4-[(7-dimethylazaniumylidene-9,9-dimethyl-10-propan-2-ylanthracen-2-yl)-methylamino]butanoate

C26H34N2O2 — CID 58069277

IUPAC4-[(7-dimethylazaniumylidene-9,9-dimethyl-10-propan-2-ylanthracen-2-yl)-methylamino]butanoate
SMILESCC(C)C1=C2C=CC(=[N+](C)C)C=C2C(C)(C)c2cc(N(C)CCCC(=O)[O-])ccc21
InChIInChI=1S/C26H34N2O2/c1-17(2)25-20-12-10-18(27(5)6)15-22(20)26(3,4)23-16-19(11-13-21(23)25)28(7)14-8-9-24(29)30/h10-13,15-17H,8-9,14H2,1-7H3
InChIKeyNMDOHAFLMIAESG-UHFFFAOYSA-N
MW406.57 g/mol
LogP3.56
Rot. Bonds6

About 4-[(7-dimethylazaniumylidene-9,9-dimethyl-10-propan-2-ylanthracen-2-yl)-methylamino]butanoate

4-[(7-dimethylazaniumylidene-9,9-dimethyl-10-propan-2-ylanthracen-2-yl)-methylamino]butanoate (PubChem CID 58069277) has the molecular formula C26H34N2O2 and a molecular weight of 406.57 g/mol. Its IUPAC name is 4-[(7-dimethylazaniumylidene-9,9-dimethyl-10-propan-2-ylanthracen-2-yl)-methylamino]butanoate.

Molecular Properties

Compound Name4-[(7-dimethylazaniumylidene-9,9-dimethyl-10-propan-2-ylanthracen-2-yl)-methylamino]butanoate
PubChem CID58069277
Molecular FormulaC26H34N2O2
Molecular Weight406.57 g/mol
Exact Mass406.26
IUPAC Name4-[(7-dimethylazaniumylidene-9,9-dimethyl-10-propan-2-ylanthracen-2-yl)-methylamino]butanoate
SMILESCC(C)C1=C2C=CC(=[N+](C)C)C=C2C(C)(C)c2cc(N(C)CCCC(=O)[O-])ccc21
InChIInChI=1S/C26H34N2O2/c1-17(2)25-20-12-10-18(27(5)6)15-22(20)26(3,4)23-16-19(11-13-21(23)25)28(7)14-8-9-24(29)30/h10-13,15-17H,8-9,14H2,1-7H3
InChIKeyNMDOHAFLMIAESG-UHFFFAOYSA-N
XLogP3.56
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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 4-[(7-dimethylazaniumylidene-9,9-dimethyl-10-propan-2-ylanthracen-2-yl)-methylamino]butanoate?
The IUPAC name of 4-[(7-dimethylazaniumylidene-9,9-dimethyl-10-propan-2-ylanthracen-2-yl)-methylamino]butanoate (CID 58069277) is 4-[(7-dimethylazaniumylidene-9,9-dimethyl-10-propan-2-ylanthracen-2-yl)-methylamino]butanoate.
What is the SMILES notation for 4-[(7-dimethylazaniumylidene-9,9-dimethyl-10-propan-2-ylanthracen-2-yl)-methylamino]butanoate?
The canonical SMILES for 4-[(7-dimethylazaniumylidene-9,9-dimethyl-10-propan-2-ylanthracen-2-yl)-methylamino]butanoate is CC(C)C1=C2C=CC(=[N+](C)C)C=C2C(C)(C)c2cc(N(C)CCCC(=O)[O-])ccc21.
What is the InChIKey of 4-[(7-dimethylazaniumylidene-9,9-dimethyl-10-propan-2-ylanthracen-2-yl)-methylamino]butanoate?
The InChIKey is NMDOHAFLMIAESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O2/c1-17(2)25-20-12-10-18(27(5)6)15-22(20)26(3,4)23-16-19(11-13-21(23)25)28(7)14-8-9-24(29)30/h10-13,15-17H,8-9,14H2,1-7H3.
What are the key properties of 4-[(7-dimethylazaniumylidene-9,9-dimethyl-10-propan-2-ylanthracen-2-yl)-methylamino]butanoate?
4-[(7-dimethylazaniumylidene-9,9-dimethyl-10-propan-2-ylanthracen-2-yl)-methylamino]butanoate has a molecular weight of 406.57 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-dimethylazaniumylidene-9,9-dimethyl-10-propan-2-ylanthracen-2-yl)-methylamino]butanoate is sourced from PubChem (CID 58069277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).