N'-[3-[[5-[[3-(3-aminopropylamino)propylamino]methyl]-3-(cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]methylamino]propyl]propane-1,3-diamine

C27H54N6O — CID 153264946

About N'-[3-[[5-[[3-(3-aminopropylamino)propylamino]methyl]-3-(cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]methylamino]propyl]propane-1,3-diamine

N'-[3-[[5-[[3-(3-aminopropylamino)propylamino]methyl]-3-(cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]methylamino]propyl]propane-1,3-diamine (PubChem CID 153264946) has the molecular formula C27H54N6O and a molecular weight of 478.77 g/mol. Its IUPAC name is N'-[3-[[5-[[3-(3-aminopropylamino)propylamino]methyl]-3-(cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]methylamino]propyl]propane-1,3-diamine.

Molecular Properties

• Compound Name: N'-[3-[[5-[[3-(3-aminopropylamino)propylamino]methyl]-3-(cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]methylamino]propyl]propane-1,3-diamine
• PubChem CID: 153264946
• Molecular Formula: C27H54N6O
• Molecular Weight: 478.77 g/mol
• Exact Mass: 478.44
• IUPAC Name: N'-[3-[[5-[[3-(3-aminopropylamino)propylamino]methyl]-3-(cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]methylamino]propyl]propane-1,3-diamine
• SMILES: NCCCNCCCNCC1=CC(OCC2CCCCC2)=CC(CNCCCNCCCN)C1
• InChI: InChI=1S/C27H54N6O/c28-10-4-12-30-14-6-16-32-21-25-18-26(22-33-17-7-15-31-13-5-11-29)20-27(19-25)34-23-24-8-2-1-3-9-24/h19-20,24-25,30-33H,1-18,21-23,28-29H2
• InChIKey: WVZFEKVVCZNLBP-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 109.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.77
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[3-[[5-[[3-(3-aminopropylamino)propylamino]methyl]-3-(cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]methylamino]propyl]propane-1,3-diamine?

The IUPAC name of N'-[3-[[5-[[3-(3-aminopropylamino)propylamino]methyl]-3-(cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]methylamino]propyl]propane-1,3-diamine (CID 153264946) is N'-[3-[[5-[[3-(3-aminopropylamino)propylamino]methyl]-3-(cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]methylamino]propyl]propane-1,3-diamine.

What is the SMILES notation for N'-[3-[[5-[[3-(3-aminopropylamino)propylamino]methyl]-3-(cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]methylamino]propyl]propane-1,3-diamine?

The canonical SMILES for N'-[3-[[5-[[3-(3-aminopropylamino)propylamino]methyl]-3-(cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]methylamino]propyl]propane-1,3-diamine is NCCCNCCCNCC1=CC(OCC2CCCCC2)=CC(CNCCCNCCCN)C1.

What is the InChIKey of N'-[3-[[5-[[3-(3-aminopropylamino)propylamino]methyl]-3-(cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]methylamino]propyl]propane-1,3-diamine?

The InChIKey is WVZFEKVVCZNLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54N6O/c28-10-4-12-30-14-6-16-32-21-25-18-26(22-33-17-7-15-31-13-5-11-29)20-27(19-25)34-23-24-8-2-1-3-9-24/h19-20,24-25,30-33H,1-18,21-23,28-29H2.

What are the key properties of N'-[3-[[5-[[3-(3-aminopropylamino)propylamino]methyl]-3-(cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]methylamino]propyl]propane-1,3-diamine?

N'-[3-[[5-[[3-(3-aminopropylamino)propylamino]methyl]-3-(cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]methylamino]propyl]propane-1,3-diamine has a molecular weight of 478.77 g/mol, XLogP of 2.25, 21 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-[[5-[[3-(3-aminopropylamino)propylamino]methyl]-3-(cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]methylamino]propyl]propane-1,3-diamine is sourced from PubChem (CID 153264946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).