2-[12-(3-iminobenzo[h]cinnolin-2-yl)dodecyl]benzo[h]cinnolin-3-imine;dihydrobromide

C36H42Br2N6 — CID 24740415

IUPAC2-[12-(3-iminobenzo[h]cinnolin-2-yl)dodecyl]benzo[h]cinnolin-3-imine;dihydrobromide
SMILESBr.Br.[H]/N=c1\cc2ccc3ccccc3c2nn1CCCCCCCCCCCCn1nc2c(ccc3ccccc32)c/c1=N\[H]
InChIInChI=1S/C36H40N6.2BrH/c37-33-25-29-21-19-27-15-9-11-17-31(27)35(29)39-41(33)23-13-7-5-3-1-2-4-6-8-14-24-42-34(38)26-30-22-20-28-16-10-12-18-32(28)36(30)40-42;;/h9-12,15-22,25-26,37-38H,1-8,13-14,23-24H2;2*1H/b37-33+,38-34+;;
InChIKeyYRBINPNYVQNORY-PNRDVOISSA-N
MW718.58 g/mol
LogP9.41
Rot. Bonds13

About 2-[12-(3-iminobenzo[h]cinnolin-2-yl)dodecyl]benzo[h]cinnolin-3-imine;dihydrobromide

2-[12-(3-iminobenzo[h]cinnolin-2-yl)dodecyl]benzo[h]cinnolin-3-imine;dihydrobromide (PubChem CID 24740415) has the molecular formula C36H42Br2N6 and a molecular weight of 718.58 g/mol. Its IUPAC name is 2-[12-(3-iminobenzo[h]cinnolin-2-yl)dodecyl]benzo[h]cinnolin-3-imine;dihydrobromide.

Molecular Properties

Compound Name2-[12-(3-iminobenzo[h]cinnolin-2-yl)dodecyl]benzo[h]cinnolin-3-imine;dihydrobromide
PubChem CID24740415
Molecular FormulaC36H42Br2N6
Molecular Weight718.58 g/mol
Exact Mass716.18
IUPAC Name2-[12-(3-iminobenzo[h]cinnolin-2-yl)dodecyl]benzo[h]cinnolin-3-imine;dihydrobromide
SMILESBr.Br.[H]/N=c1\cc2ccc3ccccc3c2nn1CCCCCCCCCCCCn1nc2c(ccc3ccccc32)c/c1=N\[H]
InChIInChI=1S/C36H40N6.2BrH/c37-33-25-29-21-19-27-15-9-11-17-31(27)35(29)39-41(33)23-13-7-5-3-1-2-4-6-8-14-24-42-34(38)26-30-22-20-28-16-10-12-18-32(28)36(30)40-42;;/h9-12,15-22,25-26,37-38H,1-8,13-14,23-24H2;2*1H/b37-33+,38-34+;;
InChIKeyYRBINPNYVQNORY-PNRDVOISSA-N
XLogP9.41
TPSA83.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.58
LogP ≤ 59.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[12-(3-iminobenzo[h]cinnolin-2-yl)dodecyl]benzo[h]cinnolin-3-imine;dihydrobromide?
The IUPAC name of 2-[12-(3-iminobenzo[h]cinnolin-2-yl)dodecyl]benzo[h]cinnolin-3-imine;dihydrobromide (CID 24740415) is 2-[12-(3-iminobenzo[h]cinnolin-2-yl)dodecyl]benzo[h]cinnolin-3-imine;dihydrobromide.
What is the SMILES notation for 2-[12-(3-iminobenzo[h]cinnolin-2-yl)dodecyl]benzo[h]cinnolin-3-imine;dihydrobromide?
The canonical SMILES for 2-[12-(3-iminobenzo[h]cinnolin-2-yl)dodecyl]benzo[h]cinnolin-3-imine;dihydrobromide is Br.Br.[H]/N=c1\cc2ccc3ccccc3c2nn1CCCCCCCCCCCCn1nc2c(ccc3ccccc32)c/c1=N\[H].
What is the InChIKey of 2-[12-(3-iminobenzo[h]cinnolin-2-yl)dodecyl]benzo[h]cinnolin-3-imine;dihydrobromide?
The InChIKey is YRBINPNYVQNORY-PNRDVOISSA-N. The full InChI is InChI=1S/C36H40N6.2BrH/c37-33-25-29-21-19-27-15-9-11-17-31(27)35(29)39-41(33)23-13-7-5-3-1-2-4-6-8-14-24-42-34(38)26-30-22-20-28-16-10-12-18-32(28)36(30)40-42;;/h9-12,15-22,25-26,37-38H,1-8,13-14,23-24H2;2*1H/b37-33+,38-34+;;.
What are the key properties of 2-[12-(3-iminobenzo[h]cinnolin-2-yl)dodecyl]benzo[h]cinnolin-3-imine;dihydrobromide?
2-[12-(3-iminobenzo[h]cinnolin-2-yl)dodecyl]benzo[h]cinnolin-3-imine;dihydrobromide has a molecular weight of 718.58 g/mol, XLogP of 9.41, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[12-(3-iminobenzo[h]cinnolin-2-yl)dodecyl]benzo[h]cinnolin-3-imine;dihydrobromide is sourced from PubChem (CID 24740415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).