[(4Z)-4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-(2-chlorophenyl)methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium chloride

C29H36Cl2N2O4 — CID 5331137

IUPAC[(4Z)-4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-(2-chlorophenyl)methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium chloride
SMILESCC1=CC(=[N+](CCO)CCO)C=C/C1=C(\c1ccc(N(CCO)CCO)cc1C)c1ccccc1Cl.[Cl-]
InChIInChI=1S/C29H36ClN2O4.ClH/c1-21-19-23(31(11-15-33)12-16-34)7-9-25(21)29(27-5-3-4-6-28(27)30)26-10-8-24(20-22(26)2)32(13-17-35)14-18-36;/h3-10,19-20,33-36H,11-18H2,1-2H3;1H/q+1;/p-1
InChIKeyCUZHKYNVSQWYJO-UHFFFAOYSA-M
MW547.52 g/mol
LogP0.20
Rot. Bonds11

About [(4Z)-4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-(2-chlorophenyl)methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium chloride

[(4Z)-4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-(2-chlorophenyl)methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium chloride (PubChem CID 5331137) has the molecular formula C29H36Cl2N2O4 and a molecular weight of 547.52 g/mol. Its IUPAC name is [(4Z)-4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-(2-chlorophenyl)methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium chloride.

Molecular Properties

Compound Name[(4Z)-4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-(2-chlorophenyl)methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium chloride
PubChem CID5331137
Molecular FormulaC29H36Cl2N2O4
Molecular Weight547.52 g/mol
Exact Mass546.21
IUPAC Name[(4Z)-4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-(2-chlorophenyl)methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium chloride
SMILESCC1=CC(=[N+](CCO)CCO)C=C/C1=C(\c1ccc(N(CCO)CCO)cc1C)c1ccccc1Cl.[Cl-]
InChIInChI=1S/C29H36ClN2O4.ClH/c1-21-19-23(31(11-15-33)12-16-34)7-9-25(21)29(27-5-3-4-6-28(27)30)26-10-8-24(20-22(26)2)32(13-17-35)14-18-36;/h3-10,19-20,33-36H,11-18H2,1-2H3;1H/q+1;/p-1
InChIKeyCUZHKYNVSQWYJO-UHFFFAOYSA-M
XLogP0.20
TPSA87.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.52
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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 [(4Z)-4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-(2-chlorophenyl)methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium chloride?
The IUPAC name of [(4Z)-4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-(2-chlorophenyl)methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium chloride (CID 5331137) is [(4Z)-4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-(2-chlorophenyl)methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium chloride.
What is the SMILES notation for [(4Z)-4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-(2-chlorophenyl)methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium chloride?
The canonical SMILES for [(4Z)-4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-(2-chlorophenyl)methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium chloride is CC1=CC(=[N+](CCO)CCO)C=C/C1=C(\c1ccc(N(CCO)CCO)cc1C)c1ccccc1Cl.[Cl-].
What is the InChIKey of [(4Z)-4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-(2-chlorophenyl)methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium chloride?
The InChIKey is CUZHKYNVSQWYJO-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H36ClN2O4.ClH/c1-21-19-23(31(11-15-33)12-16-34)7-9-25(21)29(27-5-3-4-6-28(27)30)26-10-8-24(20-22(26)2)32(13-17-35)14-18-36;/h3-10,19-20,33-36H,11-18H2,1-2H3;1H/q+1;/p-1.
What are the key properties of [(4Z)-4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-(2-chlorophenyl)methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium chloride?
[(4Z)-4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-(2-chlorophenyl)methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium chloride has a molecular weight of 547.52 g/mol, XLogP of 0.20, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-(2-chlorophenyl)methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium chloride is sourced from PubChem (CID 5331137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).