bis((E)-but-2-enedioic acid);2-(4-methyl-1,4-diazepan-1-yl)-1-(2-prop-2-enoxyethyl)benzimidazole

C26H34N4O9 — CID 6448425

IUPACbis((E)-but-2-enedioic acid);2-(4-methyl-1,4-diazepan-1-yl)-1-(2-prop-2-enoxyethyl)benzimidazole
SMILESC=CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H26N4O.2C4H4O4/c1-3-14-23-15-13-22-17-8-5-4-7-16(17)19-18(22)21-10-6-9-20(2)11-12-21;2*5-3(6)1-2-4(7)8/h3-5,7-8H,1,6,9-15H2,2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyPERMKAPNVBREAM-LVEZLNDCSA-N
MW546.58 g/mol
LogP1.80
Rot. Bonds10

About bis((E)-but-2-enedioic acid);2-(4-methyl-1,4-diazepan-1-yl)-1-(2-prop-2-enoxyethyl)benzimidazole

bis((E)-but-2-enedioic acid);2-(4-methyl-1,4-diazepan-1-yl)-1-(2-prop-2-enoxyethyl)benzimidazole (PubChem CID 6448425) has the molecular formula C26H34N4O9 and a molecular weight of 546.58 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);2-(4-methyl-1,4-diazepan-1-yl)-1-(2-prop-2-enoxyethyl)benzimidazole.

Molecular Properties

Compound Namebis((E)-but-2-enedioic acid);2-(4-methyl-1,4-diazepan-1-yl)-1-(2-prop-2-enoxyethyl)benzimidazole
PubChem CID6448425
Molecular FormulaC26H34N4O9
Molecular Weight546.58 g/mol
Exact Mass546.23
IUPAC Namebis((E)-but-2-enedioic acid);2-(4-methyl-1,4-diazepan-1-yl)-1-(2-prop-2-enoxyethyl)benzimidazole
SMILESC=CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H26N4O.2C4H4O4/c1-3-14-23-15-13-22-17-8-5-4-7-16(17)19-18(22)21-10-6-9-20(2)11-12-21;2*5-3(6)1-2-4(7)8/h3-5,7-8H,1,6,9-15H2,2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyPERMKAPNVBREAM-LVEZLNDCSA-N
XLogP1.80
TPSA182.73 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.58
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis((E)-but-2-enedioic acid);2-(4-methyl-1,4-diazepan-1-yl)-1-(2-prop-2-enoxyethyl)benzimidazole?
The IUPAC name of bis((E)-but-2-enedioic acid);2-(4-methyl-1,4-diazepan-1-yl)-1-(2-prop-2-enoxyethyl)benzimidazole (CID 6448425) is bis((E)-but-2-enedioic acid);2-(4-methyl-1,4-diazepan-1-yl)-1-(2-prop-2-enoxyethyl)benzimidazole.
What is the SMILES notation for bis((E)-but-2-enedioic acid);2-(4-methyl-1,4-diazepan-1-yl)-1-(2-prop-2-enoxyethyl)benzimidazole?
The canonical SMILES for bis((E)-but-2-enedioic acid);2-(4-methyl-1,4-diazepan-1-yl)-1-(2-prop-2-enoxyethyl)benzimidazole is C=CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of bis((E)-but-2-enedioic acid);2-(4-methyl-1,4-diazepan-1-yl)-1-(2-prop-2-enoxyethyl)benzimidazole?
The InChIKey is PERMKAPNVBREAM-LVEZLNDCSA-N. The full InChI is InChI=1S/C18H26N4O.2C4H4O4/c1-3-14-23-15-13-22-17-8-5-4-7-16(17)19-18(22)21-10-6-9-20(2)11-12-21;2*5-3(6)1-2-4(7)8/h3-5,7-8H,1,6,9-15H2,2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+.
What are the key properties of bis((E)-but-2-enedioic acid);2-(4-methyl-1,4-diazepan-1-yl)-1-(2-prop-2-enoxyethyl)benzimidazole?
bis((E)-but-2-enedioic acid);2-(4-methyl-1,4-diazepan-1-yl)-1-(2-prop-2-enoxyethyl)benzimidazole has a molecular weight of 546.58 g/mol, XLogP of 1.80, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);2-(4-methyl-1,4-diazepan-1-yl)-1-(2-prop-2-enoxyethyl)benzimidazole is sourced from PubChem (CID 6448425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).