[2,6-diamino-1-[2-[N-[2-(2,6-diaminohexanoyloxy)ethyl]-4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]anilino]ethoxy]hexylidene]oxidanium

C34H55N6O4+ — CID 143610945

About [2,6-diamino-1-[2-[N-[2-(2,6-diaminohexanoyloxy)ethyl]-4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]anilino]ethoxy]hexylidene]oxidanium

[2,6-diamino-1-[2-[N-[2-(2,6-diaminohexanoyloxy)ethyl]-4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]anilino]ethoxy]hexylidene]oxidanium (PubChem CID 143610945) has the molecular formula C34H55N6O4+ and a molecular weight of 611.85 g/mol. Its IUPAC name is [2,6-diamino-1-[2-[N-[2-(2,6-diaminohexanoyloxy)ethyl]-4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]anilino]ethoxy]hexylidene]oxidanium.

Molecular Properties

• Compound Name: [2,6-diamino-1-[2-[N-[2-(2,6-diaminohexanoyloxy)ethyl]-4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]anilino]ethoxy]hexylidene]oxidanium
• PubChem CID: 143610945
• Molecular Formula: C34H55N6O4+
• Molecular Weight: 611.85 g/mol
• Exact Mass: 611.43
• IUPAC Name: [2,6-diamino-1-[2-[N-[2-(2,6-diaminohexanoyloxy)ethyl]-4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]anilino]ethoxy]hexylidene]oxidanium
• SMILES: [H]/[O+]=C(/OCCN(CCOC(=O)C(N)CCCCN)c1ccc(/C=C/c2ccc(N(CC)CC)cc2)cc1)C(N)CCCCN
• InChI: InChI=1S/C34H54N6O4/c1-3-39(4-2)29-17-13-27(14-18-29)11-12-28-15-19-30(20-16-28)40(23-25-43-33(41)31(37)9-5-7-21-35)24-26-44-34(42)32(38)10-6-8-22-36/h11-20,31-32H,3-10,21-26,35-38H2,1-2H3/p+1/b12-11+
• InChIKey: IAKBFKLNPUXPBO-VAWYXSNFSA-O
• XLogP: 3.48
• TPSA: 167.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.85
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,6-diamino-1-[2-[N-[2-(2,6-diaminohexanoyloxy)ethyl]-4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]anilino]ethoxy]hexylidene]oxidanium?

The IUPAC name of [2,6-diamino-1-[2-[N-[2-(2,6-diaminohexanoyloxy)ethyl]-4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]anilino]ethoxy]hexylidene]oxidanium (CID 143610945) is [2,6-diamino-1-[2-[N-[2-(2,6-diaminohexanoyloxy)ethyl]-4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]anilino]ethoxy]hexylidene]oxidanium.

What is the SMILES notation for [2,6-diamino-1-[2-[N-[2-(2,6-diaminohexanoyloxy)ethyl]-4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]anilino]ethoxy]hexylidene]oxidanium?

The canonical SMILES for [2,6-diamino-1-[2-[N-[2-(2,6-diaminohexanoyloxy)ethyl]-4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]anilino]ethoxy]hexylidene]oxidanium is [H]/[O+]=C(/OCCN(CCOC(=O)C(N)CCCCN)c1ccc(/C=C/c2ccc(N(CC)CC)cc2)cc1)C(N)CCCCN.

What is the InChIKey of [2,6-diamino-1-[2-[N-[2-(2,6-diaminohexanoyloxy)ethyl]-4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]anilino]ethoxy]hexylidene]oxidanium?

The InChIKey is IAKBFKLNPUXPBO-VAWYXSNFSA-O. The full InChI is InChI=1S/C34H54N6O4/c1-3-39(4-2)29-17-13-27(14-18-29)11-12-28-15-19-30(20-16-28)40(23-25-43-33(41)31(37)9-5-7-21-35)24-26-44-34(42)32(38)10-6-8-22-36/h11-20,31-32H,3-10,21-26,35-38H2,1-2H3/p+1/b12-11+.

What are the key properties of [2,6-diamino-1-[2-[N-[2-(2,6-diaminohexanoyloxy)ethyl]-4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]anilino]ethoxy]hexylidene]oxidanium?

[2,6-diamino-1-[2-[N-[2-(2,6-diaminohexanoyloxy)ethyl]-4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]anilino]ethoxy]hexylidene]oxidanium has a molecular weight of 611.85 g/mol, XLogP of 3.48, 22 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2,6-diamino-1-[2-[N-[2-(2,6-diaminohexanoyloxy)ethyl]-4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]anilino]ethoxy]hexylidene]oxidanium is sourced from PubChem (CID 143610945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).