[9-[2-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]butylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium chloride

C49H52ClN5O6 — CID 138542661

IUPAC[9-[2-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]butylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium chloride
SMILESCCNc1cc2oc3c/c(=[NH+]\CC)c(C)cc-3c(-c3ccccc3C(=O)NCCCCNC(=O)Cc3onc(-c4ccc(OC)cc4)c3-c3ccc(OC)cc3)c2cc1C.[Cl-]
InChIInChI=1S/C49H51N5O6.ClH/c1-7-50-40-27-42-38(25-30(40)3)47(39-26-31(4)41(51-8-2)28-43(39)59-42)36-13-9-10-14-37(36)49(56)53-24-12-11-23-52-45(55)29-44-46(32-15-19-34(57-5)20-16-32)48(54-60-44)33-17-21-35(58-6)22-18-33;/h9-10,13-22,25-28,50H,7-8,11-12,23-24,29H2,1-6H3,(H,52,55)(H,53,56);1H/b51-41+;
InChIKeyKRLPQMKKYRAUBT-GDDJTOFTSA-N
MW842.44 g/mol
LogP4.47
Rot. Bonds16

About [9-[2-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]butylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium chloride

[9-[2-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]butylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium chloride (PubChem CID 138542661) has the molecular formula C49H52ClN5O6 and a molecular weight of 842.44 g/mol. Its IUPAC name is [9-[2-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]butylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium chloride.

Molecular Properties

Compound Name[9-[2-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]butylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium chloride
PubChem CID138542661
Molecular FormulaC49H52ClN5O6
Molecular Weight842.44 g/mol
Exact Mass841.36
IUPAC Name[9-[2-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]butylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium chloride
SMILESCCNc1cc2oc3c/c(=[NH+]\CC)c(C)cc-3c(-c3ccccc3C(=O)NCCCCNC(=O)Cc3onc(-c4ccc(OC)cc4)c3-c3ccc(OC)cc3)c2cc1C.[Cl-]
InChIInChI=1S/C49H51N5O6.ClH/c1-7-50-40-27-42-38(25-30(40)3)47(39-26-31(4)41(51-8-2)28-43(39)59-42)36-13-9-10-14-37(36)49(56)53-24-12-11-23-52-45(55)29-44-46(32-15-19-34(57-5)20-16-32)48(54-60-44)33-17-21-35(58-6)22-18-33;/h9-10,13-22,25-28,50H,7-8,11-12,23-24,29H2,1-6H3,(H,52,55)(H,53,56);1H/b51-41+;
InChIKeyKRLPQMKKYRAUBT-GDDJTOFTSA-N
XLogP4.47
TPSA141.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500842.44
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

3-(2,1,3-benzoxadiazol-4-yl)-N-[4-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]phenyl]phenyl]propanamide;[5-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]butylamino]-7a,8-dihydrobenzo[a]phenoxazin-9-ylidene]-dimethylazanium;[9-[2-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]butylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium;2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]-N-[2-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]ethyl]acetamide;[9-[2-[4-[[2-[3-(5-chlorofuran-2-yl)-4-phenyl-1,2-oxazol-5-yl]acetyl]amino]butylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium;dichloride;hydrochloride
CID 159961587
benzyl 6-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]hexanoate
CID 102005998
[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
2-[4-[4-(hydroxymethyl)phenyl]-3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-N-[2-[[2-[3-[4-(hydroxymethyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]ethyl]acetamide
CID 171990986
ethyl-[6-(ethylamino)-9-[2-[2-[3-[2-[2-[3-[[3-(5-ethyl-4-hydroxyoxolan-2-yl)-5-methyl-2-oxo-1,6-dihydropyrimidin-6-yl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyloxy]ethyl-methylcarbamoyl]phenyl]-2,7-dimethylxanthen-3-ylidene]azanium
CID 59678592
N-[[(2-aminoacetyl)amino]methyl]-2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetamide
CID 155773356
[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(4-propan-2-ylpiperidin-1-yl)methanone
CID 122632683
[9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium;(3E)-3-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]carbamoylamino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate
CID 11979409
1-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]butan-2-one
CID 90334997
N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-2-methylbenzamide
CID 41365420
methyl 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate
CID 58640833
[9-(2,6-dichlorophenyl)-6-(dodecylamino)-2,7-dimethylxanthen-3-ylidene]-dodecylazanium
CID 11399893

Frequently Asked Questions

What is the IUPAC name of [9-[2-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]butylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium chloride?
The IUPAC name of [9-[2-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]butylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium chloride (CID 138542661) is [9-[2-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]butylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium chloride.
What is the SMILES notation for [9-[2-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]butylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium chloride?
The canonical SMILES for [9-[2-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]butylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium chloride is CCNc1cc2oc3c/c(=[NH+]\CC)c(C)cc-3c(-c3ccccc3C(=O)NCCCCNC(=O)Cc3onc(-c4ccc(OC)cc4)c3-c3ccc(OC)cc3)c2cc1C.[Cl-].
What is the InChIKey of [9-[2-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]butylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium chloride?
The InChIKey is KRLPQMKKYRAUBT-GDDJTOFTSA-N. The full InChI is InChI=1S/C49H51N5O6.ClH/c1-7-50-40-27-42-38(25-30(40)3)47(39-26-31(4)41(51-8-2)28-43(39)59-42)36-13-9-10-14-37(36)49(56)53-24-12-11-23-52-45(55)29-44-46(32-15-19-34(57-5)20-16-32)48(54-60-44)33-17-21-35(58-6)22-18-33;/h9-10,13-22,25-28,50H,7-8,11-12,23-24,29H2,1-6H3,(H,52,55)(H,53,56);1H/b51-41+;.
What are the key properties of [9-[2-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]butylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium chloride?
[9-[2-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]butylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium chloride has a molecular weight of 842.44 g/mol, XLogP of 4.47, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[2-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]butylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium chloride is sourced from PubChem (CID 138542661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).