1-[3-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carbonitrile dibromide

C15H16Br2N4O — CID 135540945

IUPAC1-[3-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carbonitrile dibromide
SMILESN#Cc1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C15H15N4O.2BrH/c16-12-14-2-8-18(9-3-14)6-1-7-19-10-4-15(5-11-19)13-17-20;;/h2-5,8-11,13H,1,6-7H2;2*1H/q+1;;/p-1
InChIKeyILGCMEGAPBEGTG-UHFFFAOYSA-M
MW428.13 g/mol
LogP-4.96
Rot. Bonds5

About 1-[3-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carbonitrile dibromide

1-[3-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carbonitrile dibromide (PubChem CID 135540945) has the molecular formula C15H16Br2N4O and a molecular weight of 428.13 g/mol. Its IUPAC name is 1-[3-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carbonitrile dibromide.

Molecular Properties

Compound Name1-[3-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carbonitrile dibromide
PubChem CID135540945
Molecular FormulaC15H16Br2N4O
Molecular Weight428.13 g/mol
Exact Mass425.97
IUPAC Name1-[3-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carbonitrile dibromide
SMILESN#Cc1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C15H15N4O.2BrH/c16-12-14-2-8-18(9-3-14)6-1-7-19-10-4-15(5-11-19)13-17-20;;/h2-5,8-11,13H,1,6-7H2;2*1H/q+1;;/p-1
InChIKeyILGCMEGAPBEGTG-UHFFFAOYSA-M
XLogP-4.96
TPSA64.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.13
LogP ≤ 5-4.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carbonitrile dibromide
CID 135967889
(NE)-N-[[1-[8-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide
CID 135878482
(NE)-N-[[1-[10-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide
CID 135914413
(NZ)-N-[[1-[4-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 135765071
(NZ)-N-[[1-[10-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 135765137
(NE)-N-[[1-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine bromide
CID 137093036
(NZ)-N-[[1-[3-(4-methylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 135765102
1-[10-(4-cyanopyridin-1-ium-1-yl)decyl]pyridin-1-ium-4-carbonitrile dibromide
CID 19745607
N-[[1-(3-bromopropyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 136745960
N-[[1-[3-[4-[(Z)-methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 136851378
(NE)-N-[[1-[2-[2-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethoxy]ethoxy]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 135898036
(NZ)-N-[[1-[(E)-4-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 135754279

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carbonitrile dibromide?
The IUPAC name of 1-[3-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carbonitrile dibromide (CID 135540945) is 1-[3-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carbonitrile dibromide.
What is the SMILES notation for 1-[3-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carbonitrile dibromide?
The canonical SMILES for 1-[3-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carbonitrile dibromide is N#Cc1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1.[Br-].[Br-].
What is the InChIKey of 1-[3-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carbonitrile dibromide?
The InChIKey is ILGCMEGAPBEGTG-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H15N4O.2BrH/c16-12-14-2-8-18(9-3-14)6-1-7-19-10-4-15(5-11-19)13-17-20;;/h2-5,8-11,13H,1,6-7H2;2*1H/q+1;;/p-1.
What are the key properties of 1-[3-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carbonitrile dibromide?
1-[3-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carbonitrile dibromide has a molecular weight of 428.13 g/mol, XLogP of -4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carbonitrile dibromide is sourced from PubChem (CID 135540945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).