3-[bis(3-azaniumylpropyl)amino]propyl-[[10-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl)anthracen-9-yl]methyl]azanium

C39H57N4O5+3 — CID 101260160

IUPAC3-[bis(3-azaniumylpropyl)amino]propyl-[[10-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl)anthracen-9-yl]methyl]azanium
SMILES[NH3+]CCCN(CCC[NH3+])CCC[NH2+]Cc1c2ccccc2c(Cc2ccc3c(c2)OCCOCCOCCOCCO3)c2ccccc12
InChIInChI=1S/C39H54N4O5/c40-14-5-17-43(18-6-15-41)19-7-16-42-30-37-34-10-3-1-8-32(34)36(33-9-2-4-11-35(33)37)28-31-12-13-38-39(29-31)48-27-25-46-23-21-44-20-22-45-24-26-47-38/h1-4,8-13,29,42H,5-7,14-28,30,40-41H2/p+3
InChIKeyKSQOTRUXFGVRNP-UHFFFAOYSA-Q
MW661.91 g/mol
LogP2.42
Rot. Bonds14

About 3-[bis(3-azaniumylpropyl)amino]propyl-[[10-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl)anthracen-9-yl]methyl]azanium

3-[bis(3-azaniumylpropyl)amino]propyl-[[10-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl)anthracen-9-yl]methyl]azanium (PubChem CID 101260160) has the molecular formula C39H57N4O5+3 and a molecular weight of 661.91 g/mol. Its IUPAC name is 3-[bis(3-azaniumylpropyl)amino]propyl-[[10-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl)anthracen-9-yl]methyl]azanium.

Molecular Properties

Compound Name3-[bis(3-azaniumylpropyl)amino]propyl-[[10-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl)anthracen-9-yl]methyl]azanium
PubChem CID101260160
Molecular FormulaC39H57N4O5+3
Molecular Weight661.91 g/mol
Exact Mass661.43
IUPAC Name3-[bis(3-azaniumylpropyl)amino]propyl-[[10-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl)anthracen-9-yl]methyl]azanium
SMILES[NH3+]CCCN(CCC[NH3+])CCC[NH2+]Cc1c2ccccc2c(Cc2ccc3c(c2)OCCOCCOCCOCCO3)c2ccccc12
InChIInChI=1S/C39H54N4O5/c40-14-5-17-43(18-6-15-41)19-7-16-42-30-37-34-10-3-1-8-32(34)36(33-9-2-4-11-35(33)37)28-31-12-13-38-39(29-31)48-27-25-46-23-21-44-20-22-45-24-26-47-38/h1-4,8-13,29,42H,5-7,14-28,30,40-41H2/p+3
InChIKeyKSQOTRUXFGVRNP-UHFFFAOYSA-Q
XLogP2.42
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.91
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(3-azaniumylpropyl)amino]propyl-[[10-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl)anthracen-9-yl]methyl]azanium?
The IUPAC name of 3-[bis(3-azaniumylpropyl)amino]propyl-[[10-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl)anthracen-9-yl]methyl]azanium (CID 101260160) is 3-[bis(3-azaniumylpropyl)amino]propyl-[[10-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl)anthracen-9-yl]methyl]azanium.
What is the SMILES notation for 3-[bis(3-azaniumylpropyl)amino]propyl-[[10-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl)anthracen-9-yl]methyl]azanium?
The canonical SMILES for 3-[bis(3-azaniumylpropyl)amino]propyl-[[10-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl)anthracen-9-yl]methyl]azanium is [NH3+]CCCN(CCC[NH3+])CCC[NH2+]Cc1c2ccccc2c(Cc2ccc3c(c2)OCCOCCOCCOCCO3)c2ccccc12.
What is the InChIKey of 3-[bis(3-azaniumylpropyl)amino]propyl-[[10-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl)anthracen-9-yl]methyl]azanium?
The InChIKey is KSQOTRUXFGVRNP-UHFFFAOYSA-Q. The full InChI is InChI=1S/C39H54N4O5/c40-14-5-17-43(18-6-15-41)19-7-16-42-30-37-34-10-3-1-8-32(34)36(33-9-2-4-11-35(33)37)28-31-12-13-38-39(29-31)48-27-25-46-23-21-44-20-22-45-24-26-47-38/h1-4,8-13,29,42H,5-7,14-28,30,40-41H2/p+3.
What are the key properties of 3-[bis(3-azaniumylpropyl)amino]propyl-[[10-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl)anthracen-9-yl]methyl]azanium?
3-[bis(3-azaniumylpropyl)amino]propyl-[[10-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl)anthracen-9-yl]methyl]azanium has a molecular weight of 661.91 g/mol, XLogP of 2.42, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(3-azaniumylpropyl)amino]propyl-[[10-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl)anthracen-9-yl]methyl]azanium is sourced from PubChem (CID 101260160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).