[4-[4-(dimethylamino)phenyl]cyclohexa-2,5-dien-1-ylidene]-ethyl-[3-(furan-2-yl)prop-2-enyl]azanium

C23H27N2O+ — CID 91471711

IUPAC[4-[4-(dimethylamino)phenyl]cyclohexa-2,5-dien-1-ylidene]-ethyl-[3-(furan-2-yl)prop-2-enyl]azanium
SMILESCC[N+](CC=Cc1ccco1)=C1C=CC(c2ccc(N(C)C)cc2)C=C1
InChIInChI=1S/C23H27N2O/c1-4-25(17-5-7-23-8-6-18-26-23)22-15-11-20(12-16-22)19-9-13-21(14-10-19)24(2)3/h5-16,18,20H,4,17H2,1-3H3/q+1/b7-5?,25-22-
InChIKeyMPBLZNWTNQCLHQ-MLDOLBSMSA-N
MW347.48 g/mol
LogP4.74
Rot. Bonds6

About [4-[4-(dimethylamino)phenyl]cyclohexa-2,5-dien-1-ylidene]-ethyl-[3-(furan-2-yl)prop-2-enyl]azanium

[4-[4-(dimethylamino)phenyl]cyclohexa-2,5-dien-1-ylidene]-ethyl-[3-(furan-2-yl)prop-2-enyl]azanium (PubChem CID 91471711) has the molecular formula C23H27N2O+ and a molecular weight of 347.48 g/mol. Its IUPAC name is [4-[4-(dimethylamino)phenyl]cyclohexa-2,5-dien-1-ylidene]-ethyl-[3-(furan-2-yl)prop-2-enyl]azanium.

Molecular Properties

Compound Name[4-[4-(dimethylamino)phenyl]cyclohexa-2,5-dien-1-ylidene]-ethyl-[3-(furan-2-yl)prop-2-enyl]azanium
PubChem CID91471711
Molecular FormulaC23H27N2O+
Molecular Weight347.48 g/mol
Exact Mass347.21
IUPAC Name[4-[4-(dimethylamino)phenyl]cyclohexa-2,5-dien-1-ylidene]-ethyl-[3-(furan-2-yl)prop-2-enyl]azanium
SMILESCC[N+](CC=Cc1ccco1)=C1C=CC(c2ccc(N(C)C)cc2)C=C1
InChIInChI=1S/C23H27N2O/c1-4-25(17-5-7-23-8-6-18-26-23)22-15-11-20(12-16-22)19-9-13-21(14-10-19)24(2)3/h5-16,18,20H,4,17H2,1-3H3/q+1/b7-5?,25-22-
InChIKeyMPBLZNWTNQCLHQ-MLDOLBSMSA-N
XLogP4.74
TPSA19.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-4-(furan-2-yl)but-3-en-2-yl]-N,N-dimethylaniline
CID 132554295
2-tridec-1-enylfuran
CID 76580057
3-(furan-2-yl)-N-methylprop-2-en-1-amine
CID 79347007
butane;(E)-3-(furan-2-yl)-N-methylprop-2-en-1-amine
CID 142079105
2-(3-chloroprop-1-enyl)furan
CID 54215427
2-[(1E,3Z)-hexa-1,3-dienyl]furan
CID 102244674
2-nona-1,3,5,7-tetraenylfuran
CID 173428871
N-[(E)-3-(furan-2-yl)prop-2-enyl]hexan-1-amine
CID 115865879
2-(2-ethoxyethenyl)furan
CID 173252893
N-[3-(furan-2-yl)prop-2-enyl]-2-methylpropan-2-amine
CID 79348296
N-[(E)-3-(furan-2-yl)prop-2-enyl]-4-methylcyclohexan-1-amine
CID 103868550
2-[4-(dimethylamino)phenyl]ethyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]carbamate
CID 45109657

Frequently Asked Questions

What is the IUPAC name of [4-[4-(dimethylamino)phenyl]cyclohexa-2,5-dien-1-ylidene]-ethyl-[3-(furan-2-yl)prop-2-enyl]azanium?
The IUPAC name of [4-[4-(dimethylamino)phenyl]cyclohexa-2,5-dien-1-ylidene]-ethyl-[3-(furan-2-yl)prop-2-enyl]azanium (CID 91471711) is [4-[4-(dimethylamino)phenyl]cyclohexa-2,5-dien-1-ylidene]-ethyl-[3-(furan-2-yl)prop-2-enyl]azanium.
What is the SMILES notation for [4-[4-(dimethylamino)phenyl]cyclohexa-2,5-dien-1-ylidene]-ethyl-[3-(furan-2-yl)prop-2-enyl]azanium?
The canonical SMILES for [4-[4-(dimethylamino)phenyl]cyclohexa-2,5-dien-1-ylidene]-ethyl-[3-(furan-2-yl)prop-2-enyl]azanium is CC[N+](CC=Cc1ccco1)=C1C=CC(c2ccc(N(C)C)cc2)C=C1.
What is the InChIKey of [4-[4-(dimethylamino)phenyl]cyclohexa-2,5-dien-1-ylidene]-ethyl-[3-(furan-2-yl)prop-2-enyl]azanium?
The InChIKey is MPBLZNWTNQCLHQ-MLDOLBSMSA-N. The full InChI is InChI=1S/C23H27N2O/c1-4-25(17-5-7-23-8-6-18-26-23)22-15-11-20(12-16-22)19-9-13-21(14-10-19)24(2)3/h5-16,18,20H,4,17H2,1-3H3/q+1/b7-5?,25-22-.
What are the key properties of [4-[4-(dimethylamino)phenyl]cyclohexa-2,5-dien-1-ylidene]-ethyl-[3-(furan-2-yl)prop-2-enyl]azanium?
[4-[4-(dimethylamino)phenyl]cyclohexa-2,5-dien-1-ylidene]-ethyl-[3-(furan-2-yl)prop-2-enyl]azanium has a molecular weight of 347.48 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(dimethylamino)phenyl]cyclohexa-2,5-dien-1-ylidene]-ethyl-[3-(furan-2-yl)prop-2-enyl]azanium is sourced from PubChem (CID 91471711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).