N-[(5Z)-4-[(7E)-9-[(1Z,3Z,7Z)-4-but-1-enyl-6-(ethylideneamino)-5-methylnona-1,3,5,7-tetraenyl]-8-ethyl-7-methyl-2H-azonin-5-yl]-3-methylocta-1,3,5-trien-2-yl]butan-1-imine

C40H55N3 — CID 123848990

IUPACN-[(5Z)-4-[(7E)-9-[(1Z,3Z,7Z)-4-but-1-enyl-6-(ethylideneamino)-5-methylnona-1,3,5,7-tetraenyl]-8-ethyl-7-methyl-2H-azonin-5-yl]-3-methylocta-1,3,5-trien-2-yl]butan-1-imine
SMILESC=C(/N=C/CCC)C(C)=C(/C=C\CC)C1=C/C(C)=C(CC)/C(/C=C\C=C(\C=CCC)C(C)=C(/C=C\C)/N=C/C)=N\CC=C1
InChIInChI=1S/C40H55N3/c1-11-17-23-35(33(9)39(22-14-4)41-16-6)24-20-27-40-37(15-5)31(7)30-36(25-21-29-43-40)38(26-18-12-2)32(8)34(10)42-28-19-13-3/h14,16-18,20-28,30H,10-13,15,19,29H2,1-9H3/b22-14-,23-17?,25-21?,26-18-,27-20-,35-24-,36-30?,37-31+,38-32?,39-33?,41-16+,42-28+,43-40-
InChIKeyMIIBYSZZBKKQGC-GEFUSBGISA-N
MW577.90 g/mol
LogP11.71
Rot. Bonds15

About N-[(5Z)-4-[(7E)-9-[(1Z,3Z,7Z)-4-but-1-enyl-6-(ethylideneamino)-5-methylnona-1,3,5,7-tetraenyl]-8-ethyl-7-methyl-2H-azonin-5-yl]-3-methylocta-1,3,5-trien-2-yl]butan-1-imine

N-[(5Z)-4-[(7E)-9-[(1Z,3Z,7Z)-4-but-1-enyl-6-(ethylideneamino)-5-methylnona-1,3,5,7-tetraenyl]-8-ethyl-7-methyl-2H-azonin-5-yl]-3-methylocta-1,3,5-trien-2-yl]butan-1-imine (PubChem CID 123848990) has the molecular formula C40H55N3 and a molecular weight of 577.90 g/mol. Its IUPAC name is N-[(5Z)-4-[(7E)-9-[(1Z,3Z,7Z)-4-but-1-enyl-6-(ethylideneamino)-5-methylnona-1,3,5,7-tetraenyl]-8-ethyl-7-methyl-2H-azonin-5-yl]-3-methylocta-1,3,5-trien-2-yl]butan-1-imine.

