3,11-bis[3-(pyridin-2-ylmethyl)imidazol-3-ium-1-yl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene

C33H30N8+2 — CID 102336311

IUPAC3,11-bis[3-(pyridin-2-ylmethyl)imidazol-3-ium-1-yl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
SMILESc1ccc(C[n+]2ccn(-c3cccc4c3N3Cc5cccc(-n6cc[n+](Cc7ccccn7)c6)c5N(C4)C3)c2)nc1
InChIInChI=1S/C33H30N8/c1-3-13-34-28(9-1)21-36-15-17-38(23-36)30-11-5-7-26-19-41-25-40(32(26)30)20-27-8-6-12-31(33(27)41)39-18-16-37(24-39)22-29-10-2-4-14-35-29/h1-18,23-24H,19-22,25H2/q+2
InChIKeyXRNKAHXLXIDWBK-UHFFFAOYSA-N
MW538.66 g/mol
LogP4.03
Rot. Bonds6

About 3,11-bis[3-(pyridin-2-ylmethyl)imidazol-3-ium-1-yl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene

3,11-bis[3-(pyridin-2-ylmethyl)imidazol-3-ium-1-yl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene (PubChem CID 102336311) has the molecular formula C33H30N8+2 and a molecular weight of 538.66 g/mol. Its IUPAC name is 3,11-bis[3-(pyridin-2-ylmethyl)imidazol-3-ium-1-yl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene.

Molecular Properties

Compound Name3,11-bis[3-(pyridin-2-ylmethyl)imidazol-3-ium-1-yl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
PubChem CID102336311
Molecular FormulaC33H30N8+2
Molecular Weight538.66 g/mol
Exact Mass538.26
IUPAC Name3,11-bis[3-(pyridin-2-ylmethyl)imidazol-3-ium-1-yl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
SMILESc1ccc(C[n+]2ccn(-c3cccc4c3N3Cc5cccc(-n6cc[n+](Cc7ccccn7)c6)c5N(C4)C3)c2)nc1
InChIInChI=1S/C33H30N8/c1-3-13-34-28(9-1)21-36-15-17-38(23-36)30-11-5-7-26-19-41-25-40(32(26)30)20-27-8-6-12-31(33(27)41)39-18-16-37(24-39)22-29-10-2-4-14-35-29/h1-18,23-24H,19-22,25H2/q+2
InChIKeyXRNKAHXLXIDWBK-UHFFFAOYSA-N
XLogP4.03
TPSA49.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.66
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3,11-bis[3-(pyridin-2-ylmethyl)imidazol-3-ium-1-yl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
The IUPAC name of 3,11-bis[3-(pyridin-2-ylmethyl)imidazol-3-ium-1-yl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene (CID 102336311) is 3,11-bis[3-(pyridin-2-ylmethyl)imidazol-3-ium-1-yl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene.
What is the SMILES notation for 3,11-bis[3-(pyridin-2-ylmethyl)imidazol-3-ium-1-yl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
The canonical SMILES for 3,11-bis[3-(pyridin-2-ylmethyl)imidazol-3-ium-1-yl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene is c1ccc(C[n+]2ccn(-c3cccc4c3N3Cc5cccc(-n6cc[n+](Cc7ccccn7)c6)c5N(C4)C3)c2)nc1.
What is the InChIKey of 3,11-bis[3-(pyridin-2-ylmethyl)imidazol-3-ium-1-yl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
The InChIKey is XRNKAHXLXIDWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N8/c1-3-13-34-28(9-1)21-36-15-17-38(23-36)30-11-5-7-26-19-41-25-40(32(26)30)20-27-8-6-12-31(33(27)41)39-18-16-37(24-39)22-29-10-2-4-14-35-29/h1-18,23-24H,19-22,25H2/q+2.
What are the key properties of 3,11-bis[3-(pyridin-2-ylmethyl)imidazol-3-ium-1-yl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
3,11-bis[3-(pyridin-2-ylmethyl)imidazol-3-ium-1-yl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene has a molecular weight of 538.66 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11-bis[3-(pyridin-2-ylmethyl)imidazol-3-ium-1-yl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene is sourced from PubChem (CID 102336311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).