10-[6-[(E)-but-1-enoxy]hexyl]-3-N,3-N,6-N,6-N-tetramethylacridin-10-ium-3,6-diamine

C27H38N3O+ — CID 155647819

IUPAC10-[6-[(E)-but-1-enoxy]hexyl]-3-N,3-N,6-N,6-N-tetramethylacridin-10-ium-3,6-diamine
SMILESCC/C=C/OCCCCCC[n+]1c2cc(N(C)C)ccc2cc2ccc(N(C)C)cc21
InChIInChI=1S/C27H38N3O/c1-6-7-17-31-18-11-9-8-10-16-30-26-20-24(28(2)3)14-12-22(26)19-23-13-15-25(29(4)5)21-27(23)30/h7,12-15,17,19-21H,6,8-11,16,18H2,1-5H3/q+1/b17-7+
InChIKeyDDWUUILTURTIRH-REZTVBANSA-N
MW420.62 g/mol
LogP5.91
Rot. Bonds11

About 10-[6-[(E)-but-1-enoxy]hexyl]-3-N,3-N,6-N,6-N-tetramethylacridin-10-ium-3,6-diamine

10-[6-[(E)-but-1-enoxy]hexyl]-3-N,3-N,6-N,6-N-tetramethylacridin-10-ium-3,6-diamine (PubChem CID 155647819) has the molecular formula C27H38N3O+ and a molecular weight of 420.62 g/mol. Its IUPAC name is 10-[6-[(E)-but-1-enoxy]hexyl]-3-N,3-N,6-N,6-N-tetramethylacridin-10-ium-3,6-diamine.

Molecular Properties

Compound Name10-[6-[(E)-but-1-enoxy]hexyl]-3-N,3-N,6-N,6-N-tetramethylacridin-10-ium-3,6-diamine
PubChem CID155647819
Molecular FormulaC27H38N3O+
Molecular Weight420.62 g/mol
Exact Mass420.30
IUPAC Name10-[6-[(E)-but-1-enoxy]hexyl]-3-N,3-N,6-N,6-N-tetramethylacridin-10-ium-3,6-diamine
SMILESCC/C=C/OCCCCCC[n+]1c2cc(N(C)C)ccc2cc2ccc(N(C)C)cc21
InChIInChI=1S/C27H38N3O/c1-6-7-17-31-18-11-9-8-10-16-30-26-20-24(28(2)3)14-12-22(26)19-23-13-15-25(29(4)5)21-27(23)30/h7,12-15,17,19-21H,6,8-11,16,18H2,1-5H3/q+1/b17-7+
InChIKeyDDWUUILTURTIRH-REZTVBANSA-N
XLogP5.91
TPSA19.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.62
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 10-[6-[(E)-but-1-enoxy]hexyl]-3-N,3-N,6-N,6-N-tetramethylacridin-10-ium-3,6-diamine?
The IUPAC name of 10-[6-[(E)-but-1-enoxy]hexyl]-3-N,3-N,6-N,6-N-tetramethylacridin-10-ium-3,6-diamine (CID 155647819) is 10-[6-[(E)-but-1-enoxy]hexyl]-3-N,3-N,6-N,6-N-tetramethylacridin-10-ium-3,6-diamine.
What is the SMILES notation for 10-[6-[(E)-but-1-enoxy]hexyl]-3-N,3-N,6-N,6-N-tetramethylacridin-10-ium-3,6-diamine?
The canonical SMILES for 10-[6-[(E)-but-1-enoxy]hexyl]-3-N,3-N,6-N,6-N-tetramethylacridin-10-ium-3,6-diamine is CC/C=C/OCCCCCC[n+]1c2cc(N(C)C)ccc2cc2ccc(N(C)C)cc21.
What is the InChIKey of 10-[6-[(E)-but-1-enoxy]hexyl]-3-N,3-N,6-N,6-N-tetramethylacridin-10-ium-3,6-diamine?
The InChIKey is DDWUUILTURTIRH-REZTVBANSA-N. The full InChI is InChI=1S/C27H38N3O/c1-6-7-17-31-18-11-9-8-10-16-30-26-20-24(28(2)3)14-12-22(26)19-23-13-15-25(29(4)5)21-27(23)30/h7,12-15,17,19-21H,6,8-11,16,18H2,1-5H3/q+1/b17-7+.
What are the key properties of 10-[6-[(E)-but-1-enoxy]hexyl]-3-N,3-N,6-N,6-N-tetramethylacridin-10-ium-3,6-diamine?
10-[6-[(E)-but-1-enoxy]hexyl]-3-N,3-N,6-N,6-N-tetramethylacridin-10-ium-3,6-diamine has a molecular weight of 420.62 g/mol, XLogP of 5.91, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[6-[(E)-but-1-enoxy]hexyl]-3-N,3-N,6-N,6-N-tetramethylacridin-10-ium-3,6-diamine is sourced from PubChem (CID 155647819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).