Molecular Properties

Compound NameN-[(5Z)-4-[(7E)-9-[(1Z,3Z,7Z)-4-but-1-enyl-6-(ethylideneamino)-5-methylnona-1,3,5,7-tetraenyl]-8-ethyl-7-methyl-2H-azonin-5-yl]-3-methylocta-1,3,5-trien-2-yl]butan-1-imine
PubChem CID123848990
Molecular FormulaC40H55N3
Molecular Weight577.90 g/mol
Exact Mass577.44
IUPAC NameN-[(5Z)-4-[(7E)-9-[(1Z,3Z,7Z)-4-but-1-enyl-6-(ethylideneamino)-5-methylnona-1,3,5,7-tetraenyl]-8-ethyl-7-methyl-2H-azonin-5-yl]-3-methylocta-1,3,5-trien-2-yl]butan-1-imine
SMILESC=C(/N=C/CCC)C(C)=C(/C=C\CC)C1=C/C(C)=C(CC)/C(/C=C\C=C(\C=CCC)C(C)=C(/C=C\C)/N=C/C)=N\CC=C1
InChIInChI=1S/C40H55N3/c1-11-17-23-35(33(9)39(22-14-4)41-16-6)24-20-27-40-37(15-5)31(7)30-36(25-21-29-43-40)38(26-18-12-2)32(8)34(10)42-28-19-13-3/h14,16-18,20-28,30H,10-13,15,19,29H2,1-9H3/b22-14-,23-17?,25-21?,26-18-,27-20-,35-24-,36-30?,37-31+,38-32?,39-33?,41-16+,42-28+,43-40-
InChIKeyMIIBYSZZBKKQGC-GEFUSBGISA-N
XLogP11.71
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.90
LogP ≤ 511.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[(5Z)-4-[(7E)-9-[(1Z,3Z,7Z)-4-but-1-enyl-6-(ethylideneamino)-5-methylnona-1,3,5,7-tetraenyl]-8-ethyl-7-methyl-2H-azonin-5-yl]-3-methylocta-1,3,5-trien-2-yl]butan-1-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-4-[(7E)-9-[(1Z,3Z,7Z)-4-but-1-enyl-6-(ethylideneamino)-5-methylnona-1,3,5,7-tetraenyl]-8-ethyl-7-methyl-2H-azonin-5-yl]-3-methylocta-1,3,5-trien-2-yl]butan-1-imine?
The IUPAC name of N-[(5Z)-4-[(7E)-9-[(1Z,3Z,7Z)-4-but-1-enyl-6-(ethylideneamino)-5-methylnona-1,3,5,7-tetraenyl]-8-ethyl-7-methyl-2H-azonin-5-yl]-3-methylocta-1,3,5-trien-2-yl]butan-1-imine (CID 123848990) is N-[(5Z)-4-[(7E)-9-[(1Z,3Z,7Z)-4-but-1-enyl-6-(ethylideneamino)-5-methylnona-1,3,5,7-tetraenyl]-8-ethyl-7-methyl-2H-azonin-5-yl]-3-methylocta-1,3,5-trien-2-yl]butan-1-imine.
What is the SMILES notation for N-[(5Z)-4-[(7E)-9-[(1Z,3Z,7Z)-4-but-1-enyl-6-(ethylideneamino)-5-methylnona-1,3,5,7-tetraenyl]-8-ethyl-7-methyl-2H-azonin-5-yl]-3-methylocta-1,3,5-trien-2-yl]butan-1-imine?
The canonical SMILES for N-[(5Z)-4-[(7E)-9-[(1Z,3Z,7Z)-4-but-1-enyl-6-(ethylideneamino)-5-methylnona-1,3,5,7-tetraenyl]-8-ethyl-7-methyl-2H-azonin-5-yl]-3-methylocta-1,3,5-trien-2-yl]butan-1-imine is C=C(/N=C/CCC)C(C)=C(/C=C\CC)C1=C/C(C)=C(CC)/C(/C=C\C=C(\C=CCC)C(C)=C(/C=C\C)/N=C/C)=N\CC=C1.
What is the InChIKey of N-[(5Z)-4-[(7E)-9-[(1Z,3Z,7Z)-4-but-1-enyl-6-(ethylideneamino)-5-methylnona-1,3,5,7-tetraenyl]-8-ethyl-7-methyl-2H-azonin-5-yl]-3-methylocta-1,3,5-trien-2-yl]butan-1-imine?
The InChIKey is MIIBYSZZBKKQGC-GEFUSBGISA-N. The full InChI is InChI=1S/C40H55N3/c1-11-17-23-35(33(9)39(22-14-4)41-16-6)24-20-27-40-37(15-5)31(7)30-36(25-21-29-43-40)38(26-18-12-2)32(8)34(10)42-28-19-13-3/h14,16-18,20-28,30H,10-13,15,19,29H2,1-9H3/b22-14-,23-17?,25-21?,26-18-,27-20-,35-24-,36-30?,37-31+,38-32?,39-33?,41-16+,42-28+,43-40-.
What are the key properties of N-[(5Z)-4-[(7E)-9-[(1Z,3Z,7Z)-4-but-1-enyl-6-(ethylideneamino)-5-methylnona-1,3,5,7-tetraenyl]-8-ethyl-7-methyl-2H-azonin-5-yl]-3-methylocta-1,3,5-trien-2-yl]butan-1-imine?
N-[(5Z)-4-[(7E)-9-[(1Z,3Z,7Z)-4-but-1-enyl-6-(ethylideneamino)-5-methylnona-1,3,5,7-tetraenyl]-8-ethyl-7-methyl-2H-azonin-5-yl]-3-methylocta-1,3,5-trien-2-yl]butan-1-imine has a molecular weight of 577.90 g/mol, XLogP of 11.71, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-4-[(7E)-9-[(1Z,3Z,7Z)-4-but-1-enyl-6-(ethylideneamino)-5-methylnona-1,3,5,7-tetraenyl]-8-ethyl-7-methyl-2H-azonin-5-yl]-3-methylocta-1,3,5-trien-2-yl]butan-1-imine is sourced from PubChem (CID 123848990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).