6-(4-acetamidophenoxy)hexyl-[6-[N-[6-(4-acetamidophenoxy)hexyl]-2,6-dimethylanilino]-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium

C63H69N4O8S+ — CID 142305602

IUPAC6-(4-acetamidophenoxy)hexyl-[6-[N-[6-(4-acetamidophenoxy)hexyl]-2,6-dimethylanilino]-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium
SMILESCC(=O)Nc1ccc(OCCCCCCN(c2ccc3c(-c4ccccc4S(=O)(=O)O)c4cc/c(=[N+](/CCCCCCOc5ccc(NC(C)=O)cc5)c5c(C)cccc5C)cc-4oc3c2)c2c(C)cccc2C)cc1
InChIInChI=1S/C63H68N4O8S/c1-43-19-17-20-44(2)62(43)66(37-13-7-9-15-39-73-53-31-25-49(26-32-53)64-47(5)68)51-29-35-55-58(41-51)75-59-42-52(30-36-56(59)61(55)57-23-11-12-24-60(57)76(70,71)72)67(63-45(3)21-18-22-46(63)4)38-14-8-10-16-40-74-54-33-27-50(28-34-54)65-48(6)69/h11-12,17-36,41-42H,7-10,13-16,37-40H2,1-6H3,(H2-,64,65,68,69,70,71,72)/p+1
InChIKeyVYOSRCZNNKIPHV-UHFFFAOYSA-O
MW1042.33 g/mol
LogP14.12
Rot. Bonds23

About 6-(4-acetamidophenoxy)hexyl-[6-[N-[6-(4-acetamidophenoxy)hexyl]-2,6-dimethylanilino]-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium

6-(4-acetamidophenoxy)hexyl-[6-[N-[6-(4-acetamidophenoxy)hexyl]-2,6-dimethylanilino]-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium (PubChem CID 142305602) has the molecular formula C63H69N4O8S+ and a molecular weight of 1042.33 g/mol. Its IUPAC name is 6-(4-acetamidophenoxy)hexyl-[6-[N-[6-(4-acetamidophenoxy)hexyl]-2,6-dimethylanilino]-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium.

Molecular Properties

Compound Name6-(4-acetamidophenoxy)hexyl-[6-[N-[6-(4-acetamidophenoxy)hexyl]-2,6-dimethylanilino]-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium
PubChem CID142305602
Molecular FormulaC63H69N4O8S+
Molecular Weight1042.33 g/mol
Exact Mass1041.48
IUPAC Name6-(4-acetamidophenoxy)hexyl-[6-[N-[6-(4-acetamidophenoxy)hexyl]-2,6-dimethylanilino]-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium
SMILESCC(=O)Nc1ccc(OCCCCCCN(c2ccc3c(-c4ccccc4S(=O)(=O)O)c4cc/c(=[N+](/CCCCCCOc5ccc(NC(C)=O)cc5)c5c(C)cccc5C)cc-4oc3c2)c2c(C)cccc2C)cc1
InChIInChI=1S/C63H68N4O8S/c1-43-19-17-20-44(2)62(43)66(37-13-7-9-15-39-73-53-31-25-49(26-32-53)64-47(5)68)51-29-35-55-58(41-51)75-59-42-52(30-36-56(59)61(55)57-23-11-12-24-60(57)76(70,71)72)67(63-45(3)21-18-22-46(63)4)38-14-8-10-16-40-74-54-33-27-50(28-34-54)65-48(6)69/h11-12,17-36,41-42H,7-10,13-16,37-40H2,1-6H3,(H2-,64,65,68,69,70,71,72)/p+1
InChIKeyVYOSRCZNNKIPHV-UHFFFAOYSA-O
XLogP14.12
TPSA150.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001042.33
LogP ≤ 514.12
H-Bond Donors ≤ 53
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-acetamidobenzoyl)oxyethyl-[6-[N-[2-(4-acetamidobenzoyl)oxyethyl]-2,6-dimethylanilino]-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium
CID 142305607
2-[3-[(2,6-dimethylphenyl)-propylazaniumylidene]-6-(2,6-dimethyl-N-propylanilino)xanthen-9-yl]benzenesulfonate
CID 140760964
[2,6-di(propan-2-yl)phenyl]-(3-phenylsulfanylpropyl)-[6-[N-(3-phenylsulfanylpropyl)-2,6-di(propan-2-yl)anilino]-9-(2-sulfophenyl)xanthen-3-ylidene]azanium
CID 154627320
ethyl-[6-[ethyl-[2-(phenylcarbamoyloxy)ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-[2-(phenylcarbamoyloxy)ethyl]azanium
CID 130374732
(4-chloro-2,6-dimethylphenyl)-[9-[2-(cyanomethylsulfonyl)phenyl]-6-(N-ethyl-2,6-dimethylanilino)xanthen-3-ylidene]-ethylazanium
CID 121371922
phenyl-[3-(3-phenylsulfanylpropylamino)propyl]-[6-[N-[3-(3-phenylsulfanylpropylamino)propyl]anilino]-9-(2-sulfophenyl)xanthen-3-ylidene]azanium
CID 154627296
(2,3-dimethylphenyl)-methyl-[9-(2-sulfophenyl)-6-(N,2,3-trimethylanilino)xanthen-3-ylidene]azanium
CID 165341966
[6-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-[6-[[6-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-methylazaniumyl]hexyl]-methylazanium
CID 163469746
2-[3-[(2,6-dimethylphenyl)-propan-2-ylazaniumylidene]-6-(2,6-dimethyl-N-propan-2-ylanilino)xanthen-9-yl]benzenesulfonate
CID 140761001
[9-[2-[2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]ethyl-ethylcarbamoyl]phenyl]-6-(N-ethyl-2,6-dimethylanilino)xanthen-3-ylidene]-(2,6-dimethylphenyl)-ethylazanium
CID 118638232
[6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-bis(3-trimethoxysilylpropyl)azanium
CID 164776767
[6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-ethyl-(3-trimethoxysilylpropyl)azanium
CID 164776745

