6-chloro-1-dodecyl-2-methylbenzimidazole

C20H31ClN2 — CID 139664986

IUPAC6-chloro-1-dodecyl-2-methylbenzimidazole
SMILESCCCCCCCCCCCCn1c(C)nc2ccc(Cl)cc21
InChIInChI=1S/C20H31ClN2/c1-3-4-5-6-7-8-9-10-11-12-15-23-17(2)22-19-14-13-18(21)16-20(19)23/h13-14,16H,3-12,15H2,1-2H3
InChIKeyMWAVLWYEDIYGJY-UHFFFAOYSA-N
MW334.94 g/mol
LogP6.92
Rot. Bonds11

About 6-chloro-1-dodecyl-2-methylbenzimidazole

6-chloro-1-dodecyl-2-methylbenzimidazole (PubChem CID 139664986) has the molecular formula C20H31ClN2 and a molecular weight of 334.94 g/mol. Its IUPAC name is 6-chloro-1-dodecyl-2-methylbenzimidazole.

Molecular Properties

Compound Name6-chloro-1-dodecyl-2-methylbenzimidazole
PubChem CID139664986
Molecular FormulaC20H31ClN2
Molecular Weight334.94 g/mol
Exact Mass334.22
IUPAC Name6-chloro-1-dodecyl-2-methylbenzimidazole
SMILESCCCCCCCCCCCCn1c(C)nc2ccc(Cl)cc21
InChIInChI=1S/C20H31ClN2/c1-3-4-5-6-7-8-9-10-11-12-15-23-17(2)22-19-14-13-18(21)16-20(19)23/h13-14,16H,3-12,15H2,1-2H3
InChIKeyMWAVLWYEDIYGJY-UHFFFAOYSA-N
XLogP6.92
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.94
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-dodecyl-2-methylbenzimidazole?
The IUPAC name of 6-chloro-1-dodecyl-2-methylbenzimidazole (CID 139664986) is 6-chloro-1-dodecyl-2-methylbenzimidazole.
What is the SMILES notation for 6-chloro-1-dodecyl-2-methylbenzimidazole?
The canonical SMILES for 6-chloro-1-dodecyl-2-methylbenzimidazole is CCCCCCCCCCCCn1c(C)nc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-1-dodecyl-2-methylbenzimidazole?
The InChIKey is MWAVLWYEDIYGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN2/c1-3-4-5-6-7-8-9-10-11-12-15-23-17(2)22-19-14-13-18(21)16-20(19)23/h13-14,16H,3-12,15H2,1-2H3.
What are the key properties of 6-chloro-1-dodecyl-2-methylbenzimidazole?
6-chloro-1-dodecyl-2-methylbenzimidazole has a molecular weight of 334.94 g/mol, XLogP of 6.92, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-dodecyl-2-methylbenzimidazole is sourced from PubChem (CID 139664986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).