tert-butyl 4-[2-[2-[2-(aminomethyl)-3-ethyl-6-methoxybenzimidazol-3-ium-1-yl]ethoxy]ethoxy]butanoate

C23H38N3O5+ — CID 157315530

IUPACtert-butyl 4-[2-[2-[2-(aminomethyl)-3-ethyl-6-methoxybenzimidazol-3-ium-1-yl]ethoxy]ethoxy]butanoate
SMILESCC[n+]1c(CN)n(CCOCCOCCCC(=O)OC(C)(C)C)c2cc(OC)ccc21
InChIInChI=1S/C23H38N3O5/c1-6-25-19-10-9-18(28-5)16-20(19)26(21(25)17-24)11-13-30-15-14-29-12-7-8-22(27)31-23(2,3)4/h9-10,16H,6-8,11-15,17,24H2,1-5H3/q+1
InChIKeyBDNWCXVHKFIAEZ-UHFFFAOYSA-N
MW436.57 g/mol
LogP2.57
Rot. Bonds13

About tert-butyl 4-[2-[2-[2-(aminomethyl)-3-ethyl-6-methoxybenzimidazol-3-ium-1-yl]ethoxy]ethoxy]butanoate

tert-butyl 4-[2-[2-[2-(aminomethyl)-3-ethyl-6-methoxybenzimidazol-3-ium-1-yl]ethoxy]ethoxy]butanoate (PubChem CID 157315530) has the molecular formula C23H38N3O5+ and a molecular weight of 436.57 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-[2-(aminomethyl)-3-ethyl-6-methoxybenzimidazol-3-ium-1-yl]ethoxy]ethoxy]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[2-[2-[2-(aminomethyl)-3-ethyl-6-methoxybenzimidazol-3-ium-1-yl]ethoxy]ethoxy]butanoate
PubChem CID157315530
Molecular FormulaC23H38N3O5+
Molecular Weight436.57 g/mol
Exact Mass436.28
IUPAC Nametert-butyl 4-[2-[2-[2-(aminomethyl)-3-ethyl-6-methoxybenzimidazol-3-ium-1-yl]ethoxy]ethoxy]butanoate
SMILESCC[n+]1c(CN)n(CCOCCOCCCC(=O)OC(C)(C)C)c2cc(OC)ccc21
InChIInChI=1S/C23H38N3O5/c1-6-25-19-10-9-18(28-5)16-20(19)26(21(25)17-24)11-13-30-15-14-29-12-7-8-22(27)31-23(2,3)4/h9-10,16H,6-8,11-15,17,24H2,1-5H3/q+1
InChIKeyBDNWCXVHKFIAEZ-UHFFFAOYSA-N
XLogP2.57
TPSA88.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 tert-butyl 4-[2-[2-[2-(aminomethyl)-3-ethyl-6-methoxybenzimidazol-3-ium-1-yl]ethoxy]ethoxy]butanoate?
The IUPAC name of tert-butyl 4-[2-[2-[2-(aminomethyl)-3-ethyl-6-methoxybenzimidazol-3-ium-1-yl]ethoxy]ethoxy]butanoate (CID 157315530) is tert-butyl 4-[2-[2-[2-(aminomethyl)-3-ethyl-6-methoxybenzimidazol-3-ium-1-yl]ethoxy]ethoxy]butanoate.
What is the SMILES notation for tert-butyl 4-[2-[2-[2-(aminomethyl)-3-ethyl-6-methoxybenzimidazol-3-ium-1-yl]ethoxy]ethoxy]butanoate?
The canonical SMILES for tert-butyl 4-[2-[2-[2-(aminomethyl)-3-ethyl-6-methoxybenzimidazol-3-ium-1-yl]ethoxy]ethoxy]butanoate is CC[n+]1c(CN)n(CCOCCOCCCC(=O)OC(C)(C)C)c2cc(OC)ccc21.
What is the InChIKey of tert-butyl 4-[2-[2-[2-(aminomethyl)-3-ethyl-6-methoxybenzimidazol-3-ium-1-yl]ethoxy]ethoxy]butanoate?
The InChIKey is BDNWCXVHKFIAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N3O5/c1-6-25-19-10-9-18(28-5)16-20(19)26(21(25)17-24)11-13-30-15-14-29-12-7-8-22(27)31-23(2,3)4/h9-10,16H,6-8,11-15,17,24H2,1-5H3/q+1.
What are the key properties of tert-butyl 4-[2-[2-[2-(aminomethyl)-3-ethyl-6-methoxybenzimidazol-3-ium-1-yl]ethoxy]ethoxy]butanoate?
tert-butyl 4-[2-[2-[2-(aminomethyl)-3-ethyl-6-methoxybenzimidazol-3-ium-1-yl]ethoxy]ethoxy]butanoate has a molecular weight of 436.57 g/mol, XLogP of 2.57, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[2-[2-(aminomethyl)-3-ethyl-6-methoxybenzimidazol-3-ium-1-yl]ethoxy]ethoxy]butanoate is sourced from PubChem (CID 157315530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).