benzene-4,6-diide-1,3-diamine;methane;methyl 3,4-diaminobenzoate;2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazole-5-carboxylic acid;1-[2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-N-[3-[[2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]methylideneamino]benzene-4,6-diid-1-yl]methanimine;tetrakis(yttrium)

C61H69N15O4Y4-6 — CID 158035400

IUPACbenzene-4,6-diide-1,3-diamine;methane;methyl 3,4-diaminobenzoate;2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazole-5-carboxylic acid;1-[2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-N-[3-[[2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]methylideneamino]benzene-4,6-diid-1-yl]methanimine;tetrakis(yttrium)
SMILESC.C.CN1CCC[C@H]1c1nc2ccc(/[C-]=N/c3[c-]c[c-]c(/N=[C-]/c4ccc5nc([C@@H]6CCCN6C)[nH]c5c4)c3)cc2[nH]1.CN1CCC[C@H]1c1nc2ccc(C(=O)O)cc2[nH]1.COC(=O)c1ccc(N)c(N)c1.Nc1[c-]c[c-]c(N)c1.[Y].[Y].[Y].[Y]
InChIInChI=1S/C32H30N8.C13H15N3O2.C8H10N2O2.C6H6N2.2CH4.4Y/c1-39-14-4-8-29(39)31-35-25-12-10-21(16-27(25)37-31)19-33-23-6-3-7-24(18-23)34-20-22-11-13-26-28(17-22)38-32(36-26)30-9-5-15-40(30)2;1-16-6-2-3-11(16)12-14-9-5-4-8(13(17)18)7-10(9)15-12;1-12-8(11)5-2-3-6(9)7(10)4-5;7-5-2-1-3-6(8)4-5;;;;;;/h3,10-13,16-18,29-30H,4-5,8-9,14-15H2,1-2H3,(H,35,37)(H,36,38);4-5,7,11H,2-3,6H2,1H3,(H,14,15)(H,17,18);2-4H,9-10H2,1H3;1,4H,7-8H2;2*1H4;;;;/q-4;;;-2;;;;;;/t29-,30-;11-;;;;;;;;/m00......../s1
InChIKeyNQTXLJOGCHJSMF-OBNJLWIKSA-N
MW1431.95 g/mol
LogP10.21
Rot. Bonds9

About benzene-4,6-diide-1,3-diamine;methane;methyl 3,4-diaminobenzoate;2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazole-5-carboxylic acid;1-[2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-N-[3-[[2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]methylideneamino]benzene-4,6-diid-1-yl]methanimine;tetrakis(yttrium)

benzene-4,6-diide-1,3-diamine;methane;methyl 3,4-diaminobenzoate;2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazole-5-carboxylic acid;1-[2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-N-[3-[[2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]methylideneamino]benzene-4,6-diid-1-yl]methanimine;tetrakis(yttrium) (PubChem CID 158035400) has the molecular formula C61H69N15O4Y4-6 and a molecular weight of 1431.95 g/mol. Its IUPAC name is benzene-4,6-diide-1,3-diamine;methane;methyl 3,4-diaminobenzoate;2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazole-5-carboxylic acid;1-[2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-N-[3-[[2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]methylideneamino]benzene-4,6-diid-1-yl]methanimine;tetrakis(yttrium).

