11-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]undecyl acetate

C30H44N3O2+ — CID 177434369

IUPAC11-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]undecyl acetate
SMILESCC(=O)OCCCCCCCCCCC[n+]1c2cc(N(C)C)ccc2cc2ccc(N(C)C)cc21
InChIInChI=1S/C30H44N3O2/c1-24(34)35-20-14-12-10-8-6-7-9-11-13-19-33-29-22-27(31(2)3)17-15-25(29)21-26-16-18-28(32(4)5)23-30(26)33/h15-18,21-23H,6-14,19-20H2,1-5H3/q+1
InChIKeyKNZVTPBYTHKMPS-UHFFFAOYSA-N
MW478.70 g/mol
LogP6.49
Rot. Bonds14

About 11-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]undecyl acetate

11-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]undecyl acetate (PubChem CID 177434369) has the molecular formula C30H44N3O2+ and a molecular weight of 478.70 g/mol. Its IUPAC name is 11-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]undecyl acetate.

Molecular Properties

Compound Name11-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]undecyl acetate
PubChem CID177434369
Molecular FormulaC30H44N3O2+
Molecular Weight478.70 g/mol
Exact Mass478.34
IUPAC Name11-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]undecyl acetate
SMILESCC(=O)OCCCCCCCCCCC[n+]1c2cc(N(C)C)ccc2cc2ccc(N(C)C)cc21
InChIInChI=1S/C30H44N3O2/c1-24(34)35-20-14-12-10-8-6-7-9-11-13-19-33-29-22-27(31(2)3)17-15-25(29)21-26-16-18-28(32(4)5)23-30(26)33/h15-18,21-23H,6-14,19-20H2,1-5H3/q+1
InChIKeyKNZVTPBYTHKMPS-UHFFFAOYSA-N
XLogP6.49
TPSA36.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.70
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 11-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]undecyl acetate?
The IUPAC name of 11-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]undecyl acetate (CID 177434369) is 11-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]undecyl acetate.
What is the SMILES notation for 11-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]undecyl acetate?
The canonical SMILES for 11-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]undecyl acetate is CC(=O)OCCCCCCCCCCC[n+]1c2cc(N(C)C)ccc2cc2ccc(N(C)C)cc21.
What is the InChIKey of 11-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]undecyl acetate?
The InChIKey is KNZVTPBYTHKMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N3O2/c1-24(34)35-20-14-12-10-8-6-7-9-11-13-19-33-29-22-27(31(2)3)17-15-25(29)21-26-16-18-28(32(4)5)23-30(26)33/h15-18,21-23H,6-14,19-20H2,1-5H3/q+1.
What are the key properties of 11-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]undecyl acetate?
11-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]undecyl acetate has a molecular weight of 478.70 g/mol, XLogP of 6.49, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]undecyl acetate is sourced from PubChem (CID 177434369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).