N-[(2Z,4E,8Z)-20-ethenyl-5,9,13,15,17,17,18,21-octamethyl-16-methylidenedocosa-2,4,8,20-tetraen-3-yl]propan-2-imine

C36H61N — CID 142114736

IUPACN-[(2Z,4E,8Z)-20-ethenyl-5,9,13,15,17,17,18,21-octamethyl-16-methylidenedocosa-2,4,8,20-tetraen-3-yl]propan-2-imine
SMILESC=CC(CC(C)C(C)(C)C(=C)C(C)CC(C)CCC/C(C)=C\CC/C(C)=C/C(=C/C)N=C(C)C)=C(C)C
InChIInChI=1S/C36H61N/c1-15-34(26(3)4)25-32(11)36(13,14)33(12)31(10)23-29(8)21-17-19-28(7)20-18-22-30(9)24-35(16-2)37-27(5)6/h15-16,20,24,29,31-32H,1,12,17-19,21-23,25H2,2-11,13-14H3/b28-20-,30-24+,35-16-
InChIKeyXDSNAQJCHZKTPI-NSMOFDEESA-N
MW507.89 g/mol
LogP12.01
Rot. Bonds17

About N-[(2Z,4E,8Z)-20-ethenyl-5,9,13,15,17,17,18,21-octamethyl-16-methylidenedocosa-2,4,8,20-tetraen-3-yl]propan-2-imine

N-[(2Z,4E,8Z)-20-ethenyl-5,9,13,15,17,17,18,21-octamethyl-16-methylidenedocosa-2,4,8,20-tetraen-3-yl]propan-2-imine (PubChem CID 142114736) has the molecular formula C36H61N and a molecular weight of 507.89 g/mol. Its IUPAC name is N-[(2Z,4E,8Z)-20-ethenyl-5,9,13,15,17,17,18,21-octamethyl-16-methylidenedocosa-2,4,8,20-tetraen-3-yl]propan-2-imine.

Molecular Properties

Compound NameN-[(2Z,4E,8Z)-20-ethenyl-5,9,13,15,17,17,18,21-octamethyl-16-methylidenedocosa-2,4,8,20-tetraen-3-yl]propan-2-imine
PubChem CID142114736
Molecular FormulaC36H61N
Molecular Weight507.89 g/mol
Exact Mass507.48
IUPAC NameN-[(2Z,4E,8Z)-20-ethenyl-5,9,13,15,17,17,18,21-octamethyl-16-methylidenedocosa-2,4,8,20-tetraen-3-yl]propan-2-imine
SMILESC=CC(CC(C)C(C)(C)C(=C)C(C)CC(C)CCC/C(C)=C\CC/C(C)=C/C(=C/C)N=C(C)C)=C(C)C
InChIInChI=1S/C36H61N/c1-15-34(26(3)4)25-32(11)36(13,14)33(12)31(10)23-29(8)21-17-19-28(7)20-18-22-30(9)24-35(16-2)37-27(5)6/h15-16,20,24,29,31-32H,1,12,17-19,21-23,25H2,2-11,13-14H3/b28-20-,30-24+,35-16-
InChIKeyXDSNAQJCHZKTPI-NSMOFDEESA-N
XLogP12.01
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.89
LogP ≤ 512.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2Z,4E,8Z)-20-ethenyl-5,9,13,15,17,17,18,21-octamethyl-16-methylidenedocosa-2,4,8,20-tetraen-3-yl]propan-2-imine?
The IUPAC name of N-[(2Z,4E,8Z)-20-ethenyl-5,9,13,15,17,17,18,21-octamethyl-16-methylidenedocosa-2,4,8,20-tetraen-3-yl]propan-2-imine (CID 142114736) is N-[(2Z,4E,8Z)-20-ethenyl-5,9,13,15,17,17,18,21-octamethyl-16-methylidenedocosa-2,4,8,20-tetraen-3-yl]propan-2-imine.
What is the SMILES notation for N-[(2Z,4E,8Z)-20-ethenyl-5,9,13,15,17,17,18,21-octamethyl-16-methylidenedocosa-2,4,8,20-tetraen-3-yl]propan-2-imine?
The canonical SMILES for N-[(2Z,4E,8Z)-20-ethenyl-5,9,13,15,17,17,18,21-octamethyl-16-methylidenedocosa-2,4,8,20-tetraen-3-yl]propan-2-imine is C=CC(CC(C)C(C)(C)C(=C)C(C)CC(C)CCC/C(C)=C\CC/C(C)=C/C(=C/C)N=C(C)C)=C(C)C.
What is the InChIKey of N-[(2Z,4E,8Z)-20-ethenyl-5,9,13,15,17,17,18,21-octamethyl-16-methylidenedocosa-2,4,8,20-tetraen-3-yl]propan-2-imine?
The InChIKey is XDSNAQJCHZKTPI-NSMOFDEESA-N. The full InChI is InChI=1S/C36H61N/c1-15-34(26(3)4)25-32(11)36(13,14)33(12)31(10)23-29(8)21-17-19-28(7)20-18-22-30(9)24-35(16-2)37-27(5)6/h15-16,20,24,29,31-32H,1,12,17-19,21-23,25H2,2-11,13-14H3/b28-20-,30-24+,35-16-.
What are the key properties of N-[(2Z,4E,8Z)-20-ethenyl-5,9,13,15,17,17,18,21-octamethyl-16-methylidenedocosa-2,4,8,20-tetraen-3-yl]propan-2-imine?
N-[(2Z,4E,8Z)-20-ethenyl-5,9,13,15,17,17,18,21-octamethyl-16-methylidenedocosa-2,4,8,20-tetraen-3-yl]propan-2-imine has a molecular weight of 507.89 g/mol, XLogP of 12.01, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z,4E,8Z)-20-ethenyl-5,9,13,15,17,17,18,21-octamethyl-16-methylidenedocosa-2,4,8,20-tetraen-3-yl]propan-2-imine is sourced from PubChem (CID 142114736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).