6-amino-2-[[7-amino-3-(methylamino)hept-1-en-2-yl]amino]hexanal

C₁₄H₃₀N₄O — CID 171080465

About 6-amino-2-[[7-amino-3-(methylamino)hept-1-en-2-yl]amino]hexanal

6-amino-2-[[7-amino-3-(methylamino)hept-1-en-2-yl]amino]hexanal (PubChem CID 171080465) has the molecular formula C₁₄H₃₀N₄O and a molecular weight of 270.42 g/mol. Its IUPAC name is 6-amino-2-[[7-amino-3-(methylamino)hept-1-en-2-yl]amino]hexanal.

Molecular Properties

• Compound Name: 6-amino-2-[[7-amino-3-(methylamino)hept-1-en-2-yl]amino]hexanal
• PubChem CID: 171080465
• Molecular Formula: C₁₄H₃₀N₄O
• Molecular Weight: 270.42 g/mol
• Exact Mass: 270.24
• IUPAC Name: 6-amino-2-[[7-amino-3-(methylamino)hept-1-en-2-yl]amino]hexanal
• SMILES: C=C(NC(C=O)CCCCN)C(CCCCN)NC
• InChI: InChI=1S/C14H30N4O/c1-12(14(17-2)8-4-6-10-16)18-13(11-19)7-3-5-9-15/h11,13-14,17-18H,1,3-10,15-16H2,2H3
• InChIKey: GFRVEMQEICLLDI-UHFFFAOYSA-N
• XLogP: 0.50
• TPSA: 93.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	270.42
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[7-amino-3-(methylamino)hept-1-en-2-yl]amino]hexanal?

The IUPAC name of 6-amino-2-[[7-amino-3-(methylamino)hept-1-en-2-yl]amino]hexanal (CID 171080465) is 6-amino-2-[[7-amino-3-(methylamino)hept-1-en-2-yl]amino]hexanal.

What is the SMILES notation for 6-amino-2-[[7-amino-3-(methylamino)hept-1-en-2-yl]amino]hexanal?

The canonical SMILES for 6-amino-2-[[7-amino-3-(methylamino)hept-1-en-2-yl]amino]hexanal is C=C(NC(C=O)CCCCN)C(CCCCN)NC.

What is the InChIKey of 6-amino-2-[[7-amino-3-(methylamino)hept-1-en-2-yl]amino]hexanal?

The InChIKey is GFRVEMQEICLLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4O/c1-12(14(17-2)8-4-6-10-16)18-13(11-19)7-3-5-9-15/h11,13-14,17-18H,1,3-10,15-16H2,2H3.

What are the key properties of 6-amino-2-[[7-amino-3-(methylamino)hept-1-en-2-yl]amino]hexanal?

6-amino-2-[[7-amino-3-(methylamino)hept-1-en-2-yl]amino]hexanal has a molecular weight of 270.42 g/mol, XLogP of 0.50, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[7-amino-3-(methylamino)hept-1-en-2-yl]amino]hexanal is sourced from PubChem (CID 171080465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171080465 — identifiers, structure, computed properties (public domain)

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