N-[2-(4-butyl-4-methylpiperazin-4-ium-1-yl)ethyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide iodide

C22H36IN5O2 — CID 10530232

IUPACN-[2-(4-butyl-4-methylpiperazin-4-ium-1-yl)ethyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide iodide
SMILESCCCC[N+]1(C)CCN(CCNC(=O)n2c(=O)n(C(C)C)c3ccccc32)CC1.[I-]
InChIInChI=1S/C22H35N5O2.HI/c1-5-6-15-27(4)16-13-24(14-17-27)12-11-23-21(28)26-20-10-8-7-9-19(20)25(18(2)3)22(26)29;/h7-10,18H,5-6,11-17H2,1-4H3;1H
InChIKeyJLEPKLKMFMYJNX-UHFFFAOYSA-N
MW529.47 g/mol
LogP-0.49
Rot. Bonds7

About N-[2-(4-butyl-4-methylpiperazin-4-ium-1-yl)ethyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide iodide

N-[2-(4-butyl-4-methylpiperazin-4-ium-1-yl)ethyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide iodide (PubChem CID 10530232) has the molecular formula C22H36IN5O2 and a molecular weight of 529.47 g/mol. Its IUPAC name is N-[2-(4-butyl-4-methylpiperazin-4-ium-1-yl)ethyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide iodide.

Molecular Properties

Compound NameN-[2-(4-butyl-4-methylpiperazin-4-ium-1-yl)ethyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide iodide
PubChem CID10530232
Molecular FormulaC22H36IN5O2
Molecular Weight529.47 g/mol
Exact Mass529.19
IUPAC NameN-[2-(4-butyl-4-methylpiperazin-4-ium-1-yl)ethyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide iodide
SMILESCCCC[N+]1(C)CCN(CCNC(=O)n2c(=O)n(C(C)C)c3ccccc32)CC1.[I-]
InChIInChI=1S/C22H35N5O2.HI/c1-5-6-15-27(4)16-13-24(14-17-27)12-11-23-21(28)26-20-10-8-7-9-19(20)25(18(2)3)22(26)29;/h7-10,18H,5-6,11-17H2,1-4H3;1H
InChIKeyJLEPKLKMFMYJNX-UHFFFAOYSA-N
XLogP-0.49
TPSA59.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.47
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-butyl-4-methylpiperazin-4-ium-1-yl)ethyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide iodide?
The IUPAC name of N-[2-(4-butyl-4-methylpiperazin-4-ium-1-yl)ethyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide iodide (CID 10530232) is N-[2-(4-butyl-4-methylpiperazin-4-ium-1-yl)ethyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide iodide.
What is the SMILES notation for N-[2-(4-butyl-4-methylpiperazin-4-ium-1-yl)ethyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide iodide?
The canonical SMILES for N-[2-(4-butyl-4-methylpiperazin-4-ium-1-yl)ethyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide iodide is CCCC[N+]1(C)CCN(CCNC(=O)n2c(=O)n(C(C)C)c3ccccc32)CC1.[I-].
What is the InChIKey of N-[2-(4-butyl-4-methylpiperazin-4-ium-1-yl)ethyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide iodide?
The InChIKey is JLEPKLKMFMYJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O2.HI/c1-5-6-15-27(4)16-13-24(14-17-27)12-11-23-21(28)26-20-10-8-7-9-19(20)25(18(2)3)22(26)29;/h7-10,18H,5-6,11-17H2,1-4H3;1H.
What are the key properties of N-[2-(4-butyl-4-methylpiperazin-4-ium-1-yl)ethyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide iodide?
N-[2-(4-butyl-4-methylpiperazin-4-ium-1-yl)ethyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide iodide has a molecular weight of 529.47 g/mol, XLogP of -0.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-butyl-4-methylpiperazin-4-ium-1-yl)ethyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide iodide is sourced from PubChem (CID 10530232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).