6-amino-2,3-bis(4-methylpentoxy)naphthalene-1,4-dione

C22H31NO4 — CID 23038829

IUPAC6-amino-2,3-bis(4-methylpentoxy)naphthalene-1,4-dione
SMILESCC(C)CCCOC1=C(OCCCC(C)C)C(=O)c2cc(N)ccc2C1=O
InChIInChI=1S/C22H31NO4/c1-14(2)7-5-11-26-21-19(24)17-10-9-16(23)13-18(17)20(25)22(21)27-12-6-8-15(3)4/h9-10,13-15H,5-8,11-12,23H2,1-4H3
InChIKeyVLDZRMINFDXECZ-UHFFFAOYSA-N
MW373.49 g/mol
LogP4.76
Rot. Bonds10

About 6-amino-2,3-bis(4-methylpentoxy)naphthalene-1,4-dione

6-amino-2,3-bis(4-methylpentoxy)naphthalene-1,4-dione (PubChem CID 23038829) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is 6-amino-2,3-bis(4-methylpentoxy)naphthalene-1,4-dione.

Molecular Properties

Compound Name6-amino-2,3-bis(4-methylpentoxy)naphthalene-1,4-dione
PubChem CID23038829
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Name6-amino-2,3-bis(4-methylpentoxy)naphthalene-1,4-dione
SMILESCC(C)CCCOC1=C(OCCCC(C)C)C(=O)c2cc(N)ccc2C1=O
InChIInChI=1S/C22H31NO4/c1-14(2)7-5-11-26-21-19(24)17-10-9-16(23)13-18(17)20(25)22(21)27-12-6-8-15(3)4/h9-10,13-15H,5-8,11-12,23H2,1-4H3
InChIKeyVLDZRMINFDXECZ-UHFFFAOYSA-N
XLogP4.76
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2,3-bis(4-methylpentoxy)naphthalene-1,4-dione?
The IUPAC name of 6-amino-2,3-bis(4-methylpentoxy)naphthalene-1,4-dione (CID 23038829) is 6-amino-2,3-bis(4-methylpentoxy)naphthalene-1,4-dione.
What is the SMILES notation for 6-amino-2,3-bis(4-methylpentoxy)naphthalene-1,4-dione?
The canonical SMILES for 6-amino-2,3-bis(4-methylpentoxy)naphthalene-1,4-dione is CC(C)CCCOC1=C(OCCCC(C)C)C(=O)c2cc(N)ccc2C1=O.
What is the InChIKey of 6-amino-2,3-bis(4-methylpentoxy)naphthalene-1,4-dione?
The InChIKey is VLDZRMINFDXECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO4/c1-14(2)7-5-11-26-21-19(24)17-10-9-16(23)13-18(17)20(25)22(21)27-12-6-8-15(3)4/h9-10,13-15H,5-8,11-12,23H2,1-4H3.
What are the key properties of 6-amino-2,3-bis(4-methylpentoxy)naphthalene-1,4-dione?
6-amino-2,3-bis(4-methylpentoxy)naphthalene-1,4-dione has a molecular weight of 373.49 g/mol, XLogP of 4.76, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2,3-bis(4-methylpentoxy)naphthalene-1,4-dione is sourced from PubChem (CID 23038829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).