[4-[5-[4-(diethylamino)cyclohexyl]-1,5-bis[4-(diethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium

C45H65N4+ — CID 59910302

IUPAC[4-[5-[4-(diethylamino)cyclohexyl]-1,5-bis[4-(diethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc(C(=CC=CC(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(N(CC)CC)cc2)C2CCC(N(CC)CC)CC2)cc1
InChIInChI=1S/C45H65N4/c1-9-46(10-2)40-28-20-36(21-29-40)44(37-22-30-41(31-23-37)47(11-3)12-4)18-17-19-45(38-24-32-42(33-25-38)48(13-5)14-6)39-26-34-43(35-27-39)49(15-7)16-8/h17-25,28-33,39,43H,9-16,26-27,34-35H2,1-8H3/q+1
InChIKeyYMPZTPCTWBILHJ-UHFFFAOYSA-N
MW662.04 g/mol
LogP10.29
Rot. Bonds16

About [4-[5-[4-(diethylamino)cyclohexyl]-1,5-bis[4-(diethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium

[4-[5-[4-(diethylamino)cyclohexyl]-1,5-bis[4-(diethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium (PubChem CID 59910302) has the molecular formula C45H65N4+ and a molecular weight of 662.04 g/mol. Its IUPAC name is [4-[5-[4-(diethylamino)cyclohexyl]-1,5-bis[4-(diethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium.

Molecular Properties

Compound Name[4-[5-[4-(diethylamino)cyclohexyl]-1,5-bis[4-(diethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
PubChem CID59910302
Molecular FormulaC45H65N4+
Molecular Weight662.04 g/mol
Exact Mass661.52
IUPAC Name[4-[5-[4-(diethylamino)cyclohexyl]-1,5-bis[4-(diethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc(C(=CC=CC(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(N(CC)CC)cc2)C2CCC(N(CC)CC)CC2)cc1
InChIInChI=1S/C45H65N4/c1-9-46(10-2)40-28-20-36(21-29-40)44(37-22-30-41(31-23-37)47(11-3)12-4)18-17-19-45(38-24-32-42(33-25-38)48(13-5)14-6)39-26-34-43(35-27-39)49(15-7)16-8/h17-25,28-33,39,43H,9-16,26-27,34-35H2,1-8H3/q+1
InChIKeyYMPZTPCTWBILHJ-UHFFFAOYSA-N
XLogP10.29
TPSA12.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.04
LogP ≤ 510.29
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-[5-[4-(diethylamino)cyclohexyl]-1,5-bis[4-(diethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium?
The IUPAC name of [4-[5-[4-(diethylamino)cyclohexyl]-1,5-bis[4-(diethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium (CID 59910302) is [4-[5-[4-(diethylamino)cyclohexyl]-1,5-bis[4-(diethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium.
What is the SMILES notation for [4-[5-[4-(diethylamino)cyclohexyl]-1,5-bis[4-(diethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium?
The canonical SMILES for [4-[5-[4-(diethylamino)cyclohexyl]-1,5-bis[4-(diethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium is CCN(CC)c1ccc(C(=CC=CC(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(N(CC)CC)cc2)C2CCC(N(CC)CC)CC2)cc1.
What is the InChIKey of [4-[5-[4-(diethylamino)cyclohexyl]-1,5-bis[4-(diethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium?
The InChIKey is YMPZTPCTWBILHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H65N4/c1-9-46(10-2)40-28-20-36(21-29-40)44(37-22-30-41(31-23-37)47(11-3)12-4)18-17-19-45(38-24-32-42(33-25-38)48(13-5)14-6)39-26-34-43(35-27-39)49(15-7)16-8/h17-25,28-33,39,43H,9-16,26-27,34-35H2,1-8H3/q+1.
What are the key properties of [4-[5-[4-(diethylamino)cyclohexyl]-1,5-bis[4-(diethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium?
[4-[5-[4-(diethylamino)cyclohexyl]-1,5-bis[4-(diethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium has a molecular weight of 662.04 g/mol, XLogP of 10.29, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[4-(diethylamino)cyclohexyl]-1,5-bis[4-(diethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium is sourced from PubChem (CID 59910302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).