ethane;bis(nonane);1,4,7-trimethylbenzimidazole

C30H58N2 — CID 143857753

IUPACethane;bis(nonane);1,4,7-trimethylbenzimidazole
SMILESCC.CCCCCCCCC.CCCCCCCCC.Cc1ccc(C)c2c1ncn2C
InChIInChI=1S/C10H12N2.2C9H20.C2H6/c1-7-4-5-8(2)10-9(7)11-6-12(10)3;2*1-3-5-7-9-8-6-4-2;1-2/h4-6H,1-3H3;2*3-9H2,1-2H3;1-2H3
InChIKeyIIFVFHSQNIVNGJ-UHFFFAOYSA-N
MW446.81 g/mol
LogP10.73
Rot. Bonds12

About ethane;bis(nonane);1,4,7-trimethylbenzimidazole

ethane;bis(nonane);1,4,7-trimethylbenzimidazole (PubChem CID 143857753) has the molecular formula C30H58N2 and a molecular weight of 446.81 g/mol. Its IUPAC name is ethane;bis(nonane);1,4,7-trimethylbenzimidazole.

Molecular Properties

Compound Nameethane;bis(nonane);1,4,7-trimethylbenzimidazole
PubChem CID143857753
Molecular FormulaC30H58N2
Molecular Weight446.81 g/mol
Exact Mass446.46
IUPAC Nameethane;bis(nonane);1,4,7-trimethylbenzimidazole
SMILESCC.CCCCCCCCC.CCCCCCCCC.Cc1ccc(C)c2c1ncn2C
InChIInChI=1S/C10H12N2.2C9H20.C2H6/c1-7-4-5-8(2)10-9(7)11-6-12(10)3;2*1-3-5-7-9-8-6-4-2;1-2/h4-6H,1-3H3;2*3-9H2,1-2H3;1-2H3
InChIKeyIIFVFHSQNIVNGJ-UHFFFAOYSA-N
XLogP10.73
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.81
LogP ≤ 510.73
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 ethane;bis(nonane);1,4,7-trimethylbenzimidazole?
The IUPAC name of ethane;bis(nonane);1,4,7-trimethylbenzimidazole (CID 143857753) is ethane;bis(nonane);1,4,7-trimethylbenzimidazole.
What is the SMILES notation for ethane;bis(nonane);1,4,7-trimethylbenzimidazole?
The canonical SMILES for ethane;bis(nonane);1,4,7-trimethylbenzimidazole is CC.CCCCCCCCC.CCCCCCCCC.Cc1ccc(C)c2c1ncn2C.
What is the InChIKey of ethane;bis(nonane);1,4,7-trimethylbenzimidazole?
The InChIKey is IIFVFHSQNIVNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2.2C9H20.C2H6/c1-7-4-5-8(2)10-9(7)11-6-12(10)3;2*1-3-5-7-9-8-6-4-2;1-2/h4-6H,1-3H3;2*3-9H2,1-2H3;1-2H3.
What are the key properties of ethane;bis(nonane);1,4,7-trimethylbenzimidazole?
ethane;bis(nonane);1,4,7-trimethylbenzimidazole has a molecular weight of 446.81 g/mol, XLogP of 10.73, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;bis(nonane);1,4,7-trimethylbenzimidazole is sourced from PubChem (CID 143857753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).