azidoethane;1-azidohept-3-ene;azidomethylbenzene;butane;but-1-yne;ethanamine;ethane;N-ethylhydroxylamine;bis(1-ethyl-4-phenylbenzene);bis(2-ethyl-5-pyridin-3-ylpyridine);hept-3-en-1-amine;N-hept-3-enylhydroxylamine;hept-3-yn-1-amine;N-hept-3-ynylhydroxylamine;oct-4-ene;oct-4-en-1-yne;oct-4-yne;2-phenylethanamine;N-(2-phenylethyl)hydroxylamine;propane;propylbenzene;prop-2-ynylbenzene

C192H317N21O4 — CID 158796548

IUPACazidoethane;1-azidohept-3-ene;azidomethylbenzene;butane;but-1-yne;ethanamine;ethane;N-ethylhydroxylamine;bis(1-ethyl-4-phenylbenzene);bis(2-ethyl-5-pyridin-3-ylpyridine);hept-3-en-1-amine;N-hept-3-enylhydroxylamine;hept-3-yn-1-amine;N-hept-3-ynylhydroxylamine;oct-4-ene;oct-4-en-1-yne;oct-4-yne;2-phenylethanamine;N-(2-phenylethyl)hydroxylamine;propane;propylbenzene;prop-2-ynylbenzene
SMILESC#CCC.C#CCC=CCCC.C#CCc1ccccc1.CC.CC.CCC.CCC.CCC.CCC.CCC.CCC.CCCC.CCCC.CCCC#CCCC.CCCC#CCCN.CCCC#CCCNO.CCCC=CCCC.CCCC=CCCN.CCCC=CCCN=[N+]=[N-].CCCC=CCCNO.CCCc1ccccc1.CCN.CCN=[N+]=[N-].CCNO.CCc1ccc(-c2ccccc2)cc1.CCc1ccc(-c2ccccc2)cc1.CCc1ccc(-c2cccnc2)cn1.CCc1ccc(-c2cccnc2)cn1.NCCc1ccccc1.ONCCc1ccccc1.[N-]=[N+]=NCc1ccccc1
InChIInChI=1S/2C14H14.2C12H12N2.C9H12.C9H8.C8H11NO.C8H11N.C8H16.C8H14.C8H12.C7H7N3.C7H13N3.C7H15NO.C7H13NO.C7H15N.C7H13N.2C4H10.C4H6.6C3H8.C2H5N3.C2H7NO.C2H7N.2C2H6/c2*1-2-12-8-10-14(11-9-12)13-6-4-3-5-7-13;2*1-2-12-6-5-11(9-14-12)10-4-3-7-13-8-10;2*1-2-6-9-7-4-3-5-8-9;10-9-7-6-8-4-2-1-3-5-8;9-7-6-8-4-2-1-3-5-8;3*1-3-5-7-8-6-4-2;8-10-9-6-7-4-2-1-3-5-7;1-2-3-4-5-6-7-9-10-8;2*1-2-3-4-5-6-7-8-9;2*1-2-3-4-5-6-7-8;3*1-3-4-2;6*1-3-2;1-2-4-5-3;1-2-3-4;1-2-3;2*1-2/h2*3-11H,2H2,1H3;2*3-9H,2H2,1H3;3-5,7-8H,2,6H2,1H3;1,3-5,7-8H,6H2;1-5,9-10H,6-7H2;1-5H,6-7,9H2;7-8H,3-6H2,1-2H3;3-6H2,1-2H3;1,7-8H,4-6H2,2H3;1-5H,6H2;4-5H,2-3,6-7H2,1H3;4-5,8-9H,2-3,6-7H2,1H3;8-9H,2-3,6-7H2,1H3;4-5H,2-3,6-8H2,1H3;2-3,6-8H2,1H3;2*3-4H2,1-2H3;1H,4H2,2H3;6*3H2,1-2H3;2H2,1H3;3-4H,2H2,1H3;2-3H2,1H3;2*1-2H3
InChIKeyISXVUCXTXVVIMX-UHFFFAOYSA-N
MW2983.79 g/mol
LogP55.94
Rot. Bonds50