Molecular Properties

Compound Namebenzene-4,6-diide-1,3-diamine;methane;methyl 3,4-diaminobenzoate;2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazole-5-carboxylic acid;1-[2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-N-[3-[[2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]methylideneamino]benzene-4,6-diid-1-yl]methanimine;tetrakis(yttrium)
PubChem CID158035400
Molecular FormulaC61H69N15O4Y4-6
Molecular Weight1431.95 g/mol
Exact Mass1431.19
IUPAC Namebenzene-4,6-diide-1,3-diamine;methane;methyl 3,4-diaminobenzoate;2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazole-5-carboxylic acid;1-[2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-N-[3-[[2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]methylideneamino]benzene-4,6-diid-1-yl]methanimine;tetrakis(yttrium)
SMILESC.C.CN1CCC[C@H]1c1nc2ccc(/[C-]=N/c3[c-]c[c-]c(/N=[C-]/c4ccc5nc([C@@H]6CCCN6C)[nH]c5c4)c3)cc2[nH]1.CN1CCC[C@H]1c1nc2ccc(C(=O)O)cc2[nH]1.COC(=O)c1ccc(N)c(N)c1.Nc1[c-]c[c-]c(N)c1.[Y].[Y].[Y].[Y]
InChIInChI=1S/C32H30N8.C13H15N3O2.C8H10N2O2.C6H6N2.2CH4.4Y/c1-39-14-4-8-29(39)31-35-25-12-10-21(16-27(25)37-31)19-33-23-6-3-7-24(18-23)34-20-22-11-13-26-28(17-22)38-32(36-26)30-9-5-15-40(30)2;1-16-6-2-3-11(16)12-14-9-5-4-8(13(17)18)7-10(9)15-12;1-12-8(11)5-2-3-6(9)7(10)4-5;7-5-2-1-3-6(8)4-5;;;;;;/h3,10-13,16-18,29-30H,4-5,8-9,14-15H2,1-2H3,(H,35,37)(H,36,38);4-5,7,11H,2-3,6H2,1H3,(H,14,15)(H,17,18);2-4H,9-10H2,1H3;1,4H,7-8H2;2*1H4;;;;/q-4;;;-2;;;;;;/t29-,30-;11-;;;;;;;;/m00......../s1
InChIKeyNQTXLJOGCHJSMF-OBNJLWIKSA-N
XLogP10.21
TPSA288.16 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001431.95
LogP ≤ 510.21
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze benzene-4,6-diide-1,3-diamine;methane;methyl 3,4-diaminobenzoate;2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazole-5-carboxylic acid;1-[2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-N-[3-[[2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]methylideneamino]benzene-4,6-diid-1-yl]methanimine;tetrakis(yttrium) with MolForge

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Related Compounds

ethyl 2-[4-(1-piperidyl)phenyl]-1H-benzimidazole-5-carboxylate
CID 126720627
methyl 2-[4-[(E)-3-[(1-benzylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]phenyl]-3H-benzimidazole-5-carboxylate
CID 44534678
1-cyclohexyl-2-(1H-imidazol-2-yl)benzimidazole-5-carboxylic acid
CID 491097
benzyl N-[6-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 11519203
methyl 2-[(E)-1-cyano-2-[4-(diethylamino)phenyl]vinyl]-1H-benzimidazole-5-carboxylate
CID 118732170
2-[3-(6-carboxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-carboxylic acid
CID 1211926
Methyl 2-amino-1-[3-[3-(2-amino-5-methoxycarbonylbenzimidazol-1-yl)propyl-methylamino]propyl]benzimidazole-5-carboxylate
CID 10028660
2-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)anilino]-3H-benzimidazole-5-carboxylic acid
CID 153532125
methyl 2-[[(1S,4S,5S)-4-[(cyclohexylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate
CID 71693182
1-Cyclohexyl-2-(5-methyl-3H-imidazol-4-yl)-1H-benzoimidazole-5-carboxylic acid
CID 44387140
2-[(1H-benzimidazol-2-ylamino)methyl]-3H-benzimidazole-5-carboxylic acid
CID 50907686
2-[(E)-1-cyano-2-[4-(diethylamino)phenyl]vinyl]-1H-benzimidazole-5-carboxylic acid
CID 101874561

