[6-amino-9-[2-carboxy-3,6-dichloro-5-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylcarbamoyl]phenyl]xanthen-3-ylidene]azanium

C41H26Cl2N3O7+ — CID 59180824

IUPAC[6-amino-9-[2-carboxy-3,6-dichloro-5-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylcarbamoyl]phenyl]xanthen-3-ylidene]azanium
SMILESNc1ccc2c(-c3c(Cl)c(C(=O)NCc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)cc4)cc(Cl)c3C(=O)O)c3ccc(=[NH2+])cc-3oc2c1
InChIInChI=1S/C41H25Cl2N3O7/c42-30-17-29(39(43)38(37(30)41(50)51)36-27-9-5-21(44)13-31(27)52-32-14-22(45)6-10-28(32)36)40(49)46-18-19-1-3-20(4-2-19)35-25-11-7-23(47)15-33(25)53-34-16-24(48)8-12-26(34)35/h1-17,44,47H,18,45H2,(H,46,49)(H,50,51)/p+1
InChIKeyIYOXHAYSEVIVQP-UHFFFAOYSA-O
MW743.58 g/mol
LogP6.97
Rot. Bonds6

About [6-amino-9-[2-carboxy-3,6-dichloro-5-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylcarbamoyl]phenyl]xanthen-3-ylidene]azanium

[6-amino-9-[2-carboxy-3,6-dichloro-5-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylcarbamoyl]phenyl]xanthen-3-ylidene]azanium (PubChem CID 59180824) has the molecular formula C41H26Cl2N3O7+ and a molecular weight of 743.58 g/mol. Its IUPAC name is [6-amino-9-[2-carboxy-3,6-dichloro-5-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylcarbamoyl]phenyl]xanthen-3-ylidene]azanium.

Molecular Properties

Compound Name[6-amino-9-[2-carboxy-3,6-dichloro-5-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylcarbamoyl]phenyl]xanthen-3-ylidene]azanium
PubChem CID59180824
Molecular FormulaC41H26Cl2N3O7+
Molecular Weight743.58 g/mol
Exact Mass742.11
IUPAC Name[6-amino-9-[2-carboxy-3,6-dichloro-5-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylcarbamoyl]phenyl]xanthen-3-ylidene]azanium
SMILESNc1ccc2c(-c3c(Cl)c(C(=O)NCc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)cc4)cc(Cl)c3C(=O)O)c3ccc(=[NH2+])cc-3oc2c1
InChIInChI=1S/C41H25Cl2N3O7/c42-30-17-29(39(43)38(37(30)41(50)51)36-27-9-5-21(44)13-31(27)52-32-14-22(45)6-10-28(32)36)40(49)46-18-19-1-3-20(4-2-19)35-25-11-7-23(47)15-33(25)53-34-16-24(48)8-12-26(34)35/h1-17,44,47H,18,45H2,(H,46,49)(H,50,51)/p+1
InChIKeyIYOXHAYSEVIVQP-UHFFFAOYSA-O
XLogP6.97
TPSA181.59 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.58
LogP ≤ 56.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,6-dichloro-2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]-4-[[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylamino]-2-oxoethyl]carbamoyl]benzoic acid
CID 59180810
3,6-dichloro-2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]-4-[[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylamino]-2-oxoethyl]carbamoyl]benzoic acid
CID 88588819
2-(3-amino-6-methyliminoxanthen-9-yl)-5-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethylcarbamoyl]-3,6-dichlorobenzoic acid
CID 89386259
carbon dioxide;3,6-dichloro-4-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid
CID 160819576
4-[4-[[[4-[[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxy-2,5-dichlorobenzoyl]amino]methyl]benzoyl]amino]methyl]-6-hydroxy-3-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid
CID 20755947
2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[2-oxo-2-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]ethyl]benzoic acid
CID 123501817
6-hydroxy-9-phenylxanthen-3-one
CID 2818392
ethyl 5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 2907692
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(4-sulfamoylphenyl)methylcarbamothioylamino]benzoic acid
CID 11467281
carbon dioxide;6-hydroxy-9-(4-methylphenyl)xanthen-3-one
CID 160590313
4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 88901767
3-[[4-[[9-[5-(2-but-2-ynoxyethylcarbamoyl)-2-carboxyphenyl]-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]-2,5-dichloro-6-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]benzoic acid
CID 158871058

Frequently Asked Questions

What is the IUPAC name of [6-amino-9-[2-carboxy-3,6-dichloro-5-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylcarbamoyl]phenyl]xanthen-3-ylidene]azanium?
The IUPAC name of [6-amino-9-[2-carboxy-3,6-dichloro-5-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylcarbamoyl]phenyl]xanthen-3-ylidene]azanium (CID 59180824) is [6-amino-9-[2-carboxy-3,6-dichloro-5-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylcarbamoyl]phenyl]xanthen-3-ylidene]azanium.
What is the SMILES notation for [6-amino-9-[2-carboxy-3,6-dichloro-5-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylcarbamoyl]phenyl]xanthen-3-ylidene]azanium?
The canonical SMILES for [6-amino-9-[2-carboxy-3,6-dichloro-5-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylcarbamoyl]phenyl]xanthen-3-ylidene]azanium is Nc1ccc2c(-c3c(Cl)c(C(=O)NCc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)cc4)cc(Cl)c3C(=O)O)c3ccc(=[NH2+])cc-3oc2c1.
What is the InChIKey of [6-amino-9-[2-carboxy-3,6-dichloro-5-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylcarbamoyl]phenyl]xanthen-3-ylidene]azanium?
The InChIKey is IYOXHAYSEVIVQP-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H25Cl2N3O7/c42-30-17-29(39(43)38(37(30)41(50)51)36-27-9-5-21(44)13-31(27)52-32-14-22(45)6-10-28(32)36)40(49)46-18-19-1-3-20(4-2-19)35-25-11-7-23(47)15-33(25)53-34-16-24(48)8-12-26(34)35/h1-17,44,47H,18,45H2,(H,46,49)(H,50,51)/p+1.
What are the key properties of [6-amino-9-[2-carboxy-3,6-dichloro-5-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylcarbamoyl]phenyl]xanthen-3-ylidene]azanium?
[6-amino-9-[2-carboxy-3,6-dichloro-5-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylcarbamoyl]phenyl]xanthen-3-ylidene]azanium has a molecular weight of 743.58 g/mol, XLogP of 6.97, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-9-[2-carboxy-3,6-dichloro-5-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylcarbamoyl]phenyl]xanthen-3-ylidene]azanium is sourced from PubChem (CID 59180824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).