N-[(3Z)-1-[(3R)-1-[(4Z,7E)-7-ethyl-8,9-difluoro-2-methyldeca-4,7,9-trienyl]-3-propan-2-yl-3,4,5,8-tetrahydro-2H-azocin-5-yl]penta-1,3-dien-2-yl]methanimine

C29H44F2N2 — CID 167266190

IUPACN-[(3Z)-1-[(3R)-1-[(4Z,7E)-7-ethyl-8,9-difluoro-2-methyldeca-4,7,9-trienyl]-3-propan-2-yl-3,4,5,8-tetrahydro-2H-azocin-5-yl]penta-1,3-dien-2-yl]methanimine
SMILESC=NC(=CC1C=CCN(CC(C)C/C=C\C/C(CC)=C(/F)C(=C)F)C[C@@H](C(C)C)C1)/C=C\C
InChIInChI=1S/C29H44F2N2/c1-8-13-28(32-7)19-25-15-12-17-33(21-27(18-25)22(3)4)20-23(5)14-10-11-16-26(9-2)29(31)24(6)30/h8,10-13,15,19,22-23,25,27H,6-7,9,14,16-18,20-21H2,1-5H3/b11-10-,13-8-,15-12?,28-19?,29-26+/t23?,25?,27-/m0/s1
InChIKeyZYYVXZKZFAUUKZ-VSBZYIMYSA-N
MW458.68 g/mol
LogP8.39
Rot. Bonds12

About N-[(3Z)-1-[(3R)-1-[(4Z,7E)-7-ethyl-8,9-difluoro-2-methyldeca-4,7,9-trienyl]-3-propan-2-yl-3,4,5,8-tetrahydro-2H-azocin-5-yl]penta-1,3-dien-2-yl]methanimine

N-[(3Z)-1-[(3R)-1-[(4Z,7E)-7-ethyl-8,9-difluoro-2-methyldeca-4,7,9-trienyl]-3-propan-2-yl-3,4,5,8-tetrahydro-2H-azocin-5-yl]penta-1,3-dien-2-yl]methanimine (PubChem CID 167266190) has the molecular formula C29H44F2N2 and a molecular weight of 458.68 g/mol. Its IUPAC name is N-[(3Z)-1-[(3R)-1-[(4Z,7E)-7-ethyl-8,9-difluoro-2-methyldeca-4,7,9-trienyl]-3-propan-2-yl-3,4,5,8-tetrahydro-2H-azocin-5-yl]penta-1,3-dien-2-yl]methanimine.

