6-aminohexyl 2-phenylacetate;carbon dioxide;6-[[(2E)-cyclooct-2-en-1-yl]oxycarbonylamino]hexyl 2-phenylacetate;1,4-dimethyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazine;3,6-dimethyl-1,2,4,5-tetrazine

C54H78N8O8 — CID 159858743

IUPAC6-aminohexyl 2-phenylacetate;carbon dioxide;6-[[(2E)-cyclooct-2-en-1-yl]oxycarbonylamino]hexyl 2-phenylacetate;1,4-dimethyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazine;3,6-dimethyl-1,2,4,5-tetrazine
SMILESCc1nnc(C)c2c1CCCCCC2.Cc1nnc(C)nn1.NCCCCCCOC(=O)Cc1ccccc1.O=C(Cc1ccccc1)OCCCCCCNC(=O)OC1/C=C\CCCCC1.O=C=O
InChIInChI=1S/C23H33NO4.C14H21NO2.C12H18N2.C4H6N4.CO2/c25-22(19-20-13-7-6-8-14-20)27-18-12-5-4-11-17-24-23(26)28-21-15-9-2-1-3-10-16-21;15-10-6-1-2-7-11-17-14(16)12-13-8-4-3-5-9-13;1-9-11-7-5-3-4-6-8-12(11)10(2)14-13-9;1-3-5-7-4(2)8-6-3;2-1-3/h6-9,13-15,21H,1-5,10-12,16-19H2,(H,24,26);3-5,8-9H,1-2,6-7,10-12,15H2;3-8H2,1-2H3;1-2H3;/b15-9-;;;;
InChIKeyNQWDMCZWLUBDTH-TTZYCHPZSA-N
MW967.27 g/mol
LogP9.29
Rot. Bonds18

About 6-aminohexyl 2-phenylacetate;carbon dioxide;6-[[(2E)-cyclooct-2-en-1-yl]oxycarbonylamino]hexyl 2-phenylacetate;1,4-dimethyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazine;3,6-dimethyl-1,2,4,5-tetrazine

6-aminohexyl 2-phenylacetate;carbon dioxide;6-[[(2E)-cyclooct-2-en-1-yl]oxycarbonylamino]hexyl 2-phenylacetate;1,4-dimethyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazine;3,6-dimethyl-1,2,4,5-tetrazine (PubChem CID 159858743) has the molecular formula C54H78N8O8 and a molecular weight of 967.27 g/mol. Its IUPAC name is 6-aminohexyl 2-phenylacetate;carbon dioxide;6-[[(2E)-cyclooct-2-en-1-yl]oxycarbonylamino]hexyl 2-phenylacetate;1,4-dimethyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazine;3,6-dimethyl-1,2,4,5-tetrazine.

Molecular Properties

Compound Name6-aminohexyl 2-phenylacetate;carbon dioxide;6-[[(2E)-cyclooct-2-en-1-yl]oxycarbonylamino]hexyl 2-phenylacetate;1,4-dimethyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazine;3,6-dimethyl-1,2,4,5-tetrazine
PubChem CID159858743
Molecular FormulaC54H78N8O8
Molecular Weight967.27 g/mol
Exact Mass966.59
IUPAC Name6-aminohexyl 2-phenylacetate;carbon dioxide;6-[[(2E)-cyclooct-2-en-1-yl]oxycarbonylamino]hexyl 2-phenylacetate;1,4-dimethyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazine;3,6-dimethyl-1,2,4,5-tetrazine
SMILESCc1nnc(C)c2c1CCCCCC2.Cc1nnc(C)nn1.NCCCCCCOC(=O)Cc1ccccc1.O=C(Cc1ccccc1)OCCCCCCNC(=O)OC1/C=C\CCCCC1.O=C=O
InChIInChI=1S/C23H33NO4.C14H21NO2.C12H18N2.C4H6N4.CO2/c25-22(19-20-13-7-6-8-14-20)27-18-12-5-4-11-17-24-23(26)28-21-15-9-2-1-3-10-16-21;15-10-6-1-2-7-11-17-14(16)12-13-8-4-3-5-9-13;1-9-11-7-5-3-4-6-8-12(11)10(2)14-13-9;1-3-5-7-4(2)8-6-3;2-1-3/h6-9,13-15,21H,1-5,10-12,16-19H2,(H,24,26);3-5,8-9H,1-2,6-7,10-12,15H2;3-8H2,1-2H3;1-2H3;/b15-9-;;;;
InChIKeyNQWDMCZWLUBDTH-TTZYCHPZSA-N
XLogP9.29
TPSA228.43 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.27
LogP ≤ 59.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-aminohexyl 2-phenylacetate;carbon dioxide;6-[[(2E)-cyclooct-2-en-1-yl]oxycarbonylamino]hexyl 2-phenylacetate;1,4-dimethyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazine;3,6-dimethyl-1,2,4,5-tetrazine with MolForge

