N-[2-[2-[2-[2-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)ethoxy]ethoxy]ethoxy]ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine;dihydroiodide

C18H38I2N6O3 — CID 3068118

About N-[2-[2-[2-[2-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)ethoxy]ethoxy]ethoxy]ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine;dihydroiodide

N-[2-[2-[2-[2-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)ethoxy]ethoxy]ethoxy]ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine;dihydroiodide (PubChem CID 3068118) has the molecular formula C18H38I2N6O3 and a molecular weight of 640.35 g/mol. Its IUPAC name is N-[2-[2-[2-[2-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)ethoxy]ethoxy]ethoxy]ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine;dihydroiodide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)ethoxy]ethoxy]ethoxy]ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine;dihydroiodide
• PubChem CID: 3068118
• Molecular Formula: C18H38I2N6O3
• Molecular Weight: 640.35 g/mol
• Exact Mass: 640.11
• IUPAC Name: N-[2-[2-[2-[2-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)ethoxy]ethoxy]ethoxy]ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine;dihydroiodide
• SMILES: C1CCNC(NCCOCCOCCOCCNC2=NCCCCN2)=NC1.I.I
• InChI: InChI=1S/C18H36N6O3.2HI/c1-2-6-20-17(19-5-1)23-9-11-25-13-15-27-16-14-26-12-10-24-18-21-7-3-4-8-22-18;;/h1-16H2,(H2,19,20,23)(H2,21,22,24);2*1H
• InChIKey: BNYJBPYRGPPPGC-UHFFFAOYSA-N
• XLogP: 0.93
• TPSA: 100.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.35
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)ethoxy]ethoxy]ethoxy]ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine;dihydroiodide?

The IUPAC name of N-[2-[2-[2-[2-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)ethoxy]ethoxy]ethoxy]ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine;dihydroiodide (CID 3068118) is N-[2-[2-[2-[2-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)ethoxy]ethoxy]ethoxy]ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine;dihydroiodide.

What is the SMILES notation for N-[2-[2-[2-[2-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)ethoxy]ethoxy]ethoxy]ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine;dihydroiodide?

The canonical SMILES for N-[2-[2-[2-[2-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)ethoxy]ethoxy]ethoxy]ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine;dihydroiodide is C1CCNC(NCCOCCOCCOCCNC2=NCCCCN2)=NC1.I.I.

What is the InChIKey of N-[2-[2-[2-[2-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)ethoxy]ethoxy]ethoxy]ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine;dihydroiodide?

The InChIKey is BNYJBPYRGPPPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N6O3.2HI/c1-2-6-20-17(19-5-1)23-9-11-25-13-15-27-16-14-26-12-10-24-18-21-7-3-4-8-22-18;;/h1-16H2,(H2,19,20,23)(H2,21,22,24);2*1H.

What are the key properties of N-[2-[2-[2-[2-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)ethoxy]ethoxy]ethoxy]ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine;dihydroiodide?

N-[2-[2-[2-[2-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)ethoxy]ethoxy]ethoxy]ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine;dihydroiodide has a molecular weight of 640.35 g/mol, XLogP of 0.93, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)ethoxy]ethoxy]ethoxy]ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine;dihydroiodide is sourced from PubChem (CID 3068118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).