NXWPVVJWQXXMDR-UHFFFAOYSA-N

C₈H₂₂Cl₂N₆ — CID 75422421

About NXWPVVJWQXXMDR-UHFFFAOYSA-N

NXWPVVJWQXXMDR-UHFFFAOYSA-N (PubChem CID 75422421) has the molecular formula C₈H₂₂Cl₂N₆ and a molecular weight of 273.21 g/mol. Its IUPAC name is 2-[6-(diaminomethylideneamino)hexyl]guanidine;dihydrochloride.

Molecular Properties

• Compound Name: NXWPVVJWQXXMDR-UHFFFAOYSA-N
• PubChem CID: 75422421
• Molecular Formula: C₈H₂₂Cl₂N₆
• Molecular Weight: 273.21 g/mol
• Exact Mass: 272.13
• IUPAC Name: 2-[6-(diaminomethylideneamino)hexyl]guanidine;dihydrochloride
• SMILES: Cl.Cl.NC(N)=NCCCCCCN=C(N)N
• InChI: InChI=1S/C8H20N6.2ClH/c9-7(10)13-5-3-1-2-4-6-14-8(11)12;;/h1-6H2,(H4,9,10,13)(H4,11,12,14);2*1H
• InChIKey: NXWPVVJWQXXMDR-UHFFFAOYSA-N
• XLogP: -0.06
• TPSA: 128.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	273.21
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of NXWPVVJWQXXMDR-UHFFFAOYSA-N?

The IUPAC name of NXWPVVJWQXXMDR-UHFFFAOYSA-N (CID 75422421) is 2-[6-(diaminomethylideneamino)hexyl]guanidine;dihydrochloride.

What is the SMILES notation for NXWPVVJWQXXMDR-UHFFFAOYSA-N?

The canonical SMILES for NXWPVVJWQXXMDR-UHFFFAOYSA-N is Cl.Cl.NC(N)=NCCCCCCN=C(N)N.

What is the InChIKey of NXWPVVJWQXXMDR-UHFFFAOYSA-N?

The InChIKey is NXWPVVJWQXXMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N6.2ClH/c9-7(10)13-5-3-1-2-4-6-14-8(11)12;;/h1-6H2,(H4,9,10,13)(H4,11,12,14);2*1H.

What are the key properties of NXWPVVJWQXXMDR-UHFFFAOYSA-N?

NXWPVVJWQXXMDR-UHFFFAOYSA-N has a molecular weight of 273.21 g/mol, XLogP of -0.06, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for NXWPVVJWQXXMDR-UHFFFAOYSA-N is sourced from PubChem (CID 75422421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 75422421 — identifiers, structure, computed properties (public domain)

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