxamide.
What is the SMILES notation for 4-amino-3,5,6-trichloro-N-[(Z)-[(5R)-3,3,5-trimethylcyclohexylidene]amino]pyridin-1-ium-2-carboxamide?
The canonical SMILES for 4-amino-3,5,6-trichloro-N-[(Z)-[(5R)-3,3,5-trimethylcyclohexylidene]amino]pyridin-1-ium-2-carboxamide is C[C@H]1C/C(=N/NC(=O)c2[nH+]c(Cl)c(Cl)c(N)c2Cl)CC(C)(C)C1.
What is the InChIKey of 4-amino-3,5,6-trichloro-N-[(Z)-[(5R)-3,3,5-trimethylcyclohexylidene]amino]pyridin-1-ium-2-carboxamide?
The InChIKey is ZSGBVOVWHUFKFI-OYWMVAEXSA-O. The full InChI is InChI=1S/C15H19Cl3N4O/c1-7-4-8(6-15(2,3)5-7)21-22-14(23)12-9(16)11(19)10(17)13(18)20-12/h7H,4-6H2,1-3H3,(H2,19,20)(H,22,23)/p+1/b21-8-/t7-/m0/s1.
What are the key properties of 4-amino-3,5,6-trichloro-N-[(Z)-[(5R)-3,3,5-trimethylcyclohexylidene]amino]pyridin-1-ium-2-carboxamide?
4-amino-3,5,6-trichloro-N-[(Z)-[(5R)-3,3,5-trimethylcyclohexylidene]amino]pyridin-1-ium-2-carboxamide has a molecular weight of 378.71 g/mol, XLogP of 3.98, 2 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-[(Z)-[(5R)-3,3,5-trimethylcyclohexylidene]amino]pyridin-1-ium-2-carboxamide is sourced from PubChem (CID 135830107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).