acetic acid;2-[4-[[4-methyl-6-(5-methyl-4-propan-2-yl-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;dihydrate

C34H42N4O6 — CID 67708428

IUPACacetic acid;2-[4-[[4-methyl-6-(5-methyl-4-propan-2-yl-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;dihydrate
SMILESCC(=O)O.CCCc1nc2c(C)cc(-c3nc(C(C)C)c(C)[nH]3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.O.O
InChIInChI=1S/C32H34N4O2.C2H4O2.2H2O/c1-6-9-28-34-30-20(4)16-24(31-33-21(5)29(35-31)19(2)3)17-27(30)36(28)18-22-12-14-23(15-13-22)25-10-7-8-11-26(25)32(37)38;1-2(3)4;;/h7-8,10-17,19H,6,9,18H2,1-5H3,(H,33,35)(H,37,38);1H3,(H,3,4);2*1H2
InChIKeyFEEZISDOHPLFMI-UHFFFAOYSA-N
MW602.73 g/mol
LogP5.97
Rot. Bonds8

About acetic acid;2-[4-[[4-methyl-6-(5-methyl-4-propan-2-yl-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;dihydrate

acetic acid;2-[4-[[4-methyl-6-(5-methyl-4-propan-2-yl-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;dihydrate (PubChem CID 67708428) has the molecular formula C34H42N4O6 and a molecular weight of 602.73 g/mol. Its IUPAC name is acetic acid;2-[4-[[4-methyl-6-(5-methyl-4-propan-2-yl-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;dihydrate.

Molecular Properties

Compound Nameacetic acid;2-[4-[[4-methyl-6-(5-methyl-4-propan-2-yl-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;dihydrate
PubChem CID67708428
Molecular FormulaC34H42N4O6
Molecular Weight602.73 g/mol
Exact Mass602.31
IUPAC Nameacetic acid;2-[4-[[4-methyl-6-(5-methyl-4-propan-2-yl-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;dihydrate
SMILESCC(=O)O.CCCc1nc2c(C)cc(-c3nc(C(C)C)c(C)[nH]3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.O.O
InChIInChI=1S/C32H34N4O2.C2H4O2.2H2O/c1-6-9-28-34-30-20(4)16-24(31-33-21(5)29(35-31)19(2)3)17-27(30)36(28)18-22-12-14-23(15-13-22)25-10-7-8-11-26(25)32(37)38;1-2(3)4;;/h7-8,10-17,19H,6,9,18H2,1-5H3,(H,33,35)(H,37,38);1H3,(H,3,4);2*1H2
InChIKeyFEEZISDOHPLFMI-UHFFFAOYSA-N
XLogP5.97
TPSA184.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.73
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze acetic acid;2-[4-[[4-methyl-6-(5-methyl-4-propan-2-yl-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;dihydrate with MolForge

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Related Compounds

tert-butyl 2-[4-[[4-methyl-6-(5-methyl-4-propan-2-yl-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67708421
2-[4-[[4-methyl-6-(4-methyl-1H-benzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 66973733
2-[4-[[6-(1,5-dimethyl-4-propan-2-ylimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 54204060
2-[4-[[6-(6,7-dihydro-1H-benzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 166675531
2-[4-[[6-[1-(1-amino-1-oxopropan-2-yl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 23359451
2-[4-[(6-carbonochloridoyl-4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19964443
tris(2-[4-[[4-methyl-6-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid);tetrahydrochloride
CID 159814593
2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;hydrobromide
CID 11956639
2-[4-[[4-methyl-6-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19964534
2-[4-[[4-methyl-6-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19964728
2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;oxalic acid
CID 68847152
2-[4-[[4-methyl-6-(1-methyl-4,5-diphenylimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 57281596

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[4-[[4-methyl-6-(5-methyl-4-propan-2-yl-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;dihydrate?
The IUPAC name of acetic acid;2-[4-[[4-methyl-6-(5-methyl-4-propan-2-yl-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;dihydrate (CID 67708428) is acetic acid;2-[4-[[4-methyl-6-(5-methyl-4-propan-2-yl-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;dihydrate.
What is the SMILES notation for acetic acid;2-[4-[[4-methyl-6-(5-methyl-4-propan-2-yl-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;dihydrate?
The canonical SMILES for acetic acid;2-[4-[[4-methyl-6-(5-methyl-4-propan-2-yl-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;dihydrate is CC(=O)O.CCCc1nc2c(C)cc(-c3nc(C(C)C)c(C)[nH]3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.O.O.
What is the InChIKey of acetic acid;2-[4-[[4-methyl-6-(5-methyl-4-propan-2-yl-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;dihydrate?
The InChIKey is FEEZISDOHPLFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O2.C2H4O2.2H2O/c1-6-9-28-34-30-20(4)16-24(31-33-21(5)29(35-31)19(2)3)17-27(30)36(28)18-22-12-14-23(15-13-22)25-10-7-8-11-26(25)32(37)38;1-2(3)4;;/h7-8,10-17,19H,6,9,18H2,1-5H3,(H,33,35)(H,37,38);1H3,(H,3,4);2*1H2.
What are the key properties of acetic acid;2-[4-[[4-methyl-6-(5-methyl-4-propan-2-yl-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;dihydrate?
acetic acid;2-[4-[[4-methyl-6-(5-methyl-4-propan-2-yl-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;dihydrate has a molecular weight of 602.73 g/mol, XLogP of 5.97, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[4-[[4-methyl-6-(5-methyl-4-propan-2-yl-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;dihydrate is sourced from PubChem (CID 67708428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).