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Related Compounds

[(1S,2E)-cyclooct-2-en-1-yl] N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]carbamate
CID 169450345
[(2E)-cyclooct-2-en-1-yl] N-butylcarbamate
CID 155745211
(2S)-2-amino-6-[[(1S,2E)-cyclooct-2-en-1-yl]oxycarbonylamino]hexanoic acid
CID 78582603
[(2E)-cyclooct-2-en-1-yl] N-[(5R)-6-iodo-5-methyl-6-oxohexyl]carbamate
CID 90184299
benzyl N-[5-(oxan-2-yloxy)pentyl]carbamate;5-(oxan-2-yloxy)pentan-1-amine
CID 175930994
[(2E)-cyclooct-2-en-1-yl] 2-[4-(acetyloxymethyl)-2-[(6-amino-6-oxohexyl)amino]phenyl]acetate
CID 162138617
ethyl 2-[4-(5-aminopentoxy)phenyl]acetate
CID 162639944
cyclohexyl 2-phenylacetate;methyl 2-phenylacetate
CID 5314269
CID 176527752
CID 176527752
octyl 2-phenylacetate;oxophosphanium
CID 160645862
benzyl N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate;tetrakis(carbon dioxide);ethane-1,2-diamine;oxolane
CID 159435883
[(1S)-cyclohex-2-en-1-yl] N-phenylcarbamate
CID 101414086

Frequently Asked Questions

What is the IUPAC name of 6-aminohexyl 2-phenylacetate;carbon dioxide;6-[[(2E)-cyclooct-2-en-1-yl]oxycarbonylamino]hexyl 2-phenylacetate;1,4-dimethyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazine;3,6-dimethyl-1,2,4,5-tetrazine?
The IUPAC name of 6-aminohexyl 2-phenylacetate;carbon dioxide;6-[[(2E)-cyclooct-2-en-1-yl]oxycarbonylamino]hexyl 2-phenylacetate;1,4-dimethyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazine;3,6-dimethyl-1,2,4,5-tetrazine (CID 159858743) is 6-aminohexyl 2-phenylacetate;carbon dioxide;6-[[(2E)-cyclooct-2-en-1-yl]oxycarbonylamino]hexyl 2-phenylacetate;1,4-dimethyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazine;3,6-dimethyl-1,2,4,5-tetrazine.
What is the SMILES notation for 6-aminohexyl 2-phenylacetate;carbon dioxide;6-[[(2E)-cyclooct-2-en-1-yl]oxycarbonylamino]hexyl 2-phenylacetate;1,4-dimethyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazine;3,6-dimethyl-1,2,4,5-tetrazine?
The canonical SMILES for 6-aminohexyl 2-phenylacetate;carbon dioxide;6-[[(2E)-cyclooct-2-en-1-yl]oxycarbonylamino]hexyl 2-phenylacetate;1,4-dimethyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazine;3,6-dimethyl-1,2,4,5-tetrazine is Cc1nnc(C)c2c1CCCCCC2.Cc1nnc(C)nn1.NCCCCCCOC(=O)Cc1ccccc1.O=C(Cc1ccccc1)OCCCCCCNC(=O)OC1/C=C\CCCCC1.O=C=O.
What is the InChIKey of 6-aminohexyl 2-phenylacetate;carbon dioxide;6-[[(2E)-cyclooct-2-en-1-yl]oxycarbonylamino]hexyl 2-phenylacetate;1,4-dimethyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazine;3,6-dimethyl-1,2,4,5-tetrazine?
The InChIKey is NQWDMCZWLUBDTH-TTZYCHPZSA-N. The full InChI is InChI=1S/C23H33NO4.C14H21NO2.C12H18N2.C4H6N4.CO2/c25-22(19-20-13-7-6-8-14-20)27-18-12-5-4-11-17-24-23(26)28-21-15-9-2-1-3-10-16-21;15-10-6-1-2-7-11-17-14(16)12-13-8-4-3-5-9-13;1-9-11-7-5-3-4-6-8-12(11)10(2)14-13-9;1-3-5-7-4(2)8-6-3;2-1-3/h6-9,13-15,21H,1-5,10-12,16-19H2,(H,24,26);3-5,8-9H,1-2,6-7,10-12,15H2;3-8H2,1-2H3;1-2H3;/b15-9-;;;;.
What are the key properties of 6-aminohexyl 2-phenylacetate;carbon dioxide;6-[[(2E)-cyclooct-2-en-1-yl]oxycarbonylamino]hexyl 2-phenylacetate;1,4-dimethyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazine;3,6-dimethyl-1,2,4,5-tetrazine?
6-aminohexyl 2-phenylacetate;carbon dioxide;6-[[(2E)-cyclooct-2-en-1-yl]oxycarbonylamino]hexyl 2-phenylacetate;1,4-dimethyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazine;3,6-dimethyl-1,2,4,5-tetrazine has a molecular weight of 967.27 g/mol, XLogP of 9.29, 18 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-aminohexyl 2-phenylacetate;carbon dioxide;6-[[(2E)-cyclooct-2-en-1-yl]oxycarbonylamino]hexyl 2-phenylacetate;1,4-dimethyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazine;3,6-dimethyl-1,2,4,5-tetrazine is sourced from PubChem (CID 159858743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).