4-amino-3,5,6-trichloro-N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]pyridin-1-ium-2-carboxamide

C17H21Cl3N5O+ — CID 135701996

IUPAC4-amino-3,5,6-trichloro-N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]pyridin-1-ium-2-carboxamide
SMILESCc1cc(/C=N/NC(=O)c2[nH+]c(Cl)c(Cl)c(N)c2Cl)c(C)n1CC(C)C
InChIInChI=1S/C17H20Cl3N5O/c1-8(2)7-25-9(3)5-11(10(25)4)6-22-24-17(26)15-12(18)14(21)13(19)16(20)23-15/h5-6,8H,7H2,1-4H3,(H2,21,23)(H,24,26)/p+1/b22-6+
InChIKeyJNPFIWOGCNBPIW-GEVRCRHISA-O
MW417.75 g/mol
LogP3.88
Rot. Bonds5

About 4-amino-3,5,6-trichloro-N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]pyridin-1-ium-2-carboxamide

4-amino-3,5,6-trichloro-N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]pyridin-1-ium-2-carboxamide (PubChem CID 135701996) has the molecular formula C17H21Cl3N5O+ and a molecular weight of 417.75 g/mol. Its IUPAC name is 4-amino-3,5,6-trichloro-N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]pyridin-1-ium-2-carboxamide.

Molecular Properties

Compound Name4-amino-3,5,6-trichloro-N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]pyridin-1-ium-2-carboxamide
PubChem CID135701996
Molecular FormulaC17H21Cl3N5O+
Molecular Weight417.75 g/mol
Exact Mass416.08
IUPAC Name4-amino-3,5,6-trichloro-N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]pyridin-1-ium-2-carboxamide
SMILESCc1cc(/C=N/NC(=O)c2[nH+]c(Cl)c(Cl)c(N)c2Cl)c(C)n1CC(C)C
InChIInChI=1S/C17H20Cl3N5O/c1-8(2)7-25-9(3)5-11(10(25)4)6-22-24-17(26)15-12(18)14(21)13(19)16(20)23-15/h5-6,8H,7H2,1-4H3,(H2,21,23)(H,24,26)/p+1/b22-6+
InChIKeyJNPFIWOGCNBPIW-GEVRCRHISA-O
XLogP3.88
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.75
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

4-amino-3,5,6-trichloro-N-[(E)-2-ethylbutylideneamino]pyridin-1-ium-2-carboxamide
CID 135850574
N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6908735
N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 42995076
3,5,6-trichloro-N-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]pyridin-2-amine
CID 3317374
4-amino-3,5,6-trichloro-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]pyridin-1-ium-2-carboxamide
CID 135904782
3-[(2Z)-2-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylidene]hydrazinyl]benzoic acid
CID 8011552
N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide
CID 46804372
4-amino-3,5,6-trichloro-N-[(Z)-3-phenylpropylideneamino]pyridin-1-ium-2-carboxamide
CID 135938159
4-amino-3,5,6-trichloro-N-[(Z)-1-phenylbutylideneamino]pyridin-1-ium-2-carboxamide
CID 135867652
N-[(Z)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 9412039
N'-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 4020093
1-[(Z)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934096

Frequently Asked Questions

What is the IUPAC name of 4-amino-3,5,6-trichloro-N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]pyridin-1-ium-2-carboxamide?
The IUPAC name of 4-amino-3,5,6-trichloro-N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]pyridin-1-ium-2-carboxamide (CID 135701996) is 4-amino-3,5,6-trichloro-N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]pyridin-1-ium-2-carboxamide.
What is the SMILES notation for 4-amino-3,5,6-trichloro-N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]pyridin-1-ium-2-carboxamide?
The canonical SMILES for 4-amino-3,5,6-trichloro-N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]pyridin-1-ium-2-carboxamide is Cc1cc(/C=N/NC(=O)c2[nH+]c(Cl)c(Cl)c(N)c2Cl)c(C)n1CC(C)C.
What is the InChIKey of 4-amino-3,5,6-trichloro-N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]pyridin-1-ium-2-carboxamide?
The InChIKey is JNPFIWOGCNBPIW-GEVRCRHISA-O. The full InChI is InChI=1S/C17H20Cl3N5O/c1-8(2)7-25-9(3)5-11(10(25)4)6-22-24-17(26)15-12(18)14(21)13(19)16(20)23-15/h5-6,8H,7H2,1-4H3,(H2,21,23)(H,24,26)/p+1/b22-6+.
What are the key properties of 4-amino-3,5,6-trichloro-N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]pyridin-1-ium-2-carboxamide?
4-amino-3,5,6-trichloro-N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]pyridin-1-ium-2-carboxamide has a molecular weight of 417.75 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,5,6-trichloro-N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]pyridin-1-ium-2-carboxamide is sourced from PubChem (CID 135701996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).