butyl N-[5-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]pentyl]carbamate

C33H50N5O3+ — CID 87093763

About butyl N-[5-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]pentyl]carbamate

butyl N-[5-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]pentyl]carbamate (PubChem CID 87093763) has the molecular formula C33H50N5O3+ and a molecular weight of 564.80 g/mol. Its IUPAC name is butyl N-[5-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]pentyl]carbamate.

Molecular Properties

• Compound Name: butyl N-[5-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]pentyl]carbamate
• PubChem CID: 87093763
• Molecular Formula: C33H50N5O3+
• Molecular Weight: 564.80 g/mol
• Exact Mass: 564.39
• IUPAC Name: butyl N-[5-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]pentyl]carbamate
• SMILES: CCCCOC(=O)NCCCCCNC(=O)CCCCC[n+]1c2cc(N(C)C)ccc2cc2ccc(N(C)C)cc21
• InChI: InChI=1S/C33H49N5O3/c1-6-7-22-41-33(40)35-20-12-9-11-19-34-32(39)14-10-8-13-21-38-30-24-28(36(2)3)17-15-26(30)23-27-16-18-29(37(4)5)25-31(27)38/h15-18,23-25H,6-14,19-22H2,1-5H3,(H-,34,35,39,40)/p+1
• InChIKey: BFNHQGIDLZEMPF-UHFFFAOYSA-O
• XLogP: 5.79
• TPSA: 77.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.80
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of butyl N-[5-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]pentyl]carbamate?

The IUPAC name of butyl N-[5-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]pentyl]carbamate (CID 87093763) is butyl N-[5-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]pentyl]carbamate.

What is the SMILES notation for butyl N-[5-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]pentyl]carbamate?

The canonical SMILES for butyl N-[5-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]pentyl]carbamate is CCCCOC(=O)NCCCCCNC(=O)CCCCC[n+]1c2cc(N(C)C)ccc2cc2ccc(N(C)C)cc21.

What is the InChIKey of butyl N-[5-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]pentyl]carbamate?

The InChIKey is BFNHQGIDLZEMPF-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H49N5O3/c1-6-7-22-41-33(40)35-20-12-9-11-19-34-32(39)14-10-8-13-21-38-30-24-28(36(2)3)17-15-26(30)23-27-16-18-29(37(4)5)25-31(27)38/h15-18,23-25H,6-14,19-22H2,1-5H3,(H-,34,35,39,40)/p+1.

What are the key properties of butyl N-[5-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]pentyl]carbamate?

butyl N-[5-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]pentyl]carbamate has a molecular weight of 564.80 g/mol, XLogP of 5.79, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for butyl N-[5-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]pentyl]carbamate is sourced from PubChem (CID 87093763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).