2-[6-bis[4-(methylamino)-4-oxobutyl]azaniumylidene-3-methyl-8a,9-dihydroxanthen-9-yl]benzoate

C31H35N3O5 — CID 18346287

IUPAC2-[6-bis[4-(methylamino)-4-oxobutyl]azaniumylidene-3-methyl-8a,9-dihydroxanthen-9-yl]benzoate
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)
InChIKeyZFZXQMYTXOGJDC-UHFFFAOYSA-N
MW529.64 g/mol
LogP2.46
Rot. Bonds10

About 2-[6-bis[4-(methylamino)-4-oxobutyl]azaniumylidene-3-methyl-8a,9-dihydroxanthen-9-yl]benzoate

2-[6-bis[4-(methylamino)-4-oxobutyl]azaniumylidene-3-methyl-8a,9-dihydroxanthen-9-yl]benzoate (PubChem CID 18346287) has the molecular formula C31H35N3O5 and a molecular weight of 529.64 g/mol. Its IUPAC name is 2-[6-bis[4-(methylamino)-4-oxobutyl]azaniumylidene-3-methyl-8a,9-dihydroxanthen-9-yl]benzoate.

Molecular Properties

Compound Name2-[6-bis[4-(methylamino)-4-oxobutyl]azaniumylidene-3-methyl-8a,9-dihydroxanthen-9-yl]benzoate
PubChem CID18346287
Molecular FormulaC31H35N3O5
Molecular Weight529.64 g/mol
Exact Mass529.26
IUPAC Name2-[6-bis[4-(methylamino)-4-oxobutyl]azaniumylidene-3-methyl-8a,9-dihydroxanthen-9-yl]benzoate
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)
InChIKeyZFZXQMYTXOGJDC-UHFFFAOYSA-N
XLogP2.46
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[6-bis[4-(methylamino)-4-oxobutyl]azaniumylidene-3-methyl-8a,9-dihydroxanthen-9-yl]benzoate?
The IUPAC name of 2-[6-bis[4-(methylamino)-4-oxobutyl]azaniumylidene-3-methyl-8a,9-dihydroxanthen-9-yl]benzoate (CID 18346287) is 2-[6-bis[4-(methylamino)-4-oxobutyl]azaniumylidene-3-methyl-8a,9-dihydroxanthen-9-yl]benzoate.
What is the SMILES notation for 2-[6-bis[4-(methylamino)-4-oxobutyl]azaniumylidene-3-methyl-8a,9-dihydroxanthen-9-yl]benzoate?
The canonical SMILES for 2-[6-bis[4-(methylamino)-4-oxobutyl]azaniumylidene-3-methyl-8a,9-dihydroxanthen-9-yl]benzoate is CNC(=O)CCC[N+](CCCC(=O)NC)=C1C=CC2C(=C1)Oc1cc(C)ccc1C2c1ccccc1C(=O)[O-].
What is the InChIKey of 2-[6-bis[4-(methylamino)-4-oxobutyl]azaniumylidene-3-methyl-8a,9-dihydroxanthen-9-yl]benzoate?
The InChIKey is ZFZXQMYTXOGJDC-UHFFFAOYSA-N. 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).
What are the key properties of 2-[6-bis[4-(methylamino)-4-oxobutyl]azaniumylidene-3-methyl-8a,9-dihydroxanthen-9-yl]benzoate?
2-[6-bis[4-(methylamino)-4-oxobutyl]azaniumylidene-3-methyl-8a,9-dihydroxanthen-9-yl]benzoate has a molecular weight of 529.64 g/mol, XLogP of 2.46, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bis[4-(methylamino)-4-oxobutyl]azaniumylidene-3-methyl-8a,9-dihydroxanthen-9-yl]benzoate is sourced from PubChem (CID 18346287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).