[9-(2-carboxyphenyl)-6-methyl-9,9a-dihydroxanthen-3-ylidene]-bis[4-(methylamino)-4-oxobutyl]azanium

C31H36N3O5+ — CID 18346288

IUPAC[9-(2-carboxyphenyl)-6-methyl-9,9a-dihydroxanthen-3-ylidene]-bis[4-(methylamino)-4-oxobutyl]azanium
SMILESCNC(=O)CCC[N+](CCCC(=O)NC)=C1C=CC2C(=C1)Oc1cc(C)ccc1C2c1ccccc1C(=O)O
InChIInChI=1S/C31H35N3O5/c1-20-12-14-24-26(18-20)39-27-19-21(34(16-6-10-28(35)32-2)17-7-11-29(36)33-3)13-15-25(27)30(24)22-8-4-5-9-23(22)31(37)38/h4-5,8-9,12-15,18-19,25,30H,6-7,10-11,16-17H2,1-3H3,(H2-,32,33,35,36,37,38)/p+1
InChIKeyZFZXQMYTXOGJDC-UHFFFAOYSA-O
MW530.65 g/mol
LogP3.79
Rot. Bonds10

About [9-(2-carboxyphenyl)-6-methyl-9,9a-dihydroxanthen-3-ylidene]-bis[4-(methylamino)-4-oxobutyl]azanium

[9-(2-carboxyphenyl)-6-methyl-9,9a-dihydroxanthen-3-ylidene]-bis[4-(methylamino)-4-oxobutyl]azanium (PubChem CID 18346288) has the molecular formula C31H36N3O5+ and a molecular weight of 530.65 g/mol. Its IUPAC name is [9-(2-carboxyphenyl)-6-methyl-9,9a-dihydroxanthen-3-ylidene]-bis[4-(methylamino)-4-oxobutyl]azanium.

Molecular Properties

Compound Name[9-(2-carboxyphenyl)-6-methyl-9,9a-dihydroxanthen-3-ylidene]-bis[4-(methylamino)-4-oxobutyl]azanium
PubChem CID18346288
Molecular FormulaC31H36N3O5+
Molecular Weight530.65 g/mol
Exact Mass530.26
IUPAC Name[9-(2-carboxyphenyl)-6-methyl-9,9a-dihydroxanthen-3-ylidene]-bis[4-(methylamino)-4-oxobutyl]azanium
SMILESCNC(=O)CCC[N+](CCCC(=O)NC)=C1C=CC2C(=C1)Oc1cc(C)ccc1C2c1ccccc1C(=O)O
InChIInChI=1S/C31H35N3O5/c1-20-12-14-24-26(18-20)39-27-19-21(34(16-6-10-28(35)32-2)17-7-11-29(36)33-3)13-15-25(27)30(24)22-8-4-5-9-23(22)31(37)38/h4-5,8-9,12-15,18-19,25,30H,6-7,10-11,16-17H2,1-3H3,(H2-,32,33,35,36,37,38)/p+1
InChIKeyZFZXQMYTXOGJDC-UHFFFAOYSA-O
XLogP3.79
TPSA107.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-(2-carboxyphenyl)-6-methyl-9,9a-dihydroxanthen-3-ylidene]-bis[4-(methylamino)-4-oxobutyl]azanium?
The IUPAC name of [9-(2-carboxyphenyl)-6-methyl-9,9a-dihydroxanthen-3-ylidene]-bis[4-(methylamino)-4-oxobutyl]azanium (CID 18346288) is [9-(2-carboxyphenyl)-6-methyl-9,9a-dihydroxanthen-3-ylidene]-bis[4-(methylamino)-4-oxobutyl]azanium.
What is the SMILES notation for [9-(2-carboxyphenyl)-6-methyl-9,9a-dihydroxanthen-3-ylidene]-bis[4-(methylamino)-4-oxobutyl]azanium?
The canonical SMILES for [9-(2-carboxyphenyl)-6-methyl-9,9a-dihydroxanthen-3-ylidene]-bis[4-(methylamino)-4-oxobutyl]azanium is CNC(=O)CCC[N+](CCCC(=O)NC)=C1C=CC2C(=C1)Oc1cc(C)ccc1C2c1ccccc1C(=O)O.
What is the InChIKey of [9-(2-carboxyphenyl)-6-methyl-9,9a-dihydroxanthen-3-ylidene]-bis[4-(methylamino)-4-oxobutyl]azanium?
The InChIKey is ZFZXQMYTXOGJDC-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H35N3O5/c1-20-12-14-24-26(18-20)39-27-19-21(34(16-6-10-28(35)32-2)17-7-11-29(36)33-3)13-15-25(27)30(24)22-8-4-5-9-23(22)31(37)38/h4-5,8-9,12-15,18-19,25,30H,6-7,10-11,16-17H2,1-3H3,(H2-,32,33,35,36,37,38)/p+1.
What are the key properties of [9-(2-carboxyphenyl)-6-methyl-9,9a-dihydroxanthen-3-ylidene]-bis[4-(methylamino)-4-oxobutyl]azanium?
[9-(2-carboxyphenyl)-6-methyl-9,9a-dihydroxanthen-3-ylidene]-bis[4-(methylamino)-4-oxobutyl]azanium has a molecular weight of 530.65 g/mol, XLogP of 3.79, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2-carboxyphenyl)-6-methyl-9,9a-dihydroxanthen-3-ylidene]-bis[4-(methylamino)-4-oxobutyl]azanium is sourced from PubChem (CID 18346288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).