Frequently Asked Questions

What is the IUPAC name of benzene-4,6-diide-1,3-diamine;methane;methyl 3,4-diaminobenzoate;2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazole-5-carboxylic acid;1-[2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-N-[3-[[2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]methylideneamino]benzene-4,6-diid-1-yl]methanimine;tetrakis(yttrium)?
The IUPAC name of benzene-4,6-diide-1,3-diamine;methane;methyl 3,4-diaminobenzoate;2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazole-5-carboxylic acid;1-[2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-N-[3-[[2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]methylideneamino]benzene-4,6-diid-1-yl]methanimine;tetrakis(yttrium) (CID 158035400) is benzene-4,6-diide-1,3-diamine;methane;methyl 3,4-diaminobenzoate;2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazole-5-carboxylic acid;1-[2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-N-[3-[[2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]methylideneamino]benzene-4,6-diid-1-yl]methanimine;tetrakis(yttrium).
What is the SMILES notation for benzene-4,6-diide-1,3-diamine;methane;methyl 3,4-diaminobenzoate;2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazole-5-carboxylic acid;1-[2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-N-[3-[[2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]methylideneamino]benzene-4,6-diid-1-yl]methanimine;tetrakis(yttrium)?
The canonical SMILES for benzene-4,6-diide-1,3-diamine;methane;methyl 3,4-diaminobenzoate;2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazole-5-carboxylic acid;1-[2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-N-[3-[[2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]methylideneamino]benzene-4,6-diid-1-yl]methanimine;tetrakis(yttrium) is C.C.CN1CCC[C@H]1c1nc2ccc(/[C-]=N/c3[c-]c[c-]c(/N=[C-]/c4ccc5nc([C@@H]6CCCN6C)[nH]c5c4)c3)cc2[nH]1.CN1CCC[C@H]1c1nc2ccc(C(=O)O)cc2[nH]1.COC(=O)c1ccc(N)c(N)c1.Nc1[c-]c[c-]c(N)c1.[Y].[Y].[Y].[Y].
What is the InChIKey of benzene-4,6-diide-1,3-diamine;methane;methyl 3,4-diaminobenzoate;2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazole-5-carboxylic acid;1-[2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-N-[3-[[2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]methylideneamino]benzene-4,6-diid-1-yl]methanimine;tetrakis(yttrium)?
The InChIKey is NQTXLJOGCHJSMF-OBNJLWIKSA-N. The full InChI is InChI=1S/C32H30N8.C13H15N3O2.C8H10N2O2.C6H6N2.2CH4.4Y/c1-39-14-4-8-29(39)31-35-25-12-10-21(16-27(25)37-31)19-33-23-6-3-7-24(18-23)34-20-22-11-13-26-28(17-22)38-32(36-26)30-9-5-15-40(30)2;1-16-6-2-3-11(16)12-14-9-5-4-8(13(17)18)7-10(9)15-12;1-12-8(11)5-2-3-6(9)7(10)4-5;7-5-2-1-3-6(8)4-5;;;;;;/h3,10-13,16-18,29-30H,4-5,8-9,14-15H2,1-2H3,(H,35,37)(H,36,38);4-5,7,11H,2-3,6H2,1H3,(H,14,15)(H,17,18);2-4H,9-10H2,1H3;1,4H,7-8H2;2*1H4;;;;/q-4;;;-2;;;;;;/t29-,30-;11-;;;;;;;;/m00......../s1.
What are the key properties of benzene-4,6-diide-1,3-diamine;methane;methyl 3,4-diaminobenzoate;2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazole-5-carboxylic acid;1-[2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-N-[3-[[2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]methylideneamino]benzene-4,6-diid-1-yl]methanimine;tetrakis(yttrium)?
benzene-4,6-diide-1,3-diamine;methane;methyl 3,4-diaminobenzoate;2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazole-5-carboxylic acid;1-[2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-N-[3-[[2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]methylideneamino]benzene-4,6-diid-1-yl]methanimine;tetrakis(yttrium) has a molecular weight of 1431.95 g/mol, XLogP of 10.21, 9 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-4,6-diide-1,3-diamine;methane;methyl 3,4-diaminobenzoate;2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazole-5-carboxylic acid;1-[2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-N-[3-[[2-[(2S)-1-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]methylideneamino]benzene-4,6-diid-1-yl]methanimine;tetrakis(yttrium) is sourced from PubChem (CID 158035400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).