1-cyclohexa-1,3-dien-1-yl-2-[4-(9,15-dimethyl-11,13-dioctyltricosan-9-yl)cyclohexa-1,3-dien-1-yl]hydrazine

C53H98N2 — CID 122591341

IUPAC1-cyclohexa-1,3-dien-1-yl-2-[4-(9,15-dimethyl-11,13-dioctyltricosan-9-yl)cyclohexa-1,3-dien-1-yl]hydrazine
SMILESCCCCCCCCC(C)CC(CCCCCCCC)CC(CCCCCCCC)CC(C)(CCCCCCCC)C1=CC=C(NNC2=CC=CCC2)CC1
InChIInChI=1S/C53H98N2/c1-7-11-15-19-23-28-34-47(5)44-48(35-29-24-20-16-12-8-2)45-49(36-30-25-21-17-13-9-3)46-53(6,43-33-26-22-18-14-10-4)50-39-41-52(42-40-50)55-54-51-37-31-27-32-38-51/h27,31,37,39,41,47-49,54-55H,7-26,28-30,32-36,38,40,42-46H2,1-6H3
InChIKeyPGUOGUGCLQUJIX-UHFFFAOYSA-N
MW763.38 g/mol
LogP17.97
Rot. Bonds38

About 1-cyclohexa-1,3-dien-1-yl-2-[4-(9,15-dimethyl-11,13-dioctyltricosan-9-yl)cyclohexa-1,3-dien-1-yl]hydrazine

1-cyclohexa-1,3-dien-1-yl-2-[4-(9,15-dimethyl-11,13-dioctyltricosan-9-yl)cyclohexa-1,3-dien-1-yl]hydrazine (PubChem CID 122591341) has the molecular formula C53H98N2 and a molecular weight of 763.38 g/mol. Its IUPAC name is 1-cyclohexa-1,3-dien-1-yl-2-[4-(9,15-dimethyl-11,13-dioctyltricosan-9-yl)cyclohexa-1,3-dien-1-yl]hydrazine.

Molecular Properties

Compound Name1-cyclohexa-1,3-dien-1-yl-2-[4-(9,15-dimethyl-11,13-dioctyltricosan-9-yl)cyclohexa-1,3-dien-1-yl]hydrazine
PubChem CID122591341
Molecular FormulaC53H98N2
Molecular Weight763.38 g/mol
Exact Mass762.77
IUPAC Name1-cyclohexa-1,3-dien-1-yl-2-[4-(9,15-dimethyl-11,13-dioctyltricosan-9-yl)cyclohexa-1,3-dien-1-yl]hydrazine
SMILESCCCCCCCCC(C)CC(CCCCCCCC)CC(CCCCCCCC)CC(C)(CCCCCCCC)C1=CC=C(NNC2=CC=CCC2)CC1
InChIInChI=1S/C53H98N2/c1-7-11-15-19-23-28-34-47(5)44-48(35-29-24-20-16-12-8-2)45-49(36-30-25-21-17-13-9-3)46-53(6,43-33-26-22-18-14-10-4)50-39-41-52(42-40-50)55-54-51-37-31-27-32-38-51/h27,31,37,39,41,47-49,54-55H,7-26,28-30,32-36,38,40,42-46H2,1-6H3
InChIKeyPGUOGUGCLQUJIX-UHFFFAOYSA-N
XLogP17.97
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds38
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.38
LogP ≤ 517.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 1-cyclohexa-1,3-dien-1-yl-2-[4-(9,15-dimethyl-11,13-dioctyltricosan-9-yl)cyclohexa-1,3-dien-1-yl]hydrazine?
The IUPAC name of 1-cyclohexa-1,3-dien-1-yl-2-[4-(9,15-dimethyl-11,13-dioctyltricosan-9-yl)cyclohexa-1,3-dien-1-yl]hydrazine (CID 122591341) is 1-cyclohexa-1,3-dien-1-yl-2-[4-(9,15-dimethyl-11,13-dioctyltricosan-9-yl)cyclohexa-1,3-dien-1-yl]hydrazine.
What is the SMILES notation for 1-cyclohexa-1,3-dien-1-yl-2-[4-(9,15-dimethyl-11,13-dioctyltricosan-9-yl)cyclohexa-1,3-dien-1-yl]hydrazine?
The canonical SMILES for 1-cyclohexa-1,3-dien-1-yl-2-[4-(9,15-dimethyl-11,13-dioctyltricosan-9-yl)cyclohexa-1,3-dien-1-yl]hydrazine is CCCCCCCCC(C)CC(CCCCCCCC)CC(CCCCCCCC)CC(C)(CCCCCCCC)C1=CC=C(NNC2=CC=CCC2)CC1.
What is the InChIKey of 1-cyclohexa-1,3-dien-1-yl-2-[4-(9,15-dimethyl-11,13-dioctyltricosan-9-yl)cyclohexa-1,3-dien-1-yl]hydrazine?
The InChIKey is PGUOGUGCLQUJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H98N2/c1-7-11-15-19-23-28-34-47(5)44-48(35-29-24-20-16-12-8-2)45-49(36-30-25-21-17-13-9-3)46-53(6,43-33-26-22-18-14-10-4)50-39-41-52(42-40-50)55-54-51-37-31-27-32-38-51/h27,31,37,39,41,47-49,54-55H,7-26,28-30,32-36,38,40,42-46H2,1-6H3.
What are the key properties of 1-cyclohexa-1,3-dien-1-yl-2-[4-(9,15-dimethyl-11,13-dioctyltricosan-9-yl)cyclohexa-1,3-dien-1-yl]hydrazine?
1-cyclohexa-1,3-dien-1-yl-2-[4-(9,15-dimethyl-11,13-dioctyltricosan-9-yl)cyclohexa-1,3-dien-1-yl]hydrazine has a molecular weight of 763.38 g/mol, XLogP of 17.97, 38 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,3-dien-1-yl-2-[4-(9,15-dimethyl-11,13-dioctyltricosan-9-yl)cyclohexa-1,3-dien-1-yl]hydrazine is sourced from PubChem (CID 122591341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).