6-(13-methyl-6,13-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaen-6-yl)hexanoic acid;bromide;iodide

C21H22BrIN2O2 — CID 10506632

IUPAC6-(13-methyl-6,13-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaen-6-yl)hexanoic acid;bromide;iodide
SMILESC[n+]1cc2ccc3c[n+](CCCCCC(=O)O)cc4ccc(c1)c2c34.[Br-].[I-]
InChIInChI=1S/C21H21N2O2.BrH.HI/c1-22-11-15-6-8-17-13-23(10-4-2-3-5-19(24)25)14-18-9-7-16(12-22)20(15)21(17)18;;/h6-9,11-14H,2-5,10H2,1H3;2*1H/q+1;;/p-1
InChIKeyIOZWQKYHIVWZHB-UHFFFAOYSA-M
MW541.23 g/mol
LogP-2.65
Rot. Bonds6

About 6-(13-methyl-6,13-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaen-6-yl)hexanoic acid;bromide;iodide

6-(13-methyl-6,13-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaen-6-yl)hexanoic acid;bromide;iodide (PubChem CID 10506632) has the molecular formula C21H22BrIN2O2 and a molecular weight of 541.23 g/mol. Its IUPAC name is 6-(13-methyl-6,13-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaen-6-yl)hexanoic acid;bromide;iodide.

Molecular Properties

Compound Name6-(13-methyl-6,13-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaen-6-yl)hexanoic acid;bromide;iodide
PubChem CID10506632
Molecular FormulaC21H22BrIN2O2
Molecular Weight541.23 g/mol
Exact Mass539.99
IUPAC Name6-(13-methyl-6,13-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaen-6-yl)hexanoic acid;bromide;iodide
SMILESC[n+]1cc2ccc3c[n+](CCCCCC(=O)O)cc4ccc(c1)c2c34.[Br-].[I-]
InChIInChI=1S/C21H21N2O2.BrH.HI/c1-22-11-15-6-8-17-13-23(10-4-2-3-5-19(24)25)14-18-9-7-16(12-22)20(15)21(17)18;;/h6-9,11-14H,2-5,10H2,1H3;2*1H/q+1;;/p-1
InChIKeyIOZWQKYHIVWZHB-UHFFFAOYSA-M
XLogP-2.65
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.23
LogP ≤ 5-2.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-(13-methyl-6,13-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaen-6-yl)hexanoic acid;bromide;iodide with MolForge

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Related Compounds

6-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]hexanoic acid
CID 59445283
decanoic acid;pyrene
CID 87535233
pyrene;tetradecanoic acid
CID 161467828
6-[4-[(E)-prop-1-enyl]pyridin-1-ium-1-yl]hexanoic acid
CID 153366595
6-[4-[7-(diethylamino)-2-oxochromen-3-yl]pyridin-1-ium-1-yl]hexanoic acid bromide
CID 135222076
1-(5-carboxypentyl)-4-methylpyridin-1-ium-3-sulfonate
CID 22924831
6-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid
CID 66643442
dodecanedioic acid;1,4-xylene
CID 66586315
5-[4-[1-(5-hydroperoxypentyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]pentanoic acid
CID 20661165
4-(4-fluoropyridin-1-ium-1-yl)butanoic acid bromide
CID 84750816
methanol;tridecanedioic acid
CID 175511493
6-[4-[4-[6-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid
CID 121289791

Frequently Asked Questions

What is the IUPAC name of 6-(13-methyl-6,13-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaen-6-yl)hexanoic acid;bromide;iodide?
The IUPAC name of 6-(13-methyl-6,13-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaen-6-yl)hexanoic acid;bromide;iodide (CID 10506632) is 6-(13-methyl-6,13-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaen-6-yl)hexanoic acid;bromide;iodide.
What is the SMILES notation for 6-(13-methyl-6,13-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaen-6-yl)hexanoic acid;bromide;iodide?
The canonical SMILES for 6-(13-methyl-6,13-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaen-6-yl)hexanoic acid;bromide;iodide is C[n+]1cc2ccc3c[n+](CCCCCC(=O)O)cc4ccc(c1)c2c34.[Br-].[I-].
What is the InChIKey of 6-(13-methyl-6,13-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaen-6-yl)hexanoic acid;bromide;iodide?
The InChIKey is IOZWQKYHIVWZHB-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21N2O2.BrH.HI/c1-22-11-15-6-8-17-13-23(10-4-2-3-5-19(24)25)14-18-9-7-16(12-22)20(15)21(17)18;;/h6-9,11-14H,2-5,10H2,1H3;2*1H/q+1;;/p-1.
What are the key properties of 6-(13-methyl-6,13-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaen-6-yl)hexanoic acid;bromide;iodide?
6-(13-methyl-6,13-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaen-6-yl)hexanoic acid;bromide;iodide has a molecular weight of 541.23 g/mol, XLogP of -2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(13-methyl-6,13-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaen-6-yl)hexanoic acid;bromide;iodide is sourced from PubChem (CID 10506632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).