acetylene;2-[(Z)-[(6E,10E)-8-(3-aminopropoxy)-16,18-bis(ethoxymethoxy)-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N-methyl-N-propylacetamide;ethane;propane;prop-1-yne

C48H87N3O9 — CID 143835819

IUPACacetylene;2-[(Z)-[(6E,10E)-8-(3-aminopropoxy)-16,18-bis(ethoxymethoxy)-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N-methyl-N-propylacetamide;ethane;propane;prop-1-yne
SMILESC#C.C#CC.CC.CC.CC.CC.CCC.CCCN(C)C(=O)CO/N=C1\C=C\CC(OCCCN)/C=C/CCOC(=O)c2c(cc(OCOCC)cc2OCOCC)C1
InChIInChI=1S/C32H49N3O9.C3H8.C3H4.4C2H6.C2H2/c1-5-16-35(4)30(36)22-44-34-26-12-10-14-27(40-18-11-15-33)13-8-9-17-41-32(37)31-25(19-26)20-28(42-23-38-6-2)21-29(31)43-24-39-7-3;2*1-3-2;5*1-2/h8,10,12-13,20-21,27H,5-7,9,11,14-19,22-24,33H2,1-4H3;3H2,1-2H3;1H,2H3;4*1-2H3;1-2H/b12-10+,13-8+,34-26+;;;;;;;
InChIKeyYKBXVFSKAYPGTF-KWKDZLBZSA-N
MW850.24 g/mol
LogP10.42
Rot. Bonds17

About acetylene;2-[(Z)-[(6E,10E)-8-(3-aminopropoxy)-16,18-bis(ethoxymethoxy)-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N-methyl-N-propylacetamide;ethane;propane;prop-1-yne

acetylene;2-[(Z)-[(6E,10E)-8-(3-aminopropoxy)-16,18-bis(ethoxymethoxy)-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N-methyl-N-propylacetamide;ethane;propane;prop-1-yne (PubChem CID 143835819) has the molecular formula C48H87N3O9 and a molecular weight of 850.24 g/mol. Its IUPAC name is acetylene;2-[(Z)-[(6E,10E)-8-(3-aminopropoxy)-16,18-bis(ethoxymethoxy)-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N-methyl-N-propylacetamide;ethane;propane;prop-1-yne.

Molecular Properties

Compound Nameacetylene;2-[(Z)-[(6E,10E)-8-(3-aminopropoxy)-16,18-bis(ethoxymethoxy)-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N-methyl-N-propylacetamide;ethane;propane;prop-1-yne
PubChem CID143835819
Molecular FormulaC48H87N3O9
Molecular Weight850.24 g/mol
Exact Mass849.64
IUPAC Nameacetylene;2-[(Z)-[(6E,10E)-8-(3-aminopropoxy)-16,18-bis(ethoxymethoxy)-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N-methyl-N-propylacetamide;ethane;propane;prop-1-yne
SMILESC#C.C#CC.CC.CC.CC.CC.CCC.CCCN(C)C(=O)CO/N=C1\C=C\CC(OCCCN)/C=C/CCOC(=O)c2c(cc(OCOCC)cc2OCOCC)C1
InChIInChI=1S/C32H49N3O9.C3H8.C3H4.4C2H6.C2H2/c1-5-16-35(4)30(36)22-44-34-26-12-10-14-27(40-18-11-15-33)13-8-9-17-41-32(37)31-25(19-26)20-28(42-23-38-6-2)21-29(31)43-24-39-7-3;2*1-3-2;5*1-2/h8,10,12-13,20-21,27H,5-7,9,11,14-19,22-24,33H2,1-4H3;3H2,1-2H3;1H,2H3;4*1-2H3;1-2H/b12-10+,13-8+,34-26+;;;;;;;
InChIKeyYKBXVFSKAYPGTF-KWKDZLBZSA-N
XLogP10.42
TPSA140.37 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.24
LogP ≤ 510.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetylene;2-[(Z)-[(6E,10E)-8-(3-aminopropoxy)-16,18-bis(ethoxymethoxy)-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N-methyl-N-propylacetamide;ethane;propane;prop-1-yne?
The IUPAC name of acetylene;2-[(Z)-[(6E,10E)-8-(3-aminopropoxy)-16,18-bis(ethoxymethoxy)-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N-methyl-N-propylacetamide;ethane;propane;prop-1-yne (CID 143835819) is acetylene;2-[(Z)-[(6E,10E)-8-(3-aminopropoxy)-16,18-bis(ethoxymethoxy)-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N-methyl-N-propylacetamide;ethane;propane;prop-1-yne.
What is the SMILES notation for acetylene;2-[(Z)-[(6E,10E)-8-(3-aminopropoxy)-16,18-bis(ethoxymethoxy)-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N-methyl-N-propylacetamide;ethane;propane;prop-1-yne?
The canonical SMILES for acetylene;2-[(Z)-[(6E,10E)-8-(3-aminopropoxy)-16,18-bis(ethoxymethoxy)-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N-methyl-N-propylacetamide;ethane;propane;prop-1-yne is C#C.C#CC.CC.CC.CC.CC.CCC.CCCN(C)C(=O)CO/N=C1\C=C\CC(OCCCN)/C=C/CCOC(=O)c2c(cc(OCOCC)cc2OCOCC)C1.
What is the InChIKey of acetylene;2-[(Z)-[(6E,10E)-8-(3-aminopropoxy)-16,18-bis(ethoxymethoxy)-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N-methyl-N-propylacetamide;ethane;propane;prop-1-yne?
The InChIKey is YKBXVFSKAYPGTF-KWKDZLBZSA-N. The full InChI is InChI=1S/C32H49N3O9.C3H8.C3H4.4C2H6.C2H2/c1-5-16-35(4)30(36)22-44-34-26-12-10-14-27(40-18-11-15-33)13-8-9-17-41-32(37)31-25(19-26)20-28(42-23-38-6-2)21-29(31)43-24-39-7-3;2*1-3-2;5*1-2/h8,10,12-13,20-21,27H,5-7,9,11,14-19,22-24,33H2,1-4H3;3H2,1-2H3;1H,2H3;4*1-2H3;1-2H/b12-10+,13-8+,34-26+;;;;;;;.
What are the key properties of acetylene;2-[(Z)-[(6E,10E)-8-(3-aminopropoxy)-16,18-bis(ethoxymethoxy)-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N-methyl-N-propylacetamide;ethane;propane;prop-1-yne?
acetylene;2-[(Z)-[(6E,10E)-8-(3-aminopropoxy)-16,18-bis(ethoxymethoxy)-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N-methyl-N-propylacetamide;ethane;propane;prop-1-yne has a molecular weight of 850.24 g/mol, XLogP of 10.42, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2-[(Z)-[(6E,10E)-8-(3-aminopropoxy)-16,18-bis(ethoxymethoxy)-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N-methyl-N-propylacetamide;ethane;propane;prop-1-yne is sourced from PubChem (CID 143835819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).