About azidoethane;1-azidohept-3-ene;azidomethylbenzene;butane;but-1-yne;ethanamine;ethane;N-ethylhydroxylamine;bis(1-ethyl-4-phenylbenzene);bis(2-ethyl-5-pyridin-3-ylpyridine);hept-3-en-1-amine;N-hept-3-enylhydroxylamine;hept-3-yn-1-amine;N-hept-3-ynylhydroxylamine;oct-4-ene;oct-4-en-1-yne;oct-4-yne;2-phenylethanamine;N-(2-phenylethyl)hydroxylamine;propane;propylbenzene;prop-2-ynylbenzene

azidoethane;1-azidohept-3-ene;azidomethylbenzene;butane;but-1-yne;ethanamine;ethane;N-ethylhydroxylamine;bis(1-ethyl-4-phenylbenzene);bis(2-ethyl-5-pyridin-3-ylpyridine);hept-3-en-1-amine;N-hept-3-enylhydroxylamine;hept-3-yn-1-amine;N-hept-3-ynylhydroxylamine;oct-4-ene;oct-4-en-1-yne;oct-4-yne;2-phenylethanamine;N-(2-phenylethyl)hydroxylamine;propane;propylbenzene;prop-2-ynylbenzene (PubChem CID 158796548) has the molecular formula C192H317N21O4 and a molecular weight of 2983.79 g/mol. Its IUPAC name is azidoethane;1-azidohept-3-ene;azidomethylbenzene;butane;but-1-yne;ethanamine;ethane;N-ethylhydroxylamine;bis(1-ethyl-4-phenylbenzene);bis(2-ethyl-5-pyridin-3-ylpyridine);hept-3-en-1-amine;N-hept-3-enylhydroxylamine;hept-3-yn-1-amine;N-hept-3-ynylhydroxylamine;oct-4-ene;oct-4-en-1-yne;oct-4-yne;2-phenylethanamine;N-(2-phenylethyl)hydroxylamine;propane;propylbenzene;prop-2-ynylbenzene.

Molecular Properties

Compound Nameazidoethane;1-azidohept-3-ene;azidomethylbenzene;butane;but-1-yne;ethanamine;ethane;N-ethylhydroxylamine;bis(1-ethyl-4-phenylbenzene);bis(2-ethyl-5-pyridin-3-ylpyridine);hept-3-en-1-amine;N-hept-3-enylhydroxylamine;hept-3-yn-1-amine;N-hept-3-ynylhydroxylamine;oct-4-ene;oct-4-en-1-yne;oct-4-yne;2-phenylethanamine;N-(2-phenylethyl)hydroxylamine;propane;propylbenzene;prop-2-ynylbenzene
PubChem CID158796548
Molecular FormulaC192H317N21O4
Molecular Weight2983.79 g/mol
Exact Mass2981.52
IUPAC Nameazidoethane;1-azidohept-3-ene;azidomethylbenzene;butane;but-1-yne;ethanamine;ethane;N-ethylhydroxylamine;bis(1-ethyl-4-phenylbenzene);bis(2-ethyl-5-pyridin-3-ylpyridine);hept-3-en-1-amine;N-hept-3-enylhydroxylamine;hept-3-yn-1-amine;N-hept-3-ynylhydroxylamine;oct-4-ene;oct-4-en-1-yne;oct-4-yne;2-phenylethanamine;N-(2-phenylethyl)hydroxylamine;propane;propylbenzene;prop-2-ynylbenzene
