[4-[1,5-bis[4-(diethylamino)phenyl]-5-[4-[ethyl(propyl)amino]phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-propylazanium

C47H63N4+ — CID 89097995

IUPAC[4-[1,5-bis[4-(diethylamino)phenyl]-5-[4-[ethyl(propyl)amino]phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-propylazanium
SMILESCCCN(CC)c1ccc(C(=CC=CC(=C2C=CC(=[N+](CC)CCC)C=C2)c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)cc1
InChIInChI=1S/C47H63N4/c1-9-36-50(15-7)44-32-24-40(25-33-44)46(38-20-28-42(29-21-38)48(11-3)12-4)18-17-19-47(39-22-30-43(31-23-39)49(13-5)14-6)41-26-34-45(35-27-41)51(16-8)37-10-2/h17-35H,9-16,36-37H2,1-8H3/q+1
InChIKeyZSVOWZJMTYQIMG-UHFFFAOYSA-N
MW684.05 g/mol
LogP11.07
Rot. Bonds18

About [4-[1,5-bis[4-(diethylamino)phenyl]-5-[4-[ethyl(propyl)amino]phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-propylazanium

[4-[1,5-bis[4-(diethylamino)phenyl]-5-[4-[ethyl(propyl)amino]phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-propylazanium (PubChem CID 89097995) has the molecular formula C47H63N4+ and a molecular weight of 684.05 g/mol. Its IUPAC name is [4-[1,5-bis[4-(diethylamino)phenyl]-5-[4-[ethyl(propyl)amino]phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-propylazanium.

Molecular Properties

Compound Name[4-[1,5-bis[4-(diethylamino)phenyl]-5-[4-[ethyl(propyl)amino]phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-propylazanium
PubChem CID89097995
Molecular FormulaC47H63N4+
Molecular Weight684.05 g/mol
Exact Mass683.50
IUPAC Name[4-[1,5-bis[4-(diethylamino)phenyl]-5-[4-[ethyl(propyl)amino]phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-propylazanium
SMILESCCCN(CC)c1ccc(C(=CC=CC(=C2C=CC(=[N+](CC)CCC)C=C2)c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)cc1
InChIInChI=1S/C47H63N4/c1-9-36-50(15-7)44-32-24-40(25-33-44)46(38-20-28-42(29-21-38)48(11-3)12-4)18-17-19-47(39-22-30-43(31-23-39)49(13-5)14-6)41-26-34-45(35-27-41)51(16-8)37-10-2/h17-35H,9-16,36-37H2,1-8H3/q+1
InChIKeyZSVOWZJMTYQIMG-UHFFFAOYSA-N
XLogP11.07
TPSA12.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.05
LogP ≤ 511.07
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[1,5-bis[4-(diethylamino)phenyl]-5-[4-[ethyl(propyl)amino]phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-propylazanium?
The IUPAC name of [4-[1,5-bis[4-(diethylamino)phenyl]-5-[4-[ethyl(propyl)amino]phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-propylazanium (CID 89097995) is [4-[1,5-bis[4-(diethylamino)phenyl]-5-[4-[ethyl(propyl)amino]phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-propylazanium.
What is the SMILES notation for [4-[1,5-bis[4-(diethylamino)phenyl]-5-[4-[ethyl(propyl)amino]phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-propylazanium?
The canonical SMILES for [4-[1,5-bis[4-(diethylamino)phenyl]-5-[4-[ethyl(propyl)amino]phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-propylazanium is CCCN(CC)c1ccc(C(=CC=CC(=C2C=CC(=[N+](CC)CCC)C=C2)c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)cc1.
What is the InChIKey of [4-[1,5-bis[4-(diethylamino)phenyl]-5-[4-[ethyl(propyl)amino]phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-propylazanium?
The InChIKey is ZSVOWZJMTYQIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H63N4/c1-9-36-50(15-7)44-32-24-40(25-33-44)46(38-20-28-42(29-21-38)48(11-3)12-4)18-17-19-47(39-22-30-43(31-23-39)49(13-5)14-6)41-26-34-45(35-27-41)51(16-8)37-10-2/h17-35H,9-16,36-37H2,1-8H3/q+1.
What are the key properties of [4-[1,5-bis[4-(diethylamino)phenyl]-5-[4-[ethyl(propyl)amino]phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-propylazanium?
[4-[1,5-bis[4-(diethylamino)phenyl]-5-[4-[ethyl(propyl)amino]phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-propylazanium has a molecular weight of 684.05 g/mol, XLogP of 11.07, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1,5-bis[4-(diethylamino)phenyl]-5-[4-[ethyl(propyl)amino]phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-propylazanium is sourced from PubChem (CID 89097995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).