(2Z)-N-[(3R)-3-cyclohexa-1,5-dien-1-yl-3-cyclohex-2-en-1-ylbut-1-en-2-yl]-2-hydrazinylidenecycloheptan-1-imine

C23H33N3 — CID 88952314

IUPAC(2Z)-N-[(3R)-3-cyclohexa-1,5-dien-1-yl-3-cyclohex-2-en-1-ylbut-1-en-2-yl]-2-hydrazinylidenecycloheptan-1-imine
SMILESC=C(/N=C1\CCCCC\C1=N\N)[C@@](C)(C1=CCCC=C1)C1C=CCCC1
InChIInChI=1S/C23H33N3/c1-18(25-21-16-10-5-11-17-22(21)26-24)23(2,19-12-6-3-7-13-19)20-14-8-4-9-15-20/h6,8,12-14,20H,1,3-5,7,9-11,15-17,24H2,2H3/b25-21+,26-22-/t20?,23-/m0/s1
InChIKeyYMUDSMZTRNSGTI-SLFFKVRUSA-N
MW351.54 g/mol
LogP5.86
Rot. Bonds4

About (2Z)-N-[(3R)-3-cyclohexa-1,5-dien-1-yl-3-cyclohex-2-en-1-ylbut-1-en-2-yl]-2-hydrazinylidenecycloheptan-1-imine

(2Z)-N-[(3R)-3-cyclohexa-1,5-dien-1-yl-3-cyclohex-2-en-1-ylbut-1-en-2-yl]-2-hydrazinylidenecycloheptan-1-imine (PubChem CID 88952314) has the molecular formula C23H33N3 and a molecular weight of 351.54 g/mol. Its IUPAC name is (2Z)-N-[(3R)-3-cyclohexa-1,5-dien-1-yl-3-cyclohex-2-en-1-ylbut-1-en-2-yl]-2-hydrazinylidenecycloheptan-1-imine.

Molecular Properties

Compound Name(2Z)-N-[(3R)-3-cyclohexa-1,5-dien-1-yl-3-cyclohex-2-en-1-ylbut-1-en-2-yl]-2-hydrazinylidenecycloheptan-1-imine
PubChem CID88952314
Molecular FormulaC23H33N3
Molecular Weight351.54 g/mol
Exact Mass351.27
IUPAC Name(2Z)-N-[(3R)-3-cyclohexa-1,5-dien-1-yl-3-cyclohex-2-en-1-ylbut-1-en-2-yl]-2-hydrazinylidenecycloheptan-1-imine
SMILESC=C(/N=C1\CCCCC\C1=N\N)[C@@](C)(C1=CCCC=C1)C1C=CCCC1
InChIInChI=1S/C23H33N3/c1-18(25-21-16-10-5-11-17-22(21)26-24)23(2,19-12-6-3-7-13-19)20-14-8-4-9-15-20/h6,8,12-14,20H,1,3-5,7,9-11,15-17,24H2,2H3/b25-21+,26-22-/t20?,23-/m0/s1
InChIKeyYMUDSMZTRNSGTI-SLFFKVRUSA-N
XLogP5.86
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.54
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-N-[(3R)-3-cyclohexa-1,5-dien-1-yl-3-cyclohex-2-en-1-ylbut-1-en-2-yl]-2-hydrazinylidenecycloheptan-1-imine?
The IUPAC name of (2Z)-N-[(3R)-3-cyclohexa-1,5-dien-1-yl-3-cyclohex-2-en-1-ylbut-1-en-2-yl]-2-hydrazinylidenecycloheptan-1-imine (CID 88952314) is (2Z)-N-[(3R)-3-cyclohexa-1,5-dien-1-yl-3-cyclohex-2-en-1-ylbut-1-en-2-yl]-2-hydrazinylidenecycloheptan-1-imine.
What is the SMILES notation for (2Z)-N-[(3R)-3-cyclohexa-1,5-dien-1-yl-3-cyclohex-2-en-1-ylbut-1-en-2-yl]-2-hydrazinylidenecycloheptan-1-imine?
The canonical SMILES for (2Z)-N-[(3R)-3-cyclohexa-1,5-dien-1-yl-3-cyclohex-2-en-1-ylbut-1-en-2-yl]-2-hydrazinylidenecycloheptan-1-imine is C=C(/N=C1\CCCCC\C1=N\N)[C@@](C)(C1=CCCC=C1)C1C=CCCC1.
What is the InChIKey of (2Z)-N-[(3R)-3-cyclohexa-1,5-dien-1-yl-3-cyclohex-2-en-1-ylbut-1-en-2-yl]-2-hydrazinylidenecycloheptan-1-imine?
The InChIKey is YMUDSMZTRNSGTI-SLFFKVRUSA-N. The full InChI is InChI=1S/C23H33N3/c1-18(25-21-16-10-5-11-17-22(21)26-24)23(2,19-12-6-3-7-13-19)20-14-8-4-9-15-20/h6,8,12-14,20H,1,3-5,7,9-11,15-17,24H2,2H3/b25-21+,26-22-/t20?,23-/m0/s1.
What are the key properties of (2Z)-N-[(3R)-3-cyclohexa-1,5-dien-1-yl-3-cyclohex-2-en-1-ylbut-1-en-2-yl]-2-hydrazinylidenecycloheptan-1-imine?
(2Z)-N-[(3R)-3-cyclohexa-1,5-dien-1-yl-3-cyclohex-2-en-1-ylbut-1-en-2-yl]-2-hydrazinylidenecycloheptan-1-imine has a molecular weight of 351.54 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-[(3R)-3-cyclohexa-1,5-dien-1-yl-3-cyclohex-2-en-1-ylbut-1-en-2-yl]-2-hydrazinylidenecycloheptan-1-imine is sourced from PubChem (CID 88952314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).