SMILESC#CCC.C#CCC=CCCC.C#CCc1ccccc1.CC.CC.CCC.CCC.CCC.CCC.CCC.CCC.CCCC.CCCC.CCCC#CCCC.CCCC#CCCN.CCCC#CCCNO.CCCC=CCCC.CCCC=CCCN.CCCC=CCCN=[N+]=[N-].CCCC=CCCNO.CCCc1ccccc1.CCN.CCN=[N+]=[N-].CCNO.CCc1ccc(-c2ccccc2)cc1.CCc1ccc(-c2ccccc2)cc1.CCc1ccc(-c2cccnc2)cn1.CCc1ccc(-c2cccnc2)cn1.NCCc1ccccc1.ONCCc1ccccc1.[N-]=[N+]=NCc1ccccc1
InChIInChI=1S/2C14H14.2C12H12N2.C9H12.C9H8.C8H11NO.C8H11N.C8H16.C8H14.C8H12.C7H7N3.C7H13N3.C7H15NO.C7H13NO.C7H15N.C7H13N.2C4H10.C4H6.6C3H8.C2H5N3.C2H7NO.C2H7N.2C2H6/c2*1-2-12-8-10-14(11-9-12)13-6-4-3-5-7-13;2*1-2-12-6-5-11(9-14-12)10-4-3-7-13-8-10;2*1-2-6-9-7-4-3-5-8-9;10-9-7-6-8-4-2-1-3-5-8;9-7-6-8-4-2-1-3-5-8;3*1-3-5-7-8-6-4-2;8-10-9-6-7-4-2-1-3-5-7;1-2-3-4-5-6-7-9-10-8;2*1-2-3-4-5-6-7-8-9;2*1-2-3-4-5-6-7-8;3*1-3-4-2;6*1-3-2;1-2-4-5-3;1-2-3-4;1-2-3;2*1-2/h2*3-11H,2H2,1H3;2*3-9H,2H2,1H3;3-5,7-8H,2,6H2,1H3;1,3-5,7-8H,6H2;1-5,9-10H,6-7H2;1-5H,6-7,9H2;7-8H,3-6H2,1-2H3;3-6H2,1-2H3;1,7-8H,4-6H2,2H3;1-5H,6H2;4-5H,2-3,6-7H2,1H3;4-5,8-9H,2-3,6-7H2,1H3;8-9H,2-3,6-7H2,1H3;4-5H,2-3,6-8H2,1H3;2-3,6-8H2,1H3;2*3-4H2,1-2H3;1H,4H2,2H3;6*3H2,1-2H3;2H2,1H3;3-4H,2H2,1H3;2-3H2,1H3;2*1-2H3
InChIKeyISXVUCXTXVVIMX-UHFFFAOYSA-N
XLogP55.94
TPSA430.96 Ų
H-Bond Donors12
H-Bond Acceptors19
Rotatable Bonds50
Heavy Atoms217
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002983.79
LogP ≤ 555.94
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze azidoethane;1-azidohept-3-ene;azidomethylbenzene;butane;but-1-yne;ethanamine;ethane;N-ethylhydroxylamine;bis(1-ethyl-4-phenylbenzene);bis(2-ethyl-5-pyridin-3-ylpyridine);hept-3-en-1-amine;N-hept-3-enylhydroxylamine;hept-3-yn-1-amine;N-hept-3-ynylhydroxylamine;oct-4-ene;oct-4-en-1-yne;oct-4-yne;2-phenylethanamine;N-(2-phenylethyl)hydroxylamine;propane;propylbenzene;prop-2-ynylbenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of azidoethane;1-azidohept-3-ene;azidomethylbenzene;butane;but-1-yne;ethanamine;ethane;N-ethylhydroxylamine;bis(1-ethyl-4-phenylbenzene);bis(2-ethyl-5-pyridin-3-ylpyridine);hept-3-en-1-amine;N-hept-3-enylhydroxylamine;hept-3-yn-1-amine;N-hept-3-ynylhydroxylamine;oct-4-ene;oct-4-en-1-yne;oct-4-yne;2-phenylethanamine;N-(2-phenylethyl)hydroxylamine;propane;propylbenzene;prop-2-ynylbenzene?
