[4-[(2E)-2-[4,6-bis(4-bromophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium

C29H26Br2NO3+ — CID 155517305

IUPAC[4-[(2E)-2-[4,6-bis(4-bromophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium
SMILESOCC[N+](CCO)=C1C=CC(=C/C=C2\C=C(c3ccc(Br)cc3)C=C(c3ccc(Br)cc3)O2)C=C1
InChIInChI=1S/C29H26Br2NO3/c30-25-8-4-22(5-9-25)24-19-28(35-29(20-24)23-6-10-26(31)11-7-23)14-3-21-1-12-27(13-2-21)32(15-17-33)16-18-34/h1-14,19-20,33-34H,15-18H2/q+1/b28-14+
InChIKeyYYEZJQWTENPEQC-CCVNUDIWSA-N
MW596.34 g/mol
LogP6.04
Rot. Bonds7

About [4-[(2E)-2-[4,6-bis(4-bromophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium

[4-[(2E)-2-[4,6-bis(4-bromophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium (PubChem CID 155517305) has the molecular formula C29H26Br2NO3+ and a molecular weight of 596.34 g/mol. Its IUPAC name is [4-[(2E)-2-[4,6-bis(4-bromophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium.

Molecular Properties

Compound Name[4-[(2E)-2-[4,6-bis(4-bromophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium
PubChem CID155517305
Molecular FormulaC29H26Br2NO3+
Molecular Weight596.34 g/mol
Exact Mass594.03
IUPAC Name[4-[(2E)-2-[4,6-bis(4-bromophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium
SMILESOCC[N+](CCO)=C1C=CC(=C/C=C2\C=C(c3ccc(Br)cc3)C=C(c3ccc(Br)cc3)O2)C=C1
InChIInChI=1S/C29H26Br2NO3/c30-25-8-4-22(5-9-25)24-19-28(35-29(20-24)23-6-10-26(31)11-7-23)14-3-21-1-12-27(13-2-21)32(15-17-33)16-18-34/h1-14,19-20,33-34H,15-18H2/q+1/b28-14+
InChIKeyYYEZJQWTENPEQC-CCVNUDIWSA-N
XLogP6.04
TPSA52.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.34
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[(2E)-2-[4,6-bis(4-bromophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium?
The IUPAC name of [4-[(2E)-2-[4,6-bis(4-bromophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium (CID 155517305) is [4-[(2E)-2-[4,6-bis(4-bromophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium.
What is the SMILES notation for [4-[(2E)-2-[4,6-bis(4-bromophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium?
The canonical SMILES for [4-[(2E)-2-[4,6-bis(4-bromophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium is OCC[N+](CCO)=C1C=CC(=C/C=C2\C=C(c3ccc(Br)cc3)C=C(c3ccc(Br)cc3)O2)C=C1.
What is the InChIKey of [4-[(2E)-2-[4,6-bis(4-bromophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium?
The InChIKey is YYEZJQWTENPEQC-CCVNUDIWSA-N. The full InChI is InChI=1S/C29H26Br2NO3/c30-25-8-4-22(5-9-25)24-19-28(35-29(20-24)23-6-10-26(31)11-7-23)14-3-21-1-12-27(13-2-21)32(15-17-33)16-18-34/h1-14,19-20,33-34H,15-18H2/q+1/b28-14+.
What are the key properties of [4-[(2E)-2-[4,6-bis(4-bromophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium?
[4-[(2E)-2-[4,6-bis(4-bromophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium has a molecular weight of 596.34 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2E)-2-[4,6-bis(4-bromophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium is sourced from PubChem (CID 155517305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).