(6-chloro-1-propylbenzimidazol-2-yl)methyl-formyl-(2-methylpropyl)-(2-methyl-1,3-thiazol-4-yl)azanium

C20H26ClN4OS+ — CID 87972565

IUPAC(6-chloro-1-propylbenzimidazol-2-yl)methyl-formyl-(2-methylpropyl)-(2-methyl-1,3-thiazol-4-yl)azanium
SMILESCCCn1c(C[N+](C=O)(CC(C)C)c2csc(C)n2)nc2ccc(Cl)cc21
InChIInChI=1S/C20H26ClN4OS/c1-5-8-24-18-9-16(21)6-7-17(18)23-19(24)11-25(13-26,10-14(2)3)20-12-27-15(4)22-20/h6-7,9,12-14H,5,8,10-11H2,1-4H3/q+1
InChIKeyINXQEVAPJOFBBK-UHFFFAOYSA-N
MW405.98 g/mol
LogP5.18
Rot. Bonds8

About (6-chloro-1-propylbenzimidazol-2-yl)methyl-formyl-(2-methylpropyl)-(2-methyl-1,3-thiazol-4-yl)azanium

(6-chloro-1-propylbenzimidazol-2-yl)methyl-formyl-(2-methylpropyl)-(2-methyl-1,3-thiazol-4-yl)azanium (PubChem CID 87972565) has the molecular formula C20H26ClN4OS+ and a molecular weight of 405.98 g/mol. Its IUPAC name is (6-chloro-1-propylbenzimidazol-2-yl)methyl-formyl-(2-methylpropyl)-(2-methyl-1,3-thiazol-4-yl)azanium.

Molecular Properties

Compound Name(6-chloro-1-propylbenzimidazol-2-yl)methyl-formyl-(2-methylpropyl)-(2-methyl-1,3-thiazol-4-yl)azanium
PubChem CID87972565
Molecular FormulaC20H26ClN4OS+
Molecular Weight405.98 g/mol
Exact Mass405.15
IUPAC Name(6-chloro-1-propylbenzimidazol-2-yl)methyl-formyl-(2-methylpropyl)-(2-methyl-1,3-thiazol-4-yl)azanium
SMILESCCCn1c(C[N+](C=O)(CC(C)C)c2csc(C)n2)nc2ccc(Cl)cc21
InChIInChI=1S/C20H26ClN4OS/c1-5-8-24-18-9-16(21)6-7-17(18)23-19(24)11-25(13-26,10-14(2)3)20-12-27-15(4)22-20/h6-7,9,12-14H,5,8,10-11H2,1-4H3/q+1
InChIKeyINXQEVAPJOFBBK-UHFFFAOYSA-N
XLogP5.18
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.98
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-2-methylpropan-1-amine
CID 115472958
6-chloro-2-ethyl-1-propylbenzimidazole
CID 46310724
N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]butan-2-amine
CID 115472928
6-chloro-2-(chloromethyl)-1-(2-methylpropyl)benzimidazole
CID 115470827
6-chloro-2-(2-chloroethyl)-1-(3-methylbutyl)benzimidazole
CID 113316238
2-(6-chloro-1-propylbenzimidazol-2-yl)butan-2-amine
CID 115472892
N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-5-methyl-N-propylthiophene-2-carboxamide
CID 18733957
6-chloro-2-(2-chloroethyl)-1-(4-methylpentyl)benzimidazole
CID 113316360
5-chloro-2-ethyl-1-propylbenzimidazole
CID 46310723
N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-4-methylsulfanylbenzamide
CID 18733972
2-[6-chloro-1-(2-methylpropyl)benzimidazol-2-yl]ethanamine
CID 46310938
2,5-dichloro-N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-pentylbenzamide
CID 18732526

Frequently Asked Questions

What is the IUPAC name of (6-chloro-1-propylbenzimidazol-2-yl)methyl-formyl-(2-methylpropyl)-(2-methyl-1,3-thiazol-4-yl)azanium?
The IUPAC name of (6-chloro-1-propylbenzimidazol-2-yl)methyl-formyl-(2-methylpropyl)-(2-methyl-1,3-thiazol-4-yl)azanium (CID 87972565) is (6-chloro-1-propylbenzimidazol-2-yl)methyl-formyl-(2-methylpropyl)-(2-methyl-1,3-thiazol-4-yl)azanium.
What is the SMILES notation for (6-chloro-1-propylbenzimidazol-2-yl)methyl-formyl-(2-methylpropyl)-(2-methyl-1,3-thiazol-4-yl)azanium?
The canonical SMILES for (6-chloro-1-propylbenzimidazol-2-yl)methyl-formyl-(2-methylpropyl)-(2-methyl-1,3-thiazol-4-yl)azanium is CCCn1c(C[N+](C=O)(CC(C)C)c2csc(C)n2)nc2ccc(Cl)cc21.
What is the InChIKey of (6-chloro-1-propylbenzimidazol-2-yl)methyl-formyl-(2-methylpropyl)-(2-methyl-1,3-thiazol-4-yl)azanium?
The InChIKey is INXQEVAPJOFBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN4OS/c1-5-8-24-18-9-16(21)6-7-17(18)23-19(24)11-25(13-26,10-14(2)3)20-12-27-15(4)22-20/h6-7,9,12-14H,5,8,10-11H2,1-4H3/q+1.
What are the key properties of (6-chloro-1-propylbenzimidazol-2-yl)methyl-formyl-(2-methylpropyl)-(2-methyl-1,3-thiazol-4-yl)azanium?
(6-chloro-1-propylbenzimidazol-2-yl)methyl-formyl-(2-methylpropyl)-(2-methyl-1,3-thiazol-4-yl)azanium has a molecular weight of 405.98 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-1-propylbenzimidazol-2-yl)methyl-formyl-(2-methylpropyl)-(2-methyl-1,3-thiazol-4-yl)azanium is sourced from PubChem (CID 87972565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).