bis(1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide);methyl sulfite;dichloride

C30H38Cl2N8O12S2 — CID 172936017

About bis(1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide);methyl sulfite;dichloride

bis(1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide);methyl sulfite;dichloride (PubChem CID 172936017) has the molecular formula C30H38Cl2N8O12S2 and a molecular weight of 837.72 g/mol. Its IUPAC name is bis(1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide);methyl sulfite;dichloride.

Molecular Properties

• Compound Name: bis(1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide);methyl sulfite;dichloride
• PubChem CID: 172936017
• Molecular Formula: C30H38Cl2N8O12S2
• Molecular Weight: 837.72 g/mol
• Exact Mass: 836.14
• IUPAC Name: bis(1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide);methyl sulfite;dichloride
• SMILES: COS(=O)[O-].COS(=O)[O-].NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1.NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1.[Cl-].[Cl-]
• InChI: InChI=1S/2C14H14N4O3.2CH4O3S.2ClH/c2*15-14(19)12-4-7-17(8-5-12)10-21-11-18-6-2-1-3-13(18)9-16-20;2*1-4-5(2)3;;/h2*1-9H,10-11H2,(H-,15,19);2*1H3,(H,2,3);2*1H
• InChIKey: DAORMGWPMUAMJI-UHFFFAOYSA-N
• XLogP: -7.54
• TPSA: 284.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.72
LogP ≤ 5	-7.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide);methyl sulfite;dichloride?

The IUPAC name of bis(1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide);methyl sulfite;dichloride (CID 172936017) is bis(1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide);methyl sulfite;dichloride.

What is the SMILES notation for bis(1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide);methyl sulfite;dichloride?

The canonical SMILES for bis(1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide);methyl sulfite;dichloride is COS(=O)[O-].COS(=O)[O-].NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1.NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1.[Cl-].[Cl-].

What is the InChIKey of bis(1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide);methyl sulfite;dichloride?

The InChIKey is DAORMGWPMUAMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H14N4O3.2CH4O3S.2ClH/c2*15-14(19)12-4-7-17(8-5-12)10-21-11-18-6-2-1-3-13(18)9-16-20;2*1-4-5(2)3;;/h2*1-9H,10-11H2,(H-,15,19);2*1H3,(H,2,3);2*1H.

What are the key properties of bis(1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide);methyl sulfite;dichloride?

bis(1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide);methyl sulfite;dichloride has a molecular weight of 837.72 g/mol, XLogP of -7.54, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide);methyl sulfite;dichloride is sourced from PubChem (CID 172936017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).