1-(6-nitro-1H-benzimidazol-2-yl)ethyl hexadecanoate

C25H39N3O4 — CID 141392972

IUPAC1-(6-nitro-1H-benzimidazol-2-yl)ethyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(C)c1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C25H39N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24(29)32-20(2)25-26-22-18-17-21(28(30)31)19-23(22)27-25/h17-20H,3-16H2,1-2H3,(H,26,27)
InChIKeyOTARLMKKYXVGFO-UHFFFAOYSA-N
MW445.60 g/mol
LogP7.56
Rot. Bonds17

About 1-(6-nitro-1H-benzimidazol-2-yl)ethyl hexadecanoate

1-(6-nitro-1H-benzimidazol-2-yl)ethyl hexadecanoate (PubChem CID 141392972) has the molecular formula C25H39N3O4 and a molecular weight of 445.60 g/mol. Its IUPAC name is 1-(6-nitro-1H-benzimidazol-2-yl)ethyl hexadecanoate.

Molecular Properties

Compound Name1-(6-nitro-1H-benzimidazol-2-yl)ethyl hexadecanoate
PubChem CID141392972
Molecular FormulaC25H39N3O4
Molecular Weight445.60 g/mol
Exact Mass445.29
IUPAC Name1-(6-nitro-1H-benzimidazol-2-yl)ethyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(C)c1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C25H39N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24(29)32-20(2)25-26-22-18-17-21(28(30)31)19-23(22)27-25/h17-20H,3-16H2,1-2H3,(H,26,27)
InChIKeyOTARLMKKYXVGFO-UHFFFAOYSA-N
XLogP7.56
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.60
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-O-methyl 4-O-[(1S)-1-(6-nitro-1H-benzimidazol-2-yl)ethyl] benzene-1,4-dicarboxylate
CID 1079145
6-[1-(6-nitro-1H-benzimidazol-2-yl)but-3-enoxy]-6-oxohexanoic acid
CID 141392969
6-nitro-2-undecyl-1H-benzimidazole
CID 163965028
2-[(1S)-1-(3-methylphenoxy)ethyl]-6-nitro-1H-benzimidazole
CID 96571449
2-methoxy-N-[1-(6-nitro-1H-benzimidazol-2-yl)ethyl]acetamide
CID 43890057
1-(1H-benzimidazol-2-yl)ethyl 4-nitrobenzoate
CID 3612510
2-[(Z)-heptadec-8-enyl]-6-nitro-1H-benzimidazole
CID 42604377
(4-nitrophenyl) hexacosanoate
CID 10907416
4-(6-nitro-1H-benzimidazol-2-yl)butanoic acid
CID 1093223
ethane;2-methyl-6-nitro-1H-benzimidazole
CID 90798805
(4-nitrophenyl)methyl hexadecanoate
CID 14440564
4-nitro-N-[(6-nitro-1H-benzimidazol-2-yl)-phenylmethyl]benzamide
CID 43890144

Frequently Asked Questions

What is the IUPAC name of 1-(6-nitro-1H-benzimidazol-2-yl)ethyl hexadecanoate?
The IUPAC name of 1-(6-nitro-1H-benzimidazol-2-yl)ethyl hexadecanoate (CID 141392972) is 1-(6-nitro-1H-benzimidazol-2-yl)ethyl hexadecanoate.
What is the SMILES notation for 1-(6-nitro-1H-benzimidazol-2-yl)ethyl hexadecanoate?
The canonical SMILES for 1-(6-nitro-1H-benzimidazol-2-yl)ethyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC(C)c1nc2ccc([N+](=O)[O-])cc2[nH]1.
What is the InChIKey of 1-(6-nitro-1H-benzimidazol-2-yl)ethyl hexadecanoate?
The InChIKey is OTARLMKKYXVGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24(29)32-20(2)25-26-22-18-17-21(28(30)31)19-23(22)27-25/h17-20H,3-16H2,1-2H3,(H,26,27).
What are the key properties of 1-(6-nitro-1H-benzimidazol-2-yl)ethyl hexadecanoate?
1-(6-nitro-1H-benzimidazol-2-yl)ethyl hexadecanoate has a molecular weight of 445.60 g/mol, XLogP of 7.56, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-nitro-1H-benzimidazol-2-yl)ethyl hexadecanoate is sourced from PubChem (CID 141392972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).