Molecular Properties

Compound NameN-[(3Z)-1-[(3R)-1-[(4Z,7E)-7-ethyl-8,9-difluoro-2-methyldeca-4,7,9-trienyl]-3-propan-2-yl-3,4,5,8-tetrahydro-2H-azocin-5-yl]penta-1,3-dien-2-yl]methanimine
PubChem CID167266190
Molecular FormulaC29H44F2N2
Molecular Weight458.68 g/mol
Exact Mass458.35
IUPAC NameN-[(3Z)-1-[(3R)-1-[(4Z,7E)-7-ethyl-8,9-difluoro-2-methyldeca-4,7,9-trienyl]-3-propan-2-yl-3,4,5,8-tetrahydro-2H-azocin-5-yl]penta-1,3-dien-2-yl]methanimine
SMILESC=NC(=CC1C=CCN(CC(C)C/C=C\C/C(CC)=C(/F)C(=C)F)C[C@@H](C(C)C)C1)/C=C\C
InChIInChI=1S/C29H44F2N2/c1-8-13-28(32-7)19-25-15-12-17-33(21-27(18-25)22(3)4)20-23(5)14-10-11-16-26(9-2)29(31)24(6)30/h8,10-13,15,19,22-23,25,27H,6-7,9,14,16-18,20-21H2,1-5H3/b11-10-,13-8-,15-12?,28-19?,29-26+/t23?,25?,27-/m0/s1
InChIKeyZYYVXZKZFAUUKZ-VSBZYIMYSA-N
XLogP8.39
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.68
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(3Z)-1-[(3R)-1-[(4Z,7E)-7-ethyl-8,9-difluoro-2-methyldeca-4,7,9-trienyl]-3-propan-2-yl-3,4,5,8-tetrahydro-2H-azocin-5-yl]penta-1,3-dien-2-yl]methanimine?
The IUPAC name of N-[(3Z)-1-[(3R)-1-[(4Z,7E)-7-ethyl-8,9-difluoro-2-methyldeca-4,7,9-trienyl]-3-propan-2-yl-3,4,5,8-tetrahydro-2H-azocin-5-yl]penta-1,3-dien-2-yl]methanimine (CID 167266190) is N-[(3Z)-1-[(3R)-1-[(4Z,7E)-7-ethyl-8,9-difluoro-2-methyldeca-4,7,9-trienyl]-3-propan-2-yl-3,4,5,8-tetrahydro-2H-azocin-5-yl]penta-1,3-dien-2-yl]methanimine.
What is the SMILES notation for N-[(3Z)-1-[(3R)-1-[(4Z,7E)-7-ethyl-8,9-difluoro-2-methyldeca-4,7,9-trienyl]-3-propan-2-yl-3,4,5,8-tetrahydro-2H-azocin-5-yl]penta-1,3-dien-2-yl]methanimine?
The canonical SMILES for N-[(3Z)-1-[(3R)-1-[(4Z,7E)-7-ethyl-8,9-difluoro-2-methyldeca-4,7,9-trienyl]-3-propan-2-yl-3,4,5,8-tetrahydro-2H-azocin-5-yl]penta-1,3-dien-2-yl]methanimine is C=NC(=CC1C=CCN(CC(C)C/C=C\C/C(CC)=C(/F)C(=C)F)C[C@@H](C(C)C)C1)/C=C\C.
What is the InChIKey of N-[(3Z)-1-[(3R)-1-[(4Z,7E)-7-ethyl-8,9-difluoro-2-methyldeca-4,7,9-trienyl]-3-propan-2-yl-3,4,5,8-tetrahydro-2H-azocin-5-yl]penta-1,3-dien-2-yl]methanimine?
The InChIKey is ZYYVXZKZFAUUKZ-VSBZYIMYSA-N. The full InChI is InChI=1S/C29H44F2N2/c1-8-13-28(32-7)19-25-15-12-17-33(21-27(18-25)22(3)4)20-23(5)14-10-11-16-26(9-2)29(31)24(6)30/h8,10-13,15,19,22-23,25,27H,6-7,9,14,16-18,20-21H2,1-5H3/b11-10-,13-8-,15-12?,28-19?,29-26+/t23?,25?,27-/m0/s1.
What are the key properties of N-[(3Z)-1-[(3R)-1-[(4Z,7E)-7-ethyl-8,9-difluoro-2-methyldeca-4,7,9-trienyl]-3-propan-2-yl-3,4,5,8-tetrahydro-2H-azocin-5-yl]penta-1,3-dien-2-yl]methanimine?
N-[(3Z)-1-[(3R)-1-[(4Z,7E)-7-ethyl-8,9-difluoro-2-methyldeca-4,7,9-trienyl]-3-propan-2-yl-3,4,5,8-tetrahydro-2H-azocin-5-yl]penta-1,3-dien-2-yl]methanimine has a molecular weight of 458.68 g/mol, XLogP of 8.39, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-1-[(3R)-1-[(4Z,7E)-7-ethyl-8,9-difluoro-2-methyldeca-4,7,9-trienyl]-3-propan-2-yl-3,4,5,8-tetrahydro-2H-azocin-5-yl]penta-1,3-dien-2-yl]methanimine is sourced from PubChem (CID 167266190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).