bis(dibutyl-[3-(6,7,8,9-tetrahydro-5H-carbazole-3-carbonyloxy)propyl]azanium);sulfate

C48H74N4O8S — CID 145453309

IUPACbis(dibutyl-[3-(6,7,8,9-tetrahydro-5H-carbazole-3-carbonyloxy)propyl]azanium);sulfate
SMILESCCCC[NH+](CCCC)CCCOC(=O)c1ccc2[nH]c3c(c2c1)CCCC3.CCCC[NH+](CCCC)CCCOC(=O)c1ccc2[nH]c3c(c2c1)CCCC3.O=S(=O)([O-])[O-]
InChIInChI=1S/2C24H36N2O2.H2O4S/c2*1-3-5-14-26(15-6-4-2)16-9-17-28-24(27)19-12-13-23-21(18-19)20-10-7-8-11-22(20)25-23;1-5(2,3)4/h2*12-13,18,25H,3-11,14-17H2,1-2H3;(H2,1,2,3,4)
InChIKeyVFXZQIFRPUHTRU-UHFFFAOYSA-N
MW867.21 g/mol
LogP6.82
Rot. Bonds22

About bis(dibutyl-[3-(6,7,8,9-tetrahydro-5H-carbazole-3-carbonyloxy)propyl]azanium);sulfate

bis(dibutyl-[3-(6,7,8,9-tetrahydro-5H-carbazole-3-carbonyloxy)propyl]azanium);sulfate (PubChem CID 145453309) has the molecular formula C48H74N4O8S and a molecular weight of 867.21 g/mol. Its IUPAC name is bis(dibutyl-[3-(6,7,8,9-tetrahydro-5H-carbazole-3-carbonyloxy)propyl]azanium);sulfate.

Molecular Properties

Compound Namebis(dibutyl-[3-(6,7,8,9-tetrahydro-5H-carbazole-3-carbonyloxy)propyl]azanium);sulfate
PubChem CID145453309
Molecular FormulaC48H74N4O8S
Molecular Weight867.21 g/mol
Exact Mass866.52
IUPAC Namebis(dibutyl-[3-(6,7,8,9-tetrahydro-5H-carbazole-3-carbonyloxy)propyl]azanium);sulfate
SMILESCCCC[NH+](CCCC)CCCOC(=O)c1ccc2[nH]c3c(c2c1)CCCC3.CCCC[NH+](CCCC)CCCOC(=O)c1ccc2[nH]c3c(c2c1)CCCC3.O=S(=O)([O-])[O-]
InChIInChI=1S/2C24H36N2O2.H2O4S/c2*1-3-5-14-26(15-6-4-2)16-9-17-28-24(27)19-12-13-23-21(18-19)20-10-7-8-11-22(20)25-23;1-5(2,3)4/h2*12-13,18,25H,3-11,14-17H2,1-2H3;(H2,1,2,3,4)
InChIKeyVFXZQIFRPUHTRU-UHFFFAOYSA-N
XLogP6.82
TPSA173.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.21
LogP ≤ 56.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(dibutyl-[3-(6,7,8,9-tetrahydro-5H-carbazole-3-carbonyloxy)propyl]azanium);sulfate?
The IUPAC name of bis(dibutyl-[3-(6,7,8,9-tetrahydro-5H-carbazole-3-carbonyloxy)propyl]azanium);sulfate (CID 145453309) is bis(dibutyl-[3-(6,7,8,9-tetrahydro-5H-carbazole-3-carbonyloxy)propyl]azanium);sulfate.
What is the SMILES notation for bis(dibutyl-[3-(6,7,8,9-tetrahydro-5H-carbazole-3-carbonyloxy)propyl]azanium);sulfate?
The canonical SMILES for bis(dibutyl-[3-(6,7,8,9-tetrahydro-5H-carbazole-3-carbonyloxy)propyl]azanium);sulfate is CCCC[NH+](CCCC)CCCOC(=O)c1ccc2[nH]c3c(c2c1)CCCC3.CCCC[NH+](CCCC)CCCOC(=O)c1ccc2[nH]c3c(c2c1)CCCC3.O=S(=O)([O-])[O-].
What is the InChIKey of bis(dibutyl-[3-(6,7,8,9-tetrahydro-5H-carbazole-3-carbonyloxy)propyl]azanium);sulfate?
The InChIKey is VFXZQIFRPUHTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H36N2O2.H2O4S/c2*1-3-5-14-26(15-6-4-2)16-9-17-28-24(27)19-12-13-23-21(18-19)20-10-7-8-11-22(20)25-23;1-5(2,3)4/h2*12-13,18,25H,3-11,14-17H2,1-2H3;(H2,1,2,3,4).
What are the key properties of bis(dibutyl-[3-(6,7,8,9-tetrahydro-5H-carbazole-3-carbonyloxy)propyl]azanium);sulfate?
bis(dibutyl-[3-(6,7,8,9-tetrahydro-5H-carbazole-3-carbonyloxy)propyl]azanium);sulfate has a molecular weight of 867.21 g/mol, XLogP of 6.82, 22 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dibutyl-[3-(6,7,8,9-tetrahydro-5H-carbazole-3-carbonyloxy)propyl]azanium);sulfate is sourced from PubChem (CID 145453309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).