6-bromo-1-[(E)-(1-heptylbenzimidazol-2-yl)iminomethyl]naphthalen-2-ol

C25H26BrN3O — CID 135606674

IUPAC6-bromo-1-[(E)-(1-heptylbenzimidazol-2-yl)iminomethyl]naphthalen-2-ol
SMILESCCCCCCCn1c(/N=C/c2c(O)ccc3cc(Br)ccc23)nc2ccccc21
InChIInChI=1S/C25H26BrN3O/c1-2-3-4-5-8-15-29-23-10-7-6-9-22(23)28-25(29)27-17-21-20-13-12-19(26)16-18(20)11-14-24(21)30/h6-7,9-14,16-17,30H,2-5,8,15H2,1H3/b27-17+
InChIKeyBOANZMCHWBCNPE-WPWMEQJKSA-N
MW464.41 g/mol
LogP7.38
Rot. Bonds8

About 6-bromo-1-[(E)-(1-heptylbenzimidazol-2-yl)iminomethyl]naphthalen-2-ol

6-bromo-1-[(E)-(1-heptylbenzimidazol-2-yl)iminomethyl]naphthalen-2-ol (PubChem CID 135606674) has the molecular formula C25H26BrN3O and a molecular weight of 464.41 g/mol. Its IUPAC name is 6-bromo-1-[(E)-(1-heptylbenzimidazol-2-yl)iminomethyl]naphthalen-2-ol.

Molecular Properties

Compound Name6-bromo-1-[(E)-(1-heptylbenzimidazol-2-yl)iminomethyl]naphthalen-2-ol
PubChem CID135606674
Molecular FormulaC25H26BrN3O
Molecular Weight464.41 g/mol
Exact Mass463.13
IUPAC Name6-bromo-1-[(E)-(1-heptylbenzimidazol-2-yl)iminomethyl]naphthalen-2-ol
SMILESCCCCCCCn1c(/N=C/c2c(O)ccc3cc(Br)ccc23)nc2ccccc21
InChIInChI=1S/C25H26BrN3O/c1-2-3-4-5-8-15-29-23-10-7-6-9-22(23)28-25(29)27-17-21-20-13-12-19(26)16-18(20)11-14-24(21)30/h6-7,9-14,16-17,30H,2-5,8,15H2,1H3/b27-17+
InChIKeyBOANZMCHWBCNPE-WPWMEQJKSA-N
XLogP7.38
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.41
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]phenol
CID 135641159
2-[(E)-(1-hexadecylbenzimidazol-2-yl)iminomethyl]-4-methoxyphenol
CID 135549648
4-bromo-2-[(1-ethylbenzimidazol-2-yl)iminomethyl]phenol
CID 3598665
1-[(1-methylbenzimidazol-2-yl)iminomethyl]naphthalen-2-ol
CID 680090
1-[(1-benzylbenzimidazol-2-yl)iminomethyl]naphthalen-2-ol
CID 1215311
1-[(1-propan-2-ylbenzimidazol-2-yl)iminomethyl]naphthalen-2-ol
CID 918401
3-tert-butyl-1-[(E)-(1-heptylbenzimidazol-2-yl)iminomethyl]-6,7,8,9-tetrahydrodibenzofuran-2-ol
CID 135437706
2-[(E)-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]iminomethyl]phenol
CID 135822358
2-(4-bromophenyl)-1-decylbenzimidazole
CID 17001133
2-(4-bromophenyl)-1-undecylbenzimidazole
CID 17001134
6-bromo-1-[(1,3,5-trimethylpyrazol-4-yl)iminomethyl]naphthalen-2-ol
CID 1278069
3-[(E)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-2-propylquinazolin-4-one
CID 135650599

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[(E)-(1-heptylbenzimidazol-2-yl)iminomethyl]naphthalen-2-ol?
The IUPAC name of 6-bromo-1-[(E)-(1-heptylbenzimidazol-2-yl)iminomethyl]naphthalen-2-ol (CID 135606674) is 6-bromo-1-[(E)-(1-heptylbenzimidazol-2-yl)iminomethyl]naphthalen-2-ol.
What is the SMILES notation for 6-bromo-1-[(E)-(1-heptylbenzimidazol-2-yl)iminomethyl]naphthalen-2-ol?
The canonical SMILES for 6-bromo-1-[(E)-(1-heptylbenzimidazol-2-yl)iminomethyl]naphthalen-2-ol is CCCCCCCn1c(/N=C/c2c(O)ccc3cc(Br)ccc23)nc2ccccc21.
What is the InChIKey of 6-bromo-1-[(E)-(1-heptylbenzimidazol-2-yl)iminomethyl]naphthalen-2-ol?
The InChIKey is BOANZMCHWBCNPE-WPWMEQJKSA-N. The full InChI is InChI=1S/C25H26BrN3O/c1-2-3-4-5-8-15-29-23-10-7-6-9-22(23)28-25(29)27-17-21-20-13-12-19(26)16-18(20)11-14-24(21)30/h6-7,9-14,16-17,30H,2-5,8,15H2,1H3/b27-17+.
What are the key properties of 6-bromo-1-[(E)-(1-heptylbenzimidazol-2-yl)iminomethyl]naphthalen-2-ol?
6-bromo-1-[(E)-(1-heptylbenzimidazol-2-yl)iminomethyl]naphthalen-2-ol has a molecular weight of 464.41 g/mol, XLogP of 7.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[(E)-(1-heptylbenzimidazol-2-yl)iminomethyl]naphthalen-2-ol is sourced from PubChem (CID 135606674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).