(E)-3-benzylimino-1-(8-hydroxy-8-phenyl-22-aza-8-phosphoniapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,6,9,11,13,16,18,20-nonaen-22-yl)-3-phenylprop-1-en-1-amine

C42H35N3OP+ — CID 134395990

IUPAC(E)-3-benzylimino-1-(8-hydroxy-8-phenyl-22-aza-8-phosphoniapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,6,9,11,13,16,18,20-nonaen-22-yl)-3-phenylprop-1-en-1-amine
SMILESN/C(=C\C(=N\Cc1ccccc1)c1ccccc1)n1c2c(c3ccccc31)-c1ccccc1[P+](O)(c1ccccc1)C1=CCCC=C12
InChIInChI=1S/C42H35N3OP/c43-40(28-36(31-18-6-2-7-19-31)44-29-30-16-4-1-5-17-30)45-37-25-13-10-22-33(37)41-34-23-11-14-26-38(34)47(46,32-20-8-3-9-21-32)39-27-15-12-24-35(39)42(41)45/h1-11,13-14,16-28,46H,12,15,29,43H2/q+1/b40-28+,44-36-
InChIKeySWQUTIFCMAEYQI-MGCSWEQVSA-N
MW628.74 g/mol
LogP8.71
Rot. Bonds6

About (E)-3-benzylimino-1-(8-hydroxy-8-phenyl-22-aza-8-phosphoniapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,6,9,11,13,16,18,20-nonaen-22-yl)-3-phenylprop-1-en-1-amine

(E)-3-benzylimino-1-(8-hydroxy-8-phenyl-22-aza-8-phosphoniapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,6,9,11,13,16,18,20-nonaen-22-yl)-3-phenylprop-1-en-1-amine (PubChem CID 134395990) has the molecular formula C42H35N3OP+ and a molecular weight of 628.74 g/mol. Its IUPAC name is (E)-3-benzylimino-1-(8-hydroxy-8-phenyl-22-aza-8-phosphoniapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,6,9,11,13,16,18,20-nonaen-22-yl)-3-phenylprop-1-en-1-amine.

Molecular Properties

Compound Name(E)-3-benzylimino-1-(8-hydroxy-8-phenyl-22-aza-8-phosphoniapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,6,9,11,13,16,18,20-nonaen-22-yl)-3-phenylprop-1-en-1-amine
PubChem CID134395990
Molecular FormulaC42H35N3OP+
Molecular Weight628.74 g/mol
Exact Mass628.25
IUPAC Name(E)-3-benzylimino-1-(8-hydroxy-8-phenyl-22-aza-8-phosphoniapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,6,9,11,13,16,18,20-nonaen-22-yl)-3-phenylprop-1-en-1-amine
SMILESN/C(=C\C(=N\Cc1ccccc1)c1ccccc1)n1c2c(c3ccccc31)-c1ccccc1[P+](O)(c1ccccc1)C1=CCCC=C12
InChIInChI=1S/C42H35N3OP/c43-40(28-36(31-18-6-2-7-19-31)44-29-30-16-4-1-5-17-30)45-37-25-13-10-22-33(37)41-34-23-11-14-26-38(34)47(46,32-20-8-3-9-21-32)39-27-15-12-24-35(39)42(41)45/h1-11,13-14,16-28,46H,12,15,29,43H2/q+1/b40-28+,44-36-
InChIKeySWQUTIFCMAEYQI-MGCSWEQVSA-N
XLogP8.71
TPSA63.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.74
LogP ≤ 58.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-benzylimino-1-(8-hydroxy-8-phenyl-22-aza-8-phosphoniapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,6,9,11,13,16,18,20-nonaen-22-yl)-3-phenylprop-1-en-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-benzylimino-1-(8-hydroxy-8-phenyl-22-aza-8-phosphoniapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,6,9,11,13,16,18,20-nonaen-22-yl)-3-phenylprop-1-en-1-amine?
The IUPAC name of (E)-3-benzylimino-1-(8-hydroxy-8-phenyl-22-aza-8-phosphoniapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,6,9,11,13,16,18,20-nonaen-22-yl)-3-phenylprop-1-en-1-amine (CID 134395990) is (E)-3-benzylimino-1-(8-hydroxy-8-phenyl-22-aza-8-phosphoniapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,6,9,11,13,16,18,20-nonaen-22-yl)-3-phenylprop-1-en-1-amine.
What is the SMILES notation for (E)-3-benzylimino-1-(8-hydroxy-8-phenyl-22-aza-8-phosphoniapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,6,9,11,13,16,18,20-nonaen-22-yl)-3-phenylprop-1-en-1-amine?
The canonical SMILES for (E)-3-benzylimino-1-(8-hydroxy-8-phenyl-22-aza-8-phosphoniapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,6,9,11,13,16,18,20-nonaen-22-yl)-3-phenylprop-1-en-1-amine is N/C(=C\C(=N\Cc1ccccc1)c1ccccc1)n1c2c(c3ccccc31)-c1ccccc1[P+](O)(c1ccccc1)C1=CCCC=C12.
What is the InChIKey of (E)-3-benzylimino-1-(8-hydroxy-8-phenyl-22-aza-8-phosphoniapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,6,9,11,13,16,18,20-nonaen-22-yl)-3-phenylprop-1-en-1-amine?
The InChIKey is SWQUTIFCMAEYQI-MGCSWEQVSA-N. The full InChI is InChI=1S/C42H35N3OP/c43-40(28-36(31-18-6-2-7-19-31)44-29-30-16-4-1-5-17-30)45-37-25-13-10-22-33(37)41-34-23-11-14-26-38(34)47(46,32-20-8-3-9-21-32)39-27-15-12-24-35(39)42(41)45/h1-11,13-14,16-28,46H,12,15,29,43H2/q+1/b40-28+,44-36-.
What are the key properties of (E)-3-benzylimino-1-(8-hydroxy-8-phenyl-22-aza-8-phosphoniapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,6,9,11,13,16,18,20-nonaen-22-yl)-3-phenylprop-1-en-1-amine?
(E)-3-benzylimino-1-(8-hydroxy-8-phenyl-22-aza-8-phosphoniapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,6,9,11,13,16,18,20-nonaen-22-yl)-3-phenylprop-1-en-1-amine has a molecular weight of 628.74 g/mol, XLogP of 8.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-benzylimino-1-(8-hydroxy-8-phenyl-22-aza-8-phosphoniapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,6,9,11,13,16,18,20-nonaen-22-yl)-3-phenylprop-1-en-1-amine is sourced from PubChem (CID 134395990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).