16,16-bis(1H-pyrrol-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride

C23H20ClN3 — CID 15195251

IUPAC16,16-bis(1H-pyrrol-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride
SMILES[Cl-].c1ccc2c(c1)C1CC(c3cc[nH]c3)(c3cc[nH]c3)C2c2cccc[n+]21
InChIInChI=1S/C23H20N3.ClH/c1-2-6-19-18(5-1)21-13-23(16-8-10-24-14-16,17-9-11-25-15-17)22(19)20-7-3-4-12-26(20)21;/h1-12,14-15,21-22,24-25H,13H2;1H/q+1;/p-1
InChIKeyADCFKKOLMIUWMI-UHFFFAOYSA-M
MW373.89 g/mol
LogP1.06
Rot. Bonds2

About 16,16-bis(1H-pyrrol-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride

16,16-bis(1H-pyrrol-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride (PubChem CID 15195251) has the molecular formula C23H20ClN3 and a molecular weight of 373.89 g/mol. Its IUPAC name is 16,16-bis(1H-pyrrol-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride.

Molecular Properties

Compound Name16,16-bis(1H-pyrrol-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride
PubChem CID15195251
Molecular FormulaC23H20ClN3
Molecular Weight373.89 g/mol
Exact Mass373.13
IUPAC Name16,16-bis(1H-pyrrol-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride
SMILES[Cl-].c1ccc2c(c1)C1CC(c3cc[nH]c3)(c3cc[nH]c3)C2c2cccc[n+]21
InChIInChI=1S/C23H20N3.ClH/c1-2-6-19-18(5-1)21-13-23(16-8-10-24-14-16,17-9-11-25-15-17)22(19)20-7-3-4-12-26(20)21;/h1-12,14-15,21-22,24-25H,13H2;1H/q+1;/p-1
InChIKeyADCFKKOLMIUWMI-UHFFFAOYSA-M
XLogP1.06
TPSA35.46 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.89
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 16,16-bis(1H-pyrrol-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride?
The IUPAC name of 16,16-bis(1H-pyrrol-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride (CID 15195251) is 16,16-bis(1H-pyrrol-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride.
What is the SMILES notation for 16,16-bis(1H-pyrrol-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride?
The canonical SMILES for 16,16-bis(1H-pyrrol-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride is [Cl-].c1ccc2c(c1)C1CC(c3cc[nH]c3)(c3cc[nH]c3)C2c2cccc[n+]21.
What is the InChIKey of 16,16-bis(1H-pyrrol-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride?
The InChIKey is ADCFKKOLMIUWMI-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H20N3.ClH/c1-2-6-19-18(5-1)21-13-23(16-8-10-24-14-16,17-9-11-25-15-17)22(19)20-7-3-4-12-26(20)21;/h1-12,14-15,21-22,24-25H,13H2;1H/q+1;/p-1.
What are the key properties of 16,16-bis(1H-pyrrol-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride?
16,16-bis(1H-pyrrol-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride has a molecular weight of 373.89 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 16,16-bis(1H-pyrrol-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride is sourced from PubChem (CID 15195251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).