2-[4-dodecoxy-6-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-1-methylbenzimidazole

C33H41N5O — CID 71295623

IUPAC2-[4-dodecoxy-6-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-1-methylbenzimidazole
SMILESCCCCCCCCCCCCOc1cc(-c2nc3ccccc3n2C)nc(-c2nc3ccccc3n2C)c1
InChIInChI=1S/C33H41N5O/c1-4-5-6-7-8-9-10-11-12-17-22-39-25-23-28(32-35-26-18-13-15-20-30(26)37(32)2)34-29(24-25)33-36-27-19-14-16-21-31(27)38(33)3/h13-16,18-21,23-24H,4-12,17,22H2,1-3H3
InChIKeyXWXAXUWAHLTSKN-UHFFFAOYSA-N
MW523.73 g/mol
LogP8.49
Rot. Bonds14

About 2-[4-dodecoxy-6-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-1-methylbenzimidazole

2-[4-dodecoxy-6-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-1-methylbenzimidazole (PubChem CID 71295623) has the molecular formula C33H41N5O and a molecular weight of 523.73 g/mol. Its IUPAC name is 2-[4-dodecoxy-6-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-1-methylbenzimidazole.

Molecular Properties

Compound Name2-[4-dodecoxy-6-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-1-methylbenzimidazole
PubChem CID71295623
Molecular FormulaC33H41N5O
Molecular Weight523.73 g/mol
Exact Mass523.33
IUPAC Name2-[4-dodecoxy-6-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-1-methylbenzimidazole
SMILESCCCCCCCCCCCCOc1cc(-c2nc3ccccc3n2C)nc(-c2nc3ccccc3n2C)c1
InChIInChI=1S/C33H41N5O/c1-4-5-6-7-8-9-10-11-12-17-22-39-25-23-28(32-35-26-18-13-15-20-30(26)37(32)2)34-29(24-25)33-36-27-19-14-16-21-31(27)38(33)3/h13-16,18-21,23-24H,4-12,17,22H2,1-3H3
InChIKeyXWXAXUWAHLTSKN-UHFFFAOYSA-N
XLogP8.49
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.73
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-[6-(1-methylbenzimidazol-2-yl)-4-phenyl-2-pyridinyl]benzimidazole
CID 15804948
cobalt(3+);1-(2-hexoxyethyl)-2-[6-[1-(2-hexoxyethyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazole;trichloride
CID 70013930
6-hexoxy-1,2-diphenylbenzimidazole
CID 70171573
hexyl 1-methylbenzimidazole-2-carboxylate
CID 135058343
1-(hexoxymethyl)-2-[6-[1-(hexoxymethyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazole;iron(2+);dichloride
CID 70013202
2-[3,5-bis(1-decylbenzimidazol-2-yl)phenyl]-1-decylbenzimidazole
CID 102531556
1-hexyl-2-[6-(1-hexylbenzimidazol-2-yl)-2-pyridinyl]benzimidazole;iron(2+);dichloride
CID 70011887
6-hexoxy-2-(3-methylphenyl)-1-phenylbenzimidazole
CID 141037240
(Z)-3-(2-chloro-4-nonoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 110530526
1-butyl-2-(1-butylbenzimidazol-2-yl)benzimidazole
CID 4014777
(E)-2-(1-methylbenzimidazol-2-yl)-3-(4-pentoxyphenyl)prop-2-enenitrile
CID 18291334
2,3-didodecoxyquinoxaline
CID 139934452

Frequently Asked Questions

What is the IUPAC name of 2-[4-dodecoxy-6-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-1-methylbenzimidazole?
The IUPAC name of 2-[4-dodecoxy-6-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-1-methylbenzimidazole (CID 71295623) is 2-[4-dodecoxy-6-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-1-methylbenzimidazole.
What is the SMILES notation for 2-[4-dodecoxy-6-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-1-methylbenzimidazole?
The canonical SMILES for 2-[4-dodecoxy-6-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-1-methylbenzimidazole is CCCCCCCCCCCCOc1cc(-c2nc3ccccc3n2C)nc(-c2nc3ccccc3n2C)c1.
What is the InChIKey of 2-[4-dodecoxy-6-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-1-methylbenzimidazole?
The InChIKey is XWXAXUWAHLTSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O/c1-4-5-6-7-8-9-10-11-12-17-22-39-25-23-28(32-35-26-18-13-15-20-30(26)37(32)2)34-29(24-25)33-36-27-19-14-16-21-31(27)38(33)3/h13-16,18-21,23-24H,4-12,17,22H2,1-3H3.
What are the key properties of 2-[4-dodecoxy-6-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-1-methylbenzimidazole?
2-[4-dodecoxy-6-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-1-methylbenzimidazole has a molecular weight of 523.73 g/mol, XLogP of 8.49, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-dodecoxy-6-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-1-methylbenzimidazole is sourced from PubChem (CID 71295623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).