The IUPAC name of azidoethane;1-azidohept-3-ene;azidomethylbenzene;butane;but-1-yne;ethanamine;ethane;N-ethylhydroxylamine;bis(1-ethyl-4-phenylbenzene);bis(2-ethyl-5-pyridin-3-ylpyridine);hept-3-en-1-amine;N-hept-3-enylhydroxylamine;hept-3-yn-1-amine;N-hept-3-ynylhydroxylamine;oct-4-ene;oct-4-en-1-yne;oct-4-yne;2-phenylethanamine;N-(2-phenylethyl)hydroxylamine;propane;propylbenzene;prop-2-ynylbenzene (CID 158796548) is azidoethane;1-azidohept-3-ene;azidomethylbenzene;butane;but-1-yne;ethanamine;ethane;N-ethylhydroxylamine;bis(1-ethyl-4-phenylbenzene);bis(2-ethyl-5-pyridin-3-ylpyridine);hept-3-en-1-amine;N-hept-3-enylhydroxylamine;hept-3-yn-1-amine;N-hept-3-ynylhydroxylamine;oct-4-ene;oct-4-en-1-yne;oct-4-yne;2-phenylethanamine;N-(2-phenylethyl)hydroxylamine;propane;propylbenzene;prop-2-ynylbenzene.
What is the SMILES notation for azidoethane;1-azidohept-3-ene;azidomethylbenzene;butane;but-1-yne;ethanamine;ethane;N-ethylhydroxylamine;bis(1-ethyl-4-phenylbenzene);bis(2-ethyl-5-pyridin-3-ylpyridine);hept-3-en-1-amine;N-hept-3-enylhydroxylamine;hept-3-yn-1-amine;N-hept-3-ynylhydroxylamine;oct-4-ene;oct-4-en-1-yne;oct-4-yne;2-phenylethanamine;N-(2-phenylethyl)hydroxylamine;propane;propylbenzene;prop-2-ynylbenzene?
The canonical SMILES for azidoethane;1-azidohept-3-ene;azidomethylbenzene;butane;but-1-yne;ethanamine;ethane;N-ethylhydroxylamine;bis(1-ethyl-4-phenylbenzene);bis(2-ethyl-5-pyridin-3-ylpyridine);hept-3-en-1-amine;N-hept-3-enylhydroxylamine;hept-3-yn-1-amine;N-hept-3-ynylhydroxylamine;oct-4-ene;oct-4-en-1-yne;oct-4-yne;2-phenylethanamine;N-(2-phenylethyl)hydroxylamine;propane;propylbenzene;prop-2-ynylbenzene is C#CCC.C#CCC=CCCC.C#CCc1ccccc1.CC.CC.CCC.CCC.CCC.CCC.CCC.CCC.CCCC.CCCC.CCCC#CCCC.CCCC#CCCN.CCCC#CCCNO.CCCC=CCCC.CCCC=CCCN.CCCC=CCCN=[N+]=[N-].CCCC=CCCNO.CCCc1ccccc1.CCN.CCN=[N+]=[N-].CCNO.CCc1ccc(-c2ccccc2)cc1.CCc1ccc(-c2ccccc2)cc1.CCc1ccc(-c2cccnc2)cn1.CCc1ccc(-c2cccnc2)cn1.NCCc1ccccc1.ONCCc1ccccc1.[N-]=[N+]=NCc1ccccc1.
What is the InChIKey of azidoethane;1-azidohept-3-ene;azidomethylbenzene;butane;but-1-yne;ethanamine;ethane;N-ethylhydroxylamine;bis(1-ethyl-4-phenylbenzene);bis(2-ethyl-5-pyridin-3-ylpyridine);hept-3-en-1-amine;N-hept-3-enylhydroxylamine;hept-3-yn-1-amine;N-hept-3-ynylhydroxylamine;oct-4-ene;oct-4-en-1-yne;oct-4-yne;2-phenylethanamine;N-(2-phenylethyl)hydroxylamine;propane;propylbenzene;prop-2-ynylbenzene?