Frequently Asked Questions

What is the IUPAC name of 6-(4-acetamidophenoxy)hexyl-[6-[N-[6-(4-acetamidophenoxy)hexyl]-2,6-dimethylanilino]-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium?
The IUPAC name of 6-(4-acetamidophenoxy)hexyl-[6-[N-[6-(4-acetamidophenoxy)hexyl]-2,6-dimethylanilino]-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium (CID 142305602) is 6-(4-acetamidophenoxy)hexyl-[6-[N-[6-(4-acetamidophenoxy)hexyl]-2,6-dimethylanilino]-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium.
What is the SMILES notation for 6-(4-acetamidophenoxy)hexyl-[6-[N-[6-(4-acetamidophenoxy)hexyl]-2,6-dimethylanilino]-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium?
The canonical SMILES for 6-(4-acetamidophenoxy)hexyl-[6-[N-[6-(4-acetamidophenoxy)hexyl]-2,6-dimethylanilino]-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium is CC(=O)Nc1ccc(OCCCCCCN(c2ccc3c(-c4ccccc4S(=O)(=O)O)c4cc/c(=[N+](/CCCCCCOc5ccc(NC(C)=O)cc5)c5c(C)cccc5C)cc-4oc3c2)c2c(C)cccc2C)cc1.
What is the InChIKey of 6-(4-acetamidophenoxy)hexyl-[6-[N-[6-(4-acetamidophenoxy)hexyl]-2,6-dimethylanilino]-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium?
The InChIKey is VYOSRCZNNKIPHV-UHFFFAOYSA-O. The full InChI is InChI=1S/C63H68N4O8S/c1-43-19-17-20-44(2)62(43)66(37-13-7-9-15-39-73-53-31-25-49(26-32-53)64-47(5)68)51-29-35-55-58(41-51)75-59-42-52(30-36-56(59)61(55)57-23-11-12-24-60(57)76(70,71)72)67(63-45(3)21-18-22-46(63)4)38-14-8-10-16-40-74-54-33-27-50(28-34-54)65-48(6)69/h11-12,17-36,41-42H,7-10,13-16,37-40H2,1-6H3,(H2-,64,65,68,69,70,71,72)/p+1.
What are the key properties of 6-(4-acetamidophenoxy)hexyl-[6-[N-[6-(4-acetamidophenoxy)hexyl]-2,6-dimethylanilino]-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium?
6-(4-acetamidophenoxy)hexyl-[6-[N-[6-(4-acetamidophenoxy)hexyl]-2,6-dimethylanilino]-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium has a molecular weight of 1042.33 g/mol, XLogP of 14.12, 23 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-acetamidophenoxy)hexyl-[6-[N-[6-(4-acetamidophenoxy)hexyl]-2,6-dimethylanilino]-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium is sourced from PubChem (CID 142305602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).