trimethyl-[2-[N-propyl-4-[(1,2,3-trimethylbenzimidazol-1-ium-5-yl)diazenyl]anilino]ethyl]azanium

C24H36N6+2 — CID 23109773

IUPACtrimethyl-[2-[N-propyl-4-[(1,2,3-trimethylbenzimidazol-1-ium-5-yl)diazenyl]anilino]ethyl]azanium
SMILESCCCN(CC[N+](C)(C)C)c1ccc(/N=N/c2ccc3c(c2)n(C)c(C)[n+]3C)cc1
InChIInChI=1S/C24H36N6/c1-8-15-29(16-17-30(5,6)7)22-12-9-20(10-13-22)25-26-21-11-14-23-24(18-21)28(4)19(2)27(23)3/h9-14,18H,8,15-17H2,1-7H3/q+2/b26-25+
InChIKeyKJKGABZIRSTZBM-OCEACIFDSA-N
MW408.59 g/mol
LogP4.65
Rot. Bonds8

About trimethyl-[2-[N-propyl-4-[(1,2,3-trimethylbenzimidazol-1-ium-5-yl)diazenyl]anilino]ethyl]azanium

trimethyl-[2-[N-propyl-4-[(1,2,3-trimethylbenzimidazol-1-ium-5-yl)diazenyl]anilino]ethyl]azanium (PubChem CID 23109773) has the molecular formula C24H36N6+2 and a molecular weight of 408.59 g/mol. Its IUPAC name is trimethyl-[2-[N-propyl-4-[(1,2,3-trimethylbenzimidazol-1-ium-5-yl)diazenyl]anilino]ethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-[N-propyl-4-[(1,2,3-trimethylbenzimidazol-1-ium-5-yl)diazenyl]anilino]ethyl]azanium
PubChem CID23109773
Molecular FormulaC24H36N6+2
Molecular Weight408.59 g/mol
Exact Mass408.30
IUPAC Nametrimethyl-[2-[N-propyl-4-[(1,2,3-trimethylbenzimidazol-1-ium-5-yl)diazenyl]anilino]ethyl]azanium
SMILESCCCN(CC[N+](C)(C)C)c1ccc(/N=N/c2ccc3c(c2)n(C)c(C)[n+]3C)cc1
InChIInChI=1S/C24H36N6/c1-8-15-29(16-17-30(5,6)7)22-12-9-20(10-13-22)25-26-21-11-14-23-24(18-21)28(4)19(2)27(23)3/h9-14,18H,8,15-17H2,1-7H3/q+2/b26-25+
InChIKeyKJKGABZIRSTZBM-OCEACIFDSA-N
XLogP4.65
TPSA36.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

CID 62275
CID 62275
CID 595193
CID 595193
CID 74187
CID 74187
CID 606669
CID 606669
CID 135531459
CID 135531459
CID 5328453
CID 5328453
CID 485094
CID 485094
CID 639427
CID 639427
CID 1221687
CID 1221687
CID 312693
CID 312693
CID 520903
CID 520903
CID 739312
CID 739312

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[N-propyl-4-[(1,2,3-trimethylbenzimidazol-1-ium-5-yl)diazenyl]anilino]ethyl]azanium?
The IUPAC name of trimethyl-[2-[N-propyl-4-[(1,2,3-trimethylbenzimidazol-1-ium-5-yl)diazenyl]anilino]ethyl]azanium (CID 23109773) is trimethyl-[2-[N-propyl-4-[(1,2,3-trimethylbenzimidazol-1-ium-5-yl)diazenyl]anilino]ethyl]azanium.
What is the SMILES notation for trimethyl-[2-[N-propyl-4-[(1,2,3-trimethylbenzimidazol-1-ium-5-yl)diazenyl]anilino]ethyl]azanium?
The canonical SMILES for trimethyl-[2-[N-propyl-4-[(1,2,3-trimethylbenzimidazol-1-ium-5-yl)diazenyl]anilino]ethyl]azanium is CCCN(CC[N+](C)(C)C)c1ccc(/N=N/c2ccc3c(c2)n(C)c(C)[n+]3C)cc1.
What is the InChIKey of trimethyl-[2-[N-propyl-4-[(1,2,3-trimethylbenzimidazol-1-ium-5-yl)diazenyl]anilino]ethyl]azanium?
The InChIKey is KJKGABZIRSTZBM-OCEACIFDSA-N. The full InChI is InChI=1S/C24H36N6/c1-8-15-29(16-17-30(5,6)7)22-12-9-20(10-13-22)25-26-21-11-14-23-24(18-21)28(4)19(2)27(23)3/h9-14,18H,8,15-17H2,1-7H3/q+2/b26-25+.
What are the key properties of trimethyl-[2-[N-propyl-4-[(1,2,3-trimethylbenzimidazol-1-ium-5-yl)diazenyl]anilino]ethyl]azanium?
trimethyl-[2-[N-propyl-4-[(1,2,3-trimethylbenzimidazol-1-ium-5-yl)diazenyl]anilino]ethyl]azanium has a molecular weight of 408.59 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[N-propyl-4-[(1,2,3-trimethylbenzimidazol-1-ium-5-yl)diazenyl]anilino]ethyl]azanium is sourced from PubChem (CID 23109773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).