The InChIKey is ISXVUCXTXVVIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H14.2C12H12N2.C9H12.C9H8.C8H11NO.C8H11N.C8H16.C8H14.C8H12.C7H7N3.C7H13N3.C7H15NO.C7H13NO.C7H15N.C7H13N.2C4H10.C4H6.6C3H8.C2H5N3.C2H7NO.C2H7N.2C2H6/c2*1-2-12-8-10-14(11-9-12)13-6-4-3-5-7-13;2*1-2-12-6-5-11(9-14-12)10-4-3-7-13-8-10;2*1-2-6-9-7-4-3-5-8-9;10-9-7-6-8-4-2-1-3-5-8;9-7-6-8-4-2-1-3-5-8;3*1-3-5-7-8-6-4-2;8-10-9-6-7-4-2-1-3-5-7;1-2-3-4-5-6-7-9-10-8;2*1-2-3-4-5-6-7-8-9;2*1-2-3-4-5-6-7-8;3*1-3-4-2;6*1-3-2;1-2-4-5-3;1-2-3-4;1-2-3;2*1-2/h2*3-11H,2H2,1H3;2*3-9H,2H2,1H3;3-5,7-8H,2,6H2,1H3;1,3-5,7-8H,6H2;1-5,9-10H,6-7H2;1-5H,6-7,9H2;7-8H,3-6H2,1-2H3;3-6H2,1-2H3;1,7-8H,4-6H2,2H3;1-5H,6H2;4-5H,2-3,6-7H2,1H3;4-5,8-9H,2-3,6-7H2,1H3;8-9H,2-3,6-7H2,1H3;4-5H,2-3,6-8H2,1H3;2-3,6-8H2,1H3;2*3-4H2,1-2H3;1H,4H2,2H3;6*3H2,1-2H3;2H2,1H3;3-4H,2H2,1H3;2-3H2,1H3;2*1-2H3.
What are the key properties of azidoethane;1-azidohept-3-ene;azidomethylbenzene;butane;but-1-yne;ethanamine;ethane;N-ethylhydroxylamine;bis(1-ethyl-4-phenylbenzene);bis(2-ethyl-5-pyridin-3-ylpyridine);hept-3-en-1-amine;N-hept-3-enylhydroxylamine;hept-3-yn-1-amine;N-hept-3-ynylhydroxylamine;oct-4-ene;oct-4-en-1-yne;oct-4-yne;2-phenylethanamine;N-(2-phenylethyl)hydroxylamine;propane;propylbenzene;prop-2-ynylbenzene?
azidoethane;1-azidohept-3-ene;azidomethylbenzene;butane;but-1-yne;ethanamine;ethane;N-ethylhydroxylamine;bis(1-ethyl-4-phenylbenzene);bis(2-ethyl-5-pyridin-3-ylpyridine);hept-3-en-1-amine;N-hept-3-enylhydroxylamine;hept-3-yn-1-amine;N-hept-3-ynylhydroxylamine;oct-4-ene;oct-4-en-1-yne;oct-4-yne;2-phenylethanamine;N-(2-phenylethyl)hydroxylamine;propane;propylbenzene;prop-2-ynylbenzene has a molecular weight of 2983.79 g/mol, XLogP of 55.94, 50 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for azidoethane;1-azidohept-3-ene;azidomethylbenzene;butane;but-1-yne;ethanamine;ethane;N-ethylhydroxylamine;bis(1-ethyl-4-phenylbenzene);bis(2-ethyl-5-pyridin-3-ylpyridine);hept-3-en-1-amine;N-hept-3-enylhydroxylamine;hept-3-yn-1-amine;N-hept-3-ynylhydroxylamine;oct-4-ene;oct-4-en-1-yne;oct-4-yne;2-phenylethanamine;N-(2-phenylethyl)hydroxylamine;propane;propylbenzene;prop-2-ynylbenzene is sourced from PubChem (CID 158796548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).