3-(4-bromophenyl)-4-[(4-tert-butylphenyl)methyl]-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene chloride

C30H27BrClN3 — CID 170637507

IUPAC3-(4-bromophenyl)-4-[(4-tert-butylphenyl)methyl]-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene chloride
SMILESCC(C)(C)c1ccc(C[n+]2cn3ccc4c5ccccc5[nH]c4c3c2-c2ccc(Br)cc2)cc1.[Cl-]
InChIInChI=1S/C30H27BrN3.ClH/c1-30(2,3)22-12-8-20(9-13-22)18-34-19-33-17-16-25-24-6-4-5-7-26(24)32-27(25)29(33)28(34)21-10-14-23(31)15-11-21;/h4-17,19,32H,18H2,1-3H3;1H/q+1;/p-1
InChIKeyBDOPREJPKQUASI-UHFFFAOYSA-M
MW544.92 g/mol
LogP4.64
Rot. Bonds3

About 3-(4-bromophenyl)-4-[(4-tert-butylphenyl)methyl]-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene chloride

3-(4-bromophenyl)-4-[(4-tert-butylphenyl)methyl]-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene chloride (PubChem CID 170637507) has the molecular formula C30H27BrClN3 and a molecular weight of 544.92 g/mol. Its IUPAC name is 3-(4-bromophenyl)-4-[(4-tert-butylphenyl)methyl]-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene chloride.

Molecular Properties

Compound Name3-(4-bromophenyl)-4-[(4-tert-butylphenyl)methyl]-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene chloride
PubChem CID170637507
Molecular FormulaC30H27BrClN3
Molecular Weight544.92 g/mol
Exact Mass543.11
IUPAC Name3-(4-bromophenyl)-4-[(4-tert-butylphenyl)methyl]-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene chloride
SMILESCC(C)(C)c1ccc(C[n+]2cn3ccc4c5ccccc5[nH]c4c3c2-c2ccc(Br)cc2)cc1.[Cl-]
InChIInChI=1S/C30H27BrN3.ClH/c1-30(2,3)22-12-8-20(9-13-22)18-34-19-33-17-16-25-24-6-4-5-7-26(24)32-27(25)29(33)28(34)21-10-14-23(31)15-11-21;/h4-17,19,32H,18H2,1-3H3;1H/q+1;/p-1
InChIKeyBDOPREJPKQUASI-UHFFFAOYSA-M
XLogP4.64
TPSA24.08 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.92
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(4-bromophenyl)-4-[(4-tert-butylphenyl)methyl]-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene chloride?
The IUPAC name of 3-(4-bromophenyl)-4-[(4-tert-butylphenyl)methyl]-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene chloride (CID 170637507) is 3-(4-bromophenyl)-4-[(4-tert-butylphenyl)methyl]-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene chloride.
What is the SMILES notation for 3-(4-bromophenyl)-4-[(4-tert-butylphenyl)methyl]-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene chloride?
The canonical SMILES for 3-(4-bromophenyl)-4-[(4-tert-butylphenyl)methyl]-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene chloride is CC(C)(C)c1ccc(C[n+]2cn3ccc4c5ccccc5[nH]c4c3c2-c2ccc(Br)cc2)cc1.[Cl-].
What is the InChIKey of 3-(4-bromophenyl)-4-[(4-tert-butylphenyl)methyl]-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene chloride?
The InChIKey is BDOPREJPKQUASI-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H27BrN3.ClH/c1-30(2,3)22-12-8-20(9-13-22)18-34-19-33-17-16-25-24-6-4-5-7-26(24)32-27(25)29(33)28(34)21-10-14-23(31)15-11-21;/h4-17,19,32H,18H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 3-(4-bromophenyl)-4-[(4-tert-butylphenyl)methyl]-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene chloride?
3-(4-bromophenyl)-4-[(4-tert-butylphenyl)methyl]-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene chloride has a molecular weight of 544.92 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-4-[(4-tert-butylphenyl)methyl]-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene chloride is sourced from PubChem (CID 170637507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).