[9-(2-decoxycarbonylphenyl)-2,7-dimethyl-6-propylxanthen-3-ylidene]-ethylazanium;[9-(2-dodecoxycarbonylphenyl)-2,7-dimethyl-6-propylxanthen-3-ylidene]-ethylazanium;dibromide

C76H100Br2N2O6 — CID 161470865

IUPAC[9-(2-decoxycarbonylphenyl)-2,7-dimethyl-6-propylxanthen-3-ylidene]-ethylazanium;[9-(2-dodecoxycarbonylphenyl)-2,7-dimethyl-6-propylxanthen-3-ylidene]-ethylazanium;dibromide
SMILESCCCCCCCCCCCCOC(=O)c1ccccc1-c1c2cc(C)/c(=[NH+]/CC)cc-2oc2cc(CCC)c(C)cc12.CCCCCCCCCCOC(=O)c1ccccc1-c1c2cc(C)/c(=[NH+]/CC)cc-2oc2cc(CCC)c(C)cc12.[Br-].[Br-]
InChIInChI=1S/C39H51NO3.C37H47NO3.2BrH/c1-6-9-10-11-12-13-14-15-16-19-23-42-39(41)32-22-18-17-21-31(32)38-33-24-28(4)30(20-7-2)26-36(33)43-37-27-35(40-8-3)29(5)25-34(37)38;1-6-9-10-11-12-13-14-17-21-40-37(39)30-20-16-15-19-29(30)36-31-22-26(4)28(18-7-2)24-34(31)41-35-25-33(38-8-3)27(5)23-32(35)36;;/h17-18,21-22,24-27H,6-16,19-20,23H2,1-5H3;15-16,19-20,22-25H,6-14,17-18,21H2,1-5H3;2*1H/b40-35+;38-33+;;
InChIKeyBOHZYVFDHFVMBO-CAQRHXOASA-N
MW1297.45 g/mol
LogP10.93
Rot. Bonds30

About [9-(2-decoxycarbonylphenyl)-2,7-dimethyl-6-propylxanthen-3-ylidene]-ethylazanium;[9-(2-dodecoxycarbonylphenyl)-2,7-dimethyl-6-propylxanthen-3-ylidene]-ethylazanium;dibromide

[9-(2-decoxycarbonylphenyl)-2,7-dimethyl-6-propylxanthen-3-ylidene]-ethylazanium;[9-(2-dodecoxycarbonylphenyl)-2,7-dimethyl-6-propylxanthen-3-ylidene]-ethylazanium;dibromide (PubChem CID 161470865) has the molecular formula C76H100Br2N2O6 and a molecular weight of 1297.45 g/mol. Its IUPAC name is [9-(2-decoxycarbonylphenyl)-2,7-dimethyl-6-propylxanthen-3-ylidene]-ethylazanium;[9-(2-dodecoxycarbonylphenyl)-2,7-dimethyl-6-propylxanthen-3-ylidene]-ethylazanium;dibromide.

Molecular Properties

Compound Name[9-(2-decoxycarbonylphenyl)-2,7-dimethyl-6-propylxanthen-3-ylidene]-ethylazanium;[9-(2-dodecoxycarbonylphenyl)-2,7-dimethyl-6-propylxanthen-3-ylidene]-ethylazanium;dibromide
PubChem CID161470865
Molecular FormulaC76H100Br2N2O6
Molecular Weight1297.45 g/mol
Exact Mass1294.59
IUPAC Name[9-(2-decoxycarbonylphenyl)-2,7-dimethyl-6-propylxanthen-3-ylidene]-ethylazanium;[9-(2-dodecoxycarbonylphenyl)-2,7-dimethyl-6-propylxanthen-3-ylidene]-ethylazanium;dibromide
SMILESCCCCCCCCCCCCOC(=O)c1ccccc1-c1c2cc(C)/c(=[NH+]/CC)cc-2oc2cc(CCC)c(C)cc12.CCCCCCCCCCOC(=O)c1ccccc1-c1c2cc(C)/c(=[NH+]/CC)cc-2oc2cc(CCC)c(C)cc12.[Br-].[Br-]
InChIInChI=1S/C39H51NO3.C37H47NO3.2BrH/c1-6-9-10-11-12-13-14-15-16-19-23-42-39(41)32-22-18-17-21-31(32)38-33-24-28(4)30(20-7-2)26-36(33)43-37-27-35(40-8-3)29(5)25-34(37)38;1-6-9-10-11-12-13-14-17-21-40-37(39)30-20-16-15-19-29(30)36-31-22-26(4)28(18-7-2)24-34(31)41-35-25-33(38-8-3)27(5)23-32(35)36;;/h17-18,21-22,24-27H,6-16,19-20,23H2,1-5H3;15-16,19-20,22-25H,6-14,17-18,21H2,1-5H3;2*1H/b40-35+;38-33+;;
InChIKeyBOHZYVFDHFVMBO-CAQRHXOASA-N
XLogP10.93
TPSA106.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001297.45
LogP ≤ 510.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze [9-(2-decoxycarbonylphenyl)-2,7-dimethyl-6-propylxanthen-3-ylidene]-ethylazanium;[9-(2-dodecoxycarbonylphenyl)-2,7-dimethyl-6-propylxanthen-3-ylidene]-ethylazanium;dibromide with MolForge

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Related Compounds

octadecyl 2-(2-chloro-3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 102072766
octyl 2-(3-amino-6-iminoxanthen-9-yl)benzoate
CID 11576575
octyl 2-propylbenzoate
CID 20558589
butyl 2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;hydrochloride
CID 68796811
methyl 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate
CID 58640833
[2,7-dibromo-6-(diethylamino)-9-(2-hexoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium acetate
CID 10147035
octadec-9-enyl 2-[3-[(Z)-octadec-9-enoxy]-6-oxoxanthen-9-yl]benzoate
CID 174933699
cyclobut-2-en-1-yl-[6-(cyclobut-2-en-1-ylamino)-2,7-dimethyl-9-[2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]xanthen-3-ylidene]azanium
CID 144685036
tridecyl 2-methylbenzoate
CID 530568
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599

Frequently Asked Questions

What is the IUPAC name of [9-(2-decoxycarbonylphenyl)-2,7-dimethyl-6-propylxanthen-3-ylidene]-ethylazanium;[9-(2-dodecoxycarbonylphenyl)-2,7-dimethyl-6-propylxanthen-3-ylidene]-ethylazanium;dibromide?
The IUPAC name of [9-(2-decoxycarbonylphenyl)-2,7-dimethyl-6-propylxanthen-3-ylidene]-ethylazanium;[9-(2-dodecoxycarbonylphenyl)-2,7-dimethyl-6-propylxanthen-3-ylidene]-ethylazanium;dibromide (CID 161470865) is [9-(2-decoxycarbonylphenyl)-2,7-dimethyl-6-propylxanthen-3-ylidene]-ethylazanium;[9-(2-dodecoxycarbonylphenyl)-2,7-dimethyl-6-propylxanthen-3-ylidene]-ethylazanium;dibromide.
What is the SMILES notation for [9-(2-decoxycarbonylphenyl)-2,7-dimethyl-6-propylxanthen-3-ylidene]-ethylazanium;[9-(2-dodecoxycarbonylphenyl)-2,7-dimethyl-6-propylxanthen-3-ylidene]-ethylazanium;dibromide?
The canonical SMILES for [9-(2-decoxycarbonylphenyl)-2,7-dimethyl-6-propylxanthen-3-ylidene]-ethylazanium;[9-(2-dodecoxycarbonylphenyl)-2,7-dimethyl-6-propylxanthen-3-ylidene]-ethylazanium;dibromide is CCCCCCCCCCCCOC(=O)c1ccccc1-c1c2cc(C)/c(=[NH+]/CC)cc-2oc2cc(CCC)c(C)cc12.CCCCCCCCCCOC(=O)c1ccccc1-c1c2cc(C)/c(=[NH+]/CC)cc-2oc2cc(CCC)c(C)cc12.[Br-].[Br-].
What is the InChIKey of [9-(2-decoxycarbonylphenyl)-2,7-dimethyl-6-propylxanthen-3-ylidene]-ethylazanium;[9-(2-dodecoxycarbonylphenyl)-2,7-dimethyl-6-propylxanthen-3-ylidene]-ethylazanium;dibromide?
The InChIKey is BOHZYVFDHFVMBO-CAQRHXOASA-N. The full InChI is InChI=1S/C39H51NO3.C37H47NO3.2BrH/c1-6-9-10-11-12-13-14-15-16-19-23-42-39(41)32-22-18-17-21-31(32)38-33-24-28(4)30(20-7-2)26-36(33)43-37-27-35(40-8-3)29(5)25-34(37)38;1-6-9-10-11-12-13-14-17-21-40-37(39)30-20-16-15-19-29(30)36-31-22-26(4)28(18-7-2)24-34(31)41-35-25-33(38-8-3)27(5)23-32(35)36;;/h17-18,21-22,24-27H,6-16,19-20,23H2,1-5H3;15-16,19-20,22-25H,6-14,17-18,21H2,1-5H3;2*1H/b40-35+;38-33+;;.
What are the key properties of [9-(2-decoxycarbonylphenyl)-2,7-dimethyl-6-propylxanthen-3-ylidene]-ethylazanium;[9-(2-dodecoxycarbonylphenyl)-2,7-dimethyl-6-propylxanthen-3-ylidene]-ethylazanium;dibromide?
[9-(2-decoxycarbonylphenyl)-2,7-dimethyl-6-propylxanthen-3-ylidene]-ethylazanium;[9-(2-dodecoxycarbonylphenyl)-2,7-dimethyl-6-propylxanthen-3-ylidene]-ethylazanium;dibromide has a molecular weight of 1297.45 g/mol, XLogP of 10.93, 30 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2-decoxycarbonylphenyl)-2,7-dimethyl-6-propylxanthen-3-ylidene]-ethylazanium;[9-(2-dodecoxycarbonylphenyl)-2,7-dimethyl-6-propylxanthen-3-ylidene]-ethylazanium;dibromide is sourced from PubChem (CID 161470865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).