N-[4-(5,6-dichloro-3-ethyl-2-methylbenzimidazol-1-ium-1-yl)butylsulfonyl]acetamide

C16H22Cl2N3O3S+ — CID 3089090

IUPACN-[4-(5,6-dichloro-3-ethyl-2-methylbenzimidazol-1-ium-1-yl)butylsulfonyl]acetamide
SMILESCCn1c(C)[n+](CCCCS(=O)(=O)NC(C)=O)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C16H21Cl2N3O3S/c1-4-20-12(3)21(16-10-14(18)13(17)9-15(16)20)7-5-6-8-25(23,24)19-11(2)22/h9-10H,4-8H2,1-3H3/p+1
InChIKeyGIGQQTQTQSDXAV-UHFFFAOYSA-O
MW407.34 g/mol
LogP2.81
Rot. Bonds7

About N-[4-(5,6-dichloro-3-ethyl-2-methylbenzimidazol-1-ium-1-yl)butylsulfonyl]acetamide

N-[4-(5,6-dichloro-3-ethyl-2-methylbenzimidazol-1-ium-1-yl)butylsulfonyl]acetamide (PubChem CID 3089090) has the molecular formula C16H22Cl2N3O3S+ and a molecular weight of 407.34 g/mol. Its IUPAC name is N-[4-(5,6-dichloro-3-ethyl-2-methylbenzimidazol-1-ium-1-yl)butylsulfonyl]acetamide.

Molecular Properties

Compound NameN-[4-(5,6-dichloro-3-ethyl-2-methylbenzimidazol-1-ium-1-yl)butylsulfonyl]acetamide
PubChem CID3089090
Molecular FormulaC16H22Cl2N3O3S+
Molecular Weight407.34 g/mol
Exact Mass406.08
IUPAC NameN-[4-(5,6-dichloro-3-ethyl-2-methylbenzimidazol-1-ium-1-yl)butylsulfonyl]acetamide
SMILESCCn1c(C)[n+](CCCCS(=O)(=O)NC(C)=O)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C16H21Cl2N3O3S/c1-4-20-12(3)21(16-10-14(18)13(17)9-15(16)20)7-5-6-8-25(23,24)19-11(2)22/h9-10H,4-8H2,1-3H3/p+1
InChIKeyGIGQQTQTQSDXAV-UHFFFAOYSA-O
XLogP2.81
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(5,6-dichloro-3-ethyl-2-methylbenzimidazol-1-ium-1-yl)butylsulfonyl]acetamide?
The IUPAC name of N-[4-(5,6-dichloro-3-ethyl-2-methylbenzimidazol-1-ium-1-yl)butylsulfonyl]acetamide (CID 3089090) is N-[4-(5,6-dichloro-3-ethyl-2-methylbenzimidazol-1-ium-1-yl)butylsulfonyl]acetamide.
What is the SMILES notation for N-[4-(5,6-dichloro-3-ethyl-2-methylbenzimidazol-1-ium-1-yl)butylsulfonyl]acetamide?
The canonical SMILES for N-[4-(5,6-dichloro-3-ethyl-2-methylbenzimidazol-1-ium-1-yl)butylsulfonyl]acetamide is CCn1c(C)[n+](CCCCS(=O)(=O)NC(C)=O)c2cc(Cl)c(Cl)cc21.
What is the InChIKey of N-[4-(5,6-dichloro-3-ethyl-2-methylbenzimidazol-1-ium-1-yl)butylsulfonyl]acetamide?
The InChIKey is GIGQQTQTQSDXAV-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H21Cl2N3O3S/c1-4-20-12(3)21(16-10-14(18)13(17)9-15(16)20)7-5-6-8-25(23,24)19-11(2)22/h9-10H,4-8H2,1-3H3/p+1.
What are the key properties of N-[4-(5,6-dichloro-3-ethyl-2-methylbenzimidazol-1-ium-1-yl)butylsulfonyl]acetamide?
N-[4-(5,6-dichloro-3-ethyl-2-methylbenzimidazol-1-ium-1-yl)butylsulfonyl]acetamide has a molecular weight of 407.34 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5,6-dichloro-3-ethyl-2-methylbenzimidazol-1-ium-1-yl)butylsulfonyl]acetamide is sourced from PubChem (CID 3089090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).