sodium;1-(azetidin-3-ylmethyl)imidazole;1-benzhydrylazetidine-3-carbonitrile;1-benzhydrylazetidin-3-ol;(1-benzhydrylazetidin-3-yl)methanol;methyl 1-benzhydrylazetidine-3-carboxylate;cyanide

C76H82N9NaO4 — CID 160627584

IUPACsodium;1-(azetidin-3-ylmethyl)imidazole;1-benzhydrylazetidine-3-carbonitrile;1-benzhydrylazetidin-3-ol;(1-benzhydrylazetidin-3-yl)methanol;methyl 1-benzhydrylazetidine-3-carboxylate;cyanide
SMILESCOC(=O)C1CN(C(c2ccccc2)c2ccccc2)C1.N#CC1CN(C(c2ccccc2)c2ccccc2)C1.OC1CN(C(c2ccccc2)c2ccccc2)C1.OCC1CN(C(c2ccccc2)c2ccccc2)C1.[C-]#N.[Na+].c1cn(CC2CNC2)cn1
InChIInChI=1S/C18H19NO2.C17H16N2.C17H19NO.C16H17NO.C7H11N3.CN.Na/c1-21-18(20)16-12-19(13-16)17(14-8-4-2-5-9-14)15-10-6-3-7-11-15;18-11-14-12-19(13-14)17(15-7-3-1-4-8-15)16-9-5-2-6-10-16;19-13-14-11-18(12-14)17(15-7-3-1-4-8-15)16-9-5-2-6-10-16;18-15-11-17(12-15)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14;1-2-10(6-8-1)5-7-3-9-4-7;1-2;/h2-11,16-17H,12-13H2,1H3;1-10,14,17H,12-13H2;1-10,14,17,19H,11-13H2;1-10,15-16,18H,11-12H2;1-2,6-7,9H,3-5H2;;/q;;;;;-1;+1
InChIKeyMYBDDUQBIMGRCQ-UHFFFAOYSA-N
MW1208.54 g/mol
LogP8.47
Rot. Bonds16

About sodium;1-(azetidin-3-ylmethyl)imidazole;1-benzhydrylazetidine-3-carbonitrile;1-benzhydrylazetidin-3-ol;(1-benzhydrylazetidin-3-yl)methanol;methyl 1-benzhydrylazetidine-3-carboxylate;cyanide

sodium;1-(azetidin-3-ylmethyl)imidazole;1-benzhydrylazetidine-3-carbonitrile;1-benzhydrylazetidin-3-ol;(1-benzhydrylazetidin-3-yl)methanol;methyl 1-benzhydrylazetidine-3-carboxylate;cyanide (PubChem CID 160627584) has the molecular formula C76H82N9NaO4 and a molecular weight of 1208.54 g/mol. Its IUPAC name is sodium;1-(azetidin-3-ylmethyl)imidazole;1-benzhydrylazetidine-3-carbonitrile;1-benzhydrylazetidin-3-ol;(1-benzhydrylazetidin-3-yl)methanol;methyl 1-benzhydrylazetidine-3-carboxylate;cyanide.

Molecular Properties

Compound Namesodium;1-(azetidin-3-ylmethyl)imidazole;1-benzhydrylazetidine-3-carbonitrile;1-benzhydrylazetidin-3-ol;(1-benzhydrylazetidin-3-yl)methanol;methyl 1-benzhydrylazetidine-3-carboxylate;cyanide
PubChem CID160627584
Molecular FormulaC76H82N9NaO4
Molecular Weight1208.54 g/mol
Exact Mass1207.64
IUPAC Namesodium;1-(azetidin-3-ylmethyl)imidazole;1-benzhydrylazetidine-3-carbonitrile;1-benzhydrylazetidin-3-ol;(1-benzhydrylazetidin-3-yl)methanol;methyl 1-benzhydrylazetidine-3-carboxylate;cyanide
SMILESCOC(=O)C1CN(C(c2ccccc2)c2ccccc2)C1.N#CC1CN(C(c2ccccc2)c2ccccc2)C1.OC1CN(C(c2ccccc2)c2ccccc2)C1.OCC1CN(C(c2ccccc2)c2ccccc2)C1.[C-]#N.[Na+].c1cn(CC2CNC2)cn1
InChIInChI=1S/C18H19NO2.C17H16N2.C17H19NO.C16H17NO.C7H11N3.CN.Na/c1-21-18(20)16-12-19(13-16)17(14-8-4-2-5-9-14)15-10-6-3-7-11-15;18-11-14-12-19(13-14)17(15-7-3-1-4-8-15)16-9-5-2-6-10-16;19-13-14-11-18(12-14)17(15-7-3-1-4-8-15)16-9-5-2-6-10-16;18-15-11-17(12-15)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14;1-2-10(6-8-1)5-7-3-9-4-7;1-2;/h2-11,16-17H,12-13H2,1H3;1-10,14,17H,12-13H2;1-10,14,17,19H,11-13H2;1-10,15-16,18H,11-12H2;1-2,6-7,9H,3-5H2;;/q;;;;;-1;+1
InChIKeyMYBDDUQBIMGRCQ-UHFFFAOYSA-N
XLogP8.47
TPSA157.15 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001208.54
LogP ≤ 58.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze sodium;1-(azetidin-3-ylmethyl)imidazole;1-benzhydrylazetidine-3-carbonitrile;1-benzhydrylazetidin-3-ol;(1-benzhydrylazetidin-3-yl)methanol;methyl 1-benzhydrylazetidine-3-carboxylate;cyanide with MolForge

