6-(butylamino)-1-[8-[6-(butylamino)hexanoyl]anthracen-1-yl]hexan-1-one

C34H48N2O2 — CID 54363686

IUPAC6-(butylamino)-1-[8-[6-(butylamino)hexanoyl]anthracen-1-yl]hexan-1-one
SMILESCCCCNCCCCCC(=O)c1cccc2cc3cccc(C(=O)CCCCCNCCCC)c3cc12
InChIInChI=1S/C34H48N2O2/c1-3-5-21-35-23-11-7-9-19-33(37)29-17-13-15-27-25-28-16-14-18-30(32(28)26-31(27)29)34(38)20-10-8-12-24-36-22-6-4-2/h13-18,25-26,35-36H,3-12,19-24H2,1-2H3
InChIKeyUOGVVNMAKHHGQR-UHFFFAOYSA-N
MW516.77 g/mol
LogP8.26
Rot. Bonds20

About 6-(butylamino)-1-[8-[6-(butylamino)hexanoyl]anthracen-1-yl]hexan-1-one

6-(butylamino)-1-[8-[6-(butylamino)hexanoyl]anthracen-1-yl]hexan-1-one (PubChem CID 54363686) has the molecular formula C34H48N2O2 and a molecular weight of 516.77 g/mol. Its IUPAC name is 6-(butylamino)-1-[8-[6-(butylamino)hexanoyl]anthracen-1-yl]hexan-1-one.

Molecular Properties

Compound Name6-(butylamino)-1-[8-[6-(butylamino)hexanoyl]anthracen-1-yl]hexan-1-one
PubChem CID54363686
Molecular FormulaC34H48N2O2
Molecular Weight516.77 g/mol
Exact Mass516.37
IUPAC Name6-(butylamino)-1-[8-[6-(butylamino)hexanoyl]anthracen-1-yl]hexan-1-one
SMILESCCCCNCCCCCC(=O)c