[9-[4-[4-(acridin-9-ylamino)butyl-[3-(acridin-9-ylamino)propyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

C58H54N7O4+ — CID 118438659

IUPAC[9-[4-[4-(acridin-9-ylamino)butyl-[3-(acridin-9-ylamino)propyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3ccc(C(=O)N(CCCCNc4c5ccccc5nc5ccccc45)CCCNc4c5ccccc5nc5ccccc45)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C58H53N7O4/c1-63(2)38-25-28-45-52(35-38)69-53-36-39(64(3)4)26-29-46(53)54(45)40-27-24-37(34-47(40)58(67)68)57(66)65(33-15-31-60-56-43-18-7-11-22-50(43)62-51-23-12-8-19-44(51)56)32-14-13-30-59-55-41-16-5-9-20-48(41)61-49-21-10-6-17-42(49)55/h5-12,16-29,34-36H,13-15,30-33H2,1-4H3,(H2-,59,60,61,62,67,68)/p+1
InChIKeyFDBJCCLTDLCXIN-UHFFFAOYSA-O
MW913.12 g/mol
LogP11.24
Rot. Bonds15

About [9-[4-[4-(acridin-9-ylamino)butyl-[3-(acridin-9-ylamino)propyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

[9-[4-[4-(acridin-9-ylamino)butyl-[3-(acridin-9-ylamino)propyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 118438659) has the molecular formula C58H54N7O4+ and a molecular weight of 913.12 g/mol. Its IUPAC name is [9-[4-[4-(acridin-9-ylamino)butyl-[3-(acridin-9-ylamino)propyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[9-[4-[4-(acridin-9-ylamino)butyl-[3-(acridin-9-ylamino)propyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
PubChem CID118438659
Molecular FormulaC58H54N7O4+
Molecular Weight913.12 g/mol
Exact Mass912.42
IUPAC Name[9-[4-[4-(acridin-9-ylamino)butyl-[3-(acridin-9-ylamino)propyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3ccc(C(=O)N(CCCCNc4c5ccccc5nc5ccccc45)CCCNc4c5ccccc5nc5ccccc45)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C58H53N7O4/c1-63(2)38-25-28-45-52(35-38)69-53-36-39(64(3)4)26-29-46(53)54(45)40-27-24-37(34-47(40)58(67)68)57(66)65(33-15-31-60-56-43-18-7-11-22-50(43)62-51-23-12-8-19-44(51)56)32-14-13-30-59-55-41-16-5-9-20-48(41)61-49-21-10-6-17-42(49)55/h5-12,16-29,34-36H,13-15,30-33H2,1-4H3,(H2-,59,60,61,62,67,68)/p+1
InChIKeyFDBJCCLTDLCXIN-UHFFFAOYSA-O
XLogP11.24
TPSA126.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.12
LogP ≤ 511.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'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'}

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Frequently Asked Questions

What is the IUPAC name of [9-[4-[4-(acridin-9-ylamino)butyl-[3-(acridin-9-ylamino)propyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [9-[4-[4-(acridin-9-ylamino)butyl-[3-(acridin-9-ylamino)propyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (CID 118438659) is [9-[4-[4-(acridin-9-ylamino)butyl-[3-(acridin-9-ylamino)propyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [9-[4-[4-(acridin-9-ylamino)butyl-[3-(acridin-9-ylamino)propyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [9-[4-[4-(acridin-9-ylamino)butyl-[3-(acridin-9-ylamino)propyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is CN(C)c1ccc2c(-c3ccc(C(=O)N(CCCCNc4c5ccccc5nc5ccccc45)CCCNc4c5ccccc5nc5ccccc45)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.
What is the InChIKey of [9-[4-[4-(acridin-9-ylamino)butyl-[3-(acridin-9-ylamino)propyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The InChIKey is FDBJCCLTDLCXIN-UHFFFAOYSA-O. The full InChI is InChI=1S/C58H53N7O4/c1-63(2)38-25-28-45-52(35-38)69-53-36-39(64(3)4)26-29-46(53)54(45)40-27-24-37(34-47(40)58(67)68)57(66)65(33-15-31-60-56-43-18-7-11-22-50(43)62-51-23-12-8-19-44(51)56)32-14-13-30-59-55-41-16-5-9-20-48(41)61-49-21-10-6-17-42(49)55/h5-12,16-29,34-36H,13-15,30-33H2,1-4H3,(H2-,59,60,61,62,67,68)/p+1.
What are the key properties of [9-[4-[4-(acridin-9-ylamino)butyl-[3-(acridin-9-ylamino)propyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
[9-[4-[4-(acridin-9-ylamino)butyl-[3-(acridin-9-ylamino)propyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 913.12 g/mol, XLogP of 11.24, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[4-[4-(acridin-9-ylamino)butyl-[3-(acridin-9-ylamino)propyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 118438659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).