N-[[1-[3-[4-[(Z)-methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine

C16H20N4O2+2 — CID 136851378

About N-[[1-[3-[4-[(Z)-methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine

N-[[1-[3-[4-[(Z)-methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine (PubChem CID 136851378) has the molecular formula C16H20N4O2+2 and a molecular weight of 300.36 g/mol. Its IUPAC name is N-[[1-[3-[4-[(Z)-methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine.

Molecular Properties

• Compound Name: N-[[1-[3-[4-[(Z)-methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
• PubChem CID: 136851378
• Molecular Formula: C16H20N4O2+2
• Molecular Weight: 300.36 g/mol
• Exact Mass: 300.16
• IUPAC Name: N-[[1-[3-[4-[(Z)-methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
• SMILES: CO/N=C\c1cc[n+](CCC[n+]2ccc(C=NO)cc2)cc1
• InChI: InChI=1S/C16H19N4O2/c1-22-18-14-16-5-11-20(12-6-16)8-2-7-19-9-3-15(4-10-19)13-17-21/h3-6,9-14H,2,7-8H2,1H3/q+1/p+1/b18-14-
• InChIKey: JYWNRGUYLPRBSV-JXAWBTAJSA-O
• XLogP: 1.14
• TPSA: 61.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	300.36
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-[4-[(Z)-methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine?

The IUPAC name of N-[[1-[3-[4-[(Z)-methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine (CID 136851378) is N-[[1-[3-[4-[(Z)-methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine.

What is the SMILES notation for N-[[1-[3-[4-[(Z)-methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine?

The canonical SMILES for N-[[1-[3-[4-[(Z)-methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine is CO/N=C\c1cc[n+](CCC[n+]2ccc(C=NO)cc2)cc1.

What is the InChIKey of N-[[1-[3-[4-[(Z)-methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine?

The InChIKey is JYWNRGUYLPRBSV-JXAWBTAJSA-O. The full InChI is InChI=1S/C16H19N4O2/c1-22-18-14-16-5-11-20(12-6-16)8-2-7-19-9-3-15(4-10-19)13-17-21/h3-6,9-14H,2,7-8H2,1H3/q+1/p+1/b18-14-.

What are the key properties of N-[[1-[3-[4-[(Z)-methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine?

N-[[1-[3-[4-[(Z)-methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine has a molecular weight of 300.36 g/mol, XLogP of 1.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[3-[4-[(Z)-methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine is sourced from PubChem (CID 136851378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).