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Related Compounds

dimethyl 2-methylidenebutanedioate;methyl (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;methyl 5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;molecular hydrogen;(1R)-1-phenylethanamine;[1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methanol;[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methanol;1-[[1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methyl]imidazole;1-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methyl]imidazole;1-(pyrrolidin-3-ylmethyl)imidazole;1-[[(3R)-pyrrolidin-3-yl]methyl]imidazole
CID 159491065
ethyl 1-benzhydrylazetidine-3-carboxylate
CID 3300764
1-benzhydryl-N-methoxy-N-methylazetidine-3-carboxamide
CID 22506711
carbamoyl 1-benzhydrylazetidine-3-carboxylate
CID 91408573
benzyl (2S,4R)-4-hydroxy-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxylate
CID 15086212
methyl 4-(imidazol-1-ylmethyl)piperidine-1-carboxylate
CID 139900806
1-(cyclopropylmethyl)-3-(2-imidazol-1-ylethyl)-1-[(1S)-1-phenylethyl]urea
CID 95159896
methyl 1-(3-amino-1-phenylpropyl)piperidine-4-carboxylate
CID 63382677
N-[2-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-oxoethyl]benzamide
CID 90492606
3-(3-bromophenyl)-N-[(1R,2R)-2-hydroxy-4-(imidazol-1-ylmethyl)cyclopentyl]propanamide
CID 146153989
benzhydryl 2-imidazol-1-ylacetate
CID 3678349
N-[(1R)-3-imidazol-1-yl-1-phenylpropyl]-1-propan-2-ylpiperidine-4-carboxamide
CID 97192365

Frequently Asked Questions

What is the IUPAC name of sodium;1-(azetidin-3-ylmethyl)imidazole;1-benzhydrylazetidine-3-carbonitrile;1-benzhydrylazetidin-3-ol;(1-benzhydrylazetidin-3-yl)methanol;methyl 1-benzhydrylazetidine-3-carboxylate;cyanide?
The IUPAC name of sodium;1-(azetidin-3-ylmethyl)imidazole;1-benzhydrylazetidine-3-carbonitrile;1-benzhydrylazetidin-3-ol;(1-benzhydrylazetidin-3-yl)methanol;methyl 1-benzhydrylazetidine-3-carboxylate;cyanide (CID 160627584) is sodium;1-(azetidin-3-ylmethyl)imidazole;1-benzhydrylazetidine-3-carbonitrile;1-benzhydrylazetidin-3-ol;(1-benzhydrylazetidin-3-yl)methanol;methyl 1-benzhydrylazetidine-3-carboxylate;cyanide.
What is the SMILES notation for sodium;1-(azetidin-3-ylmethyl)imidazole;1-benzhydrylazetidine-3-carbonitrile;1-benzhydrylazetidin-3-ol;(1-benzhydrylazetidin-3-yl)methanol;methyl 1-benzhydrylazetidine-3-carboxylate;cyanide?
The canonical SMILES for sodium;1-(azetidin-3-ylmethyl)imidazole;1-benzhydrylazetidine-3-carbonitrile;1-benzhydrylazetidin-3-ol;(1-benzhydrylazetidin-3-yl)methanol;methyl 1-benzhydrylazetidine-3-carboxylate;cyanide is COC(=O)C1CN(C(c2ccccc2)c2ccccc2)C1.N#CC1CN(C(c2ccccc2)c2ccccc2)C1.OC1CN(C(c2ccccc2)c2ccccc2)C1.OCC1CN(C(c2ccccc2)c2ccccc2)C1.[C-]#N.[Na+].c1cn(CC2CNC2)cn1.
What is the InChIKey of sodium;1-(azetidin-3-ylmethyl)imidazole;1-benzhydrylazetidine-3-carbonitrile;1-benzhydrylazetidin-3-ol;(1-benzhydrylazetidin-3-yl)methanol;methyl 1-benzhydrylazetidine-3-carboxylate;cyanide?
The InChIKey is MYBDDUQBIMGRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2.C17H16N2.C17H19NO.C16H17NO.C7H11N3.CN.Na/c1-21-18(20)16-12-19(13-16)17(14-8-4-2-5-9-14)15-10-6-3-7-11-15;18-11-14-12-19(13-14)17(15-7-3-1-4-8-15)16-9-5-2-6-10-16;19-13-14-11-18(12-14)17(15-7-3-1-4-8-15)16-9-5-2-6-10-16;18-15-11-17(12-15)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14;1-2-10(6-8-1)5-7-3-9-4-7;1-2;/h2-11,16-17H,12-13H2,1H3;1-10,14,17H,12-13H2;1-10,14,17,19H,11-13H2;1-10,15-16,18H,11-12H2;1-2,6-7,9H,3-5H2;;/q;;;;;-1;+1.
What are the key properties of sodium;1-(azetidin-3-ylmethyl)imidazole;1-benzhydrylazetidine-3-carbonitrile;1-benzhydrylazetidin-3-ol;(1-benzhydrylazetidin-3-yl)methanol;methyl 1-benzhydrylazetidine-3-carboxylate;cyanide?
sodium;1-(azetidin-3-ylmethyl)imidazole;1-benzhydrylazetidine-3-carbonitrile;1-benzhydrylazetidin-3-ol;(1-benzhydrylazetidin-3-yl)methanol;methyl 1-benzhydrylazetidine-3-carboxylate;cyanide has a molecular weight of 1208.54 g/mol, XLogP of 8.47, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-(azetidin-3-ylmethyl)imidazole;1-benzhydrylazetidine-3-carbonitrile;1-benzhydrylazetidin-3-ol;(1-benzhydrylazetidin-3-yl)methanol;methyl 1-benzhydrylazetidine-3-carboxylate;cyanide is sourced from PubChem (CID 160627584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).