[6-amino-9-[4-[2-[3-(5-carboxypentoxycarbonyl)-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]ethynyl]phenyl]xanthen-3-ylidene]azanium

C47H35N2O8+ — CID 101389091

IUPAC[6-amino-9-[4-[2-[3-(5-carboxypentoxycarbonyl)-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]ethynyl]phenyl]xanthen-3-ylidene]azanium
SMILESNc1ccc2c(-c3ccc(C#Cc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)OCCCCCC(=O)O)c4)cc3)c3ccc(=[NH2+])cc-3oc2c1
InChIInChI=1S/C47H34N2O8/c48-30-12-17-35-40(23-30)56-41-24-31(49)13-18-36(41)45(35)29-10-7-27(8-11-29)5-6-28-9-16-34(39(22-28)47(54)55-21-3-1-2-4-44(52)53)46-37-19-14-32(50)25-42(37)57-43-26-33(51)15-20-38(43)46/h7-20,22-26,48,50H,1-4,21,49H2,(H,52,53)/p+1
InChIKeyUFGCTOPFKIJHJH-UHFFFAOYSA-O
MW755.80 g/mol
LogP7.23
Rot. Bonds9

About [6-amino-9-[4-[2-[3-(5-carboxypentoxycarbonyl)-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]ethynyl]phenyl]xanthen-3-ylidene]azanium

[6-amino-9-[4-[2-[3-(5-carboxypentoxycarbonyl)-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]ethynyl]phenyl]xanthen-3-ylidene]azanium (PubChem CID 101389091) has the molecular formula C47H35N2O8+ and a molecular weight of 755.80 g/mol. Its IUPAC name is [6-amino-9-[4-[2-[3-(5-carboxypentoxycarbonyl)-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]ethynyl]phenyl]xanthen-3-ylidene]azanium.

Molecular Properties

Compound Name[6-amino-9-[4-[2-[3-(5-carboxypentoxycarbonyl)-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]ethynyl]phenyl]xanthen-3-ylidene]azanium
PubChem CID101389091
Molecular FormulaC47H35N2O8+
Molecular Weight755.80 g/mol
Exact Mass755.24
IUPAC Name[6-amino-9-[4-[2-[3-(5-carboxypentoxycarbonyl)-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]ethynyl]phenyl]xanthen-3-ylidene]azanium
SMILESNc1ccc2c(-c3ccc(C#Cc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)OCCCCCC(=O)O)c4)cc3)c3ccc(=[NH2+])cc-3oc2c1
InChIInChI=1S/C47H34N2O8/c48-30-12-17-35-40(23-30)56-41-24-31(49)13-18-36(41)45(35)29-10-7-27(8-11-29)5-6-28-9-16-34(39(22-28)47(54)55-21-3-1-2-4-44(52)53)46-37-19-14-32(50)25-42(37)57-43-26-33(51)15-20-38(43)46/h7-20,22-26,48,50H,1-4,21,49H2,(H,52,53)/p+1
InChIKeyUFGCTOPFKIJHJH-UHFFFAOYSA-O
XLogP7.23
TPSA178.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.80
LogP ≤ 57.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-amino-9-[4-[2-[3-(5-carboxypentoxycarbonyl)-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]ethynyl]phenyl]xanthen-3-ylidene]azanium?
The IUPAC name of [6-amino-9-[4-[2-[3-(5-carboxypentoxycarbonyl)-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]ethynyl]phenyl]xanthen-3-ylidene]azanium (CID 101389091) is [6-amino-9-[4-[2-[3-(5-carboxypentoxycarbonyl)-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]ethynyl]phenyl]xanthen-3-ylidene]azanium.
What is the SMILES notation for [6-amino-9-[4-[2-[3-(5-carboxypentoxycarbonyl)-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]ethynyl]phenyl]xanthen-3-ylidene]azanium?
The canonical SMILES for [6-amino-9-[4-[2-[3-(5-carboxypentoxycarbonyl)-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]ethynyl]phenyl]xanthen-3-ylidene]azanium is Nc1ccc2c(-c3ccc(C#Cc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)OCCCCCC(=O)O)c4)cc3)c3ccc(=[NH2+])cc-3oc2c1.
What is the InChIKey of [6-amino-9-[4-[2-[3-(5-carboxypentoxycarbonyl)-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]ethynyl]phenyl]xanthen-3-ylidene]azanium?
The InChIKey is UFGCTOPFKIJHJH-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H34N2O8/c48-30-12-17-35-40(23-30)56-41-24-31(49)13-18-36(41)45(35)29-10-7-27(8-11-29)5-6-28-9-16-34(39(22-28)47(54)55-21-3-1-2-4-44(52)53)46-37-19-14-32(50)25-42(37)57-43-26-33(51)15-20-38(43)46/h7-20,22-26,48,50H,1-4,21,49H2,(H,52,53)/p+1.
What are the key properties of [6-amino-9-[4-[2-[3-(5-carboxypentoxycarbonyl)-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]ethynyl]phenyl]xanthen-3-ylidene]azanium?
[6-amino-9-[4-[2-[3-(5-carboxypentoxycarbonyl)-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]ethynyl]phenyl]xanthen-3-ylidene]azanium has a molecular weight of 755.80 g/mol, XLogP of 7.23, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-9-[4-[2-[3-(5-carboxypentoxycarbonyl)-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]ethynyl]phenyl]xanthen-3-ylidene]azanium is sourced from PubChem (CID 101389091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).