dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-nitrophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium

C35H48N3O2+ — CID 135133875

IUPACdibutyl-[4-[[4-(dibutylamino)phenyl]-(2-nitrophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium
SMILESCCCCN(CCCC)c1ccc(C(=C2C=CC(=[N+](CCCC)CCCC)C=C2)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C35H48N3O2/c1-5-9-25-36(26-10-6-2)31-21-17-29(18-22-31)35(33-15-13-14-16-34(33)38(39)40)30-19-23-32(24-20-30)37(27-11-7-3)28-12-8-4/h13-24H,5-12,25-28H2,1-4H3/q+1
InChIKeyIFUGPRLLWTZLFG-UHFFFAOYSA-N
MW542.79 g/mol
LogP8.98
Rot. Bonds16

About dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-nitrophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium

dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-nitrophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium (PubChem CID 135133875) has the molecular formula C35H48N3O2+ and a molecular weight of 542.79 g/mol. Its IUPAC name is dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-nitrophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium.

Molecular Properties

Compound Namedibutyl-[4-[[4-(dibutylamino)phenyl]-(2-nitrophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium
PubChem CID135133875
Molecular FormulaC35H48N3O2+
Molecular Weight542.79 g/mol
Exact Mass542.37
IUPAC Namedibutyl-[4-[[4-(dibutylamino)phenyl]-(2-nitrophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium
SMILESCCCCN(CCCC)c1ccc(C(=C2C=CC(=[N+](CCCC)CCCC)C=C2)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C35H48N3O2/c1-5-9-25-36(26-10-6-2)31-21-17-29(18-22-31)35(33-15-13-14-16-34(33)38(39)40)30-19-23-32(24-20-30)37(27-11-7-3)28-12-8-4/h13-24H,5-12,25-28H2,1-4H3/q+1
InChIKeyIFUGPRLLWTZLFG-UHFFFAOYSA-N
XLogP8.98
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.79
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-nitrophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium?
The IUPAC name of dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-nitrophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium (CID 135133875) is dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-nitrophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium.
What is the SMILES notation for dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-nitrophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium?
The canonical SMILES for dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-nitrophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium is CCCCN(CCCC)c1ccc(C(=C2C=CC(=[N+](CCCC)CCCC)C=C2)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-nitrophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium?
The InChIKey is IFUGPRLLWTZLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N3O2/c1-5-9-25-36(26-10-6-2)31-21-17-29(18-22-31)35(33-15-13-14-16-34(33)38(39)40)30-19-23-32(24-20-30)37(27-11-7-3)28-12-8-4/h13-24H,5-12,25-28H2,1-4H3/q+1.
What are the key properties of dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-nitrophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium?
dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-nitrophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium has a molecular weight of 542.79 g/mol, XLogP of 8.98, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-nitrophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium is sourced from PubChem (CID 135133875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).