[9-(2,6-dichlorophenyl)-6-(dodecylamino)-2,7-dimethylxanthen-3-ylidene]-dodecylazanium

C45H65Cl2N2O+ — CID 11399893

IUPAC[9-(2,6-dichlorophenyl)-6-(dodecylamino)-2,7-dimethylxanthen-3-ylidene]-dodecylazanium
SMILESCCCCCCCCCCCCNc1cc2oc3c/c(=[NH+]\CCCCCCCCCCCC)c(C)cc-3c(-c3c(Cl)cccc3Cl)c2cc1C
InChIInChI=1S/C45H64Cl2N2O/c1-5-7-9-11-13-15-17-19-21-23-28-48-40-32-42-36(30-34(40)3)44(45-38(46)26-25-27-39(45)47)37-31-35(4)41(33-43(37)50-42)49-29-24-22-20-18-16-14-12-10-8-6-2/h25-27,30-33,48H,5-24,28-29H2,1-4H3/p+1/b49-41+
InChIKeyRTGSNJQOOQYQGF-RXMXZGMVSA-O
MW720.93 g/mol
LogP13.36
Rot. Bonds24

About [9-(2,6-dichlorophenyl)-6-(dodecylamino)-2,7-dimethylxanthen-3-ylidene]-dodecylazanium

[9-(2,6-dichlorophenyl)-6-(dodecylamino)-2,7-dimethylxanthen-3-ylidene]-dodecylazanium (PubChem CID 11399893) has the molecular formula C45H65Cl2N2O+ and a molecular weight of 720.93 g/mol. Its IUPAC name is [9-(2,6-dichlorophenyl)-6-(dodecylamino)-2,7-dimethylxanthen-3-ylidene]-dodecylazanium.

Molecular Properties

Compound Name[9-(2,6-dichlorophenyl)-6-(dodecylamino)-2,7-dimethylxanthen-3-ylidene]-dodecylazanium
PubChem CID11399893
Molecular FormulaC45H65Cl2N2O+
Molecular Weight720.93 g/mol
Exact Mass719.45
IUPAC Name[9-(2,6-dichlorophenyl)-6-(dodecylamino)-2,7-dimethylxanthen-3-ylidene]-dodecylazanium
SMILESCCCCCCCCCCCCNc1cc2oc3c/c(=[NH+]\CCCCCCCCCCCC)c(C)cc-3c(-c3c(Cl)cccc3Cl)c2cc1C
InChIInChI=1S/C45H64Cl2N2O/c1-5-7-9-11-13-15-17-19-21-23-28-48-40-32-42-36(30-34(40)3)44(45-38(46)26-25-27-39(45)47)37-31-35(4)41(33-43(37)50-42)49-29-24-22-20-18-16-14-12-10-8-6-2/h25-27,30-33,48H,5-24,28-29H2,1-4H3/p+1/b49-41+
InChIKeyRTGSNJQOOQYQGF-RXMXZGMVSA-O
XLogP13.36
TPSA39.14 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.93
LogP ≤ 513.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[9-(3,6-dichloro-2-formylphenyl)-6-(ethenylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium
CID 59903214
3-chloro-2-methyl-N-octylaniline
CID 43129192
2-chloro-5-methyl-4-N-octylbenzene-1,4-diamine
CID 115566164
[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
[9-(2-carboxyphenyl)-6-(octadecylamino)xanthen-3-ylidene]-octadecylazanium;methane
CID 158489804
2-chloro-N-dodecyl-6-methylaniline
CID 66252343
1-chloro-5-(pentylamino)anthracene-9,10-dione
CID 70610528
3-chloro-1-N-hexylbenzene-1,2-diamine
CID 104834589
3-chloro-1-N-decylbenzene-1,2-diamine
CID 104834723
3-chloro-2-fluoro-N-octylaniline
CID 43129398
2,5-dichloro-4-methyl-N-octylaniline
CID 113445759
3-chloro-2-N,2-N-dimethyl-1-N-pentylbenzene-1,2-diamine
CID 43739667

Frequently Asked Questions

What is the IUPAC name of [9-(2,6-dichlorophenyl)-6-(dodecylamino)-2,7-dimethylxanthen-3-ylidene]-dodecylazanium?
The IUPAC name of [9-(2,6-dichlorophenyl)-6-(dodecylamino)-2,7-dimethylxanthen-3-ylidene]-dodecylazanium (CID 11399893) is [9-(2,6-dichlorophenyl)-6-(dodecylamino)-2,7-dimethylxanthen-3-ylidene]-dodecylazanium.
What is the SMILES notation for [9-(2,6-dichlorophenyl)-6-(dodecylamino)-2,7-dimethylxanthen-3-ylidene]-dodecylazanium?
The canonical SMILES for [9-(2,6-dichlorophenyl)-6-(dodecylamino)-2,7-dimethylxanthen-3-ylidene]-dodecylazanium is CCCCCCCCCCCCNc1cc2oc3c/c(=[NH+]\CCCCCCCCCCCC)c(C)cc-3c(-c3c(Cl)cccc3Cl)c2cc1C.
What is the InChIKey of [9-(2,6-dichlorophenyl)-6-(dodecylamino)-2,7-dimethylxanthen-3-ylidene]-dodecylazanium?
The InChIKey is RTGSNJQOOQYQGF-RXMXZGMVSA-O. The full InChI is InChI=1S/C45H64Cl2N2O/c1-5-7-9-11-13-15-17-19-21-23-28-48-40-32-42-36(30-34(40)3)44(45-38(46)26-25-27-39(45)47)37-31-35(4)41(33-43(37)50-42)49-29-24-22-20-18-16-14-12-10-8-6-2/h25-27,30-33,48H,5-24,28-29H2,1-4H3/p+1/b49-41+.
What are the key properties of [9-(2,6-dichlorophenyl)-6-(dodecylamino)-2,7-dimethylxanthen-3-ylidene]-dodecylazanium?
[9-(2,6-dichlorophenyl)-6-(dodecylamino)-2,7-dimethylxanthen-3-ylidene]-dodecylazanium has a molecular weight of 720.93 g/mol, XLogP of 13.36, 24 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2,6-dichlorophenyl)-6-(dodecylamino)-2,7-dimethylxanthen-3-ylidene]-dodecylazanium is sourced from PubChem (CID 11399893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).