N-[3-ethenyl-2-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]-1-[6-(N-pentan-2-yl-C-phenylcarbonimidoyl)-2-pyridinyl]-1-phenylmethanimine

C35H39N3 — CID 143043846

IUPACN-[3-ethenyl-2-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]-1-[6-(N-pentan-2-yl-C-phenylcarbonimidoyl)-2-pyridinyl]-1-phenylmethanimine
SMILESC=CC1=C(/C=C\C)C(/N=C(\c2ccccc2)c2cccc(/C(=N/C(C)CCC)c3ccccc3)n2)CCC1
InChIInChI=1S/C35H39N3/c1-5-16-26(4)36-34(28-18-10-8-11-19-28)32-24-15-25-33(37-32)35(29-20-12-9-13-21-29)38-31-23-14-22-27(7-3)30(31)17-6-2/h6-13,15,17-21,24-26,31H,3,5,14,16,22-23H2,1-2,4H3/b17-6-,36-34+,38-35+
InChIKeyCUBWSQZSXIXQDS-GEDAKGHKSA-N
MW501.72 g/mol
LogP8.56
Rot. Bonds10

About N-[3-ethenyl-2-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]-1-[6-(N-pentan-2-yl-C-phenylcarbonimidoyl)-2-pyridinyl]-1-phenylmethanimine

N-[3-ethenyl-2-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]-1-[6-(N-pentan-2-yl-C-phenylcarbonimidoyl)-2-pyridinyl]-1-phenylmethanimine (PubChem CID 143043846) has the molecular formula C35H39N3 and a molecular weight of 501.72 g/mol. Its IUPAC name is N-[3-ethenyl-2-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]-1-[6-(N-pentan-2-yl-C-phenylcarbonimidoyl)-2-pyridinyl]-1-phenylmethanimine.

Molecular Properties

Compound NameN-[3-ethenyl-2-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]-1-[6-(N-pentan-2-yl-C-phenylcarbonimidoyl)-2-pyridinyl]-1-phenylmethanimine
PubChem CID143043846
Molecular FormulaC35H39N3
Molecular Weight501.72 g/mol
Exact Mass501.31
IUPAC NameN-[3-ethenyl-2-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]-1-[6-(N-pentan-2-yl-C-phenylcarbonimidoyl)-2-pyridinyl]-1-phenylmethanimine
SMILESC=CC1=C(/C=C\C)C(/N=C(\c2ccccc2)c2cccc(/C(=N/C(C)CCC)c3ccccc3)n2)CCC1
InChIInChI=1S/C35H39N3/c1-5-16-26(4)36-34(28-18-10-8-11-19-28)32-24-15-25-33(37-32)35(29-20-12-9-13-21-29)38-31-23-14-22-27(7-3)30(31)17-6-2/h6-13,15,17-21,24-26,31H,3,5,14,16,22-23H2,1-2,4H3/b17-6-,36-34+,38-35+
InChIKeyCUBWSQZSXIXQDS-GEDAKGHKSA-N
XLogP8.56
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.72
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-ethenyl-2-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]-1-[6-(N-pentan-2-yl-C-phenylcarbonimidoyl)-2-pyridinyl]-1-phenylmethanimine?
The IUPAC name of N-[3-ethenyl-2-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]-1-[6-(N-pentan-2-yl-C-phenylcarbonimidoyl)-2-pyridinyl]-1-phenylmethanimine (CID 143043846) is N-[3-ethenyl-2-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]-1-[6-(N-pentan-2-yl-C-phenylcarbonimidoyl)-2-pyridinyl]-1-phenylmethanimine.
What is the SMILES notation for N-[3-ethenyl-2-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]-1-[6-(N-pentan-2-yl-C-phenylcarbonimidoyl)-2-pyridinyl]-1-phenylmethanimine?
The canonical SMILES for N-[3-ethenyl-2-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]-1-[6-(N-pentan-2-yl-C-phenylcarbonimidoyl)-2-pyridinyl]-1-phenylmethanimine is C=CC1=C(/C=C\C)C(/N=C(\c2ccccc2)c2cccc(/C(=N/C(C)CCC)c3ccccc3)n2)CCC1.
What is the InChIKey of N-[3-ethenyl-2-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]-1-[6-(N-pentan-2-yl-C-phenylcarbonimidoyl)-2-pyridinyl]-1-phenylmethanimine?
The InChIKey is CUBWSQZSXIXQDS-GEDAKGHKSA-N. The full InChI is InChI=1S/C35H39N3/c1-5-16-26(4)36-34(28-18-10-8-11-19-28)32-24-15-25-33(37-32)35(29-20-12-9-13-21-29)38-31-23-14-22-27(7-3)30(31)17-6-2/h6-13,15,17-21,24-26,31H,3,5,14,16,22-23H2,1-2,4H3/b17-6-,36-34+,38-35+.
What are the key properties of N-[3-ethenyl-2-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]-1-[6-(N-pentan-2-yl-C-phenylcarbonimidoyl)-2-pyridinyl]-1-phenylmethanimine?
N-[3-ethenyl-2-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]-1-[6-(N-pentan-2-yl-C-phenylcarbonimidoyl)-2-pyridinyl]-1-phenylmethanimine has a molecular weight of 501.72 g/mol, XLogP of 8.56, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-ethenyl-2-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]-1-[6-(N-pentan-2-yl-C-phenylcarbonimidoyl)-2-pyridinyl]-1-phenylmethanimine is sourced from PubChem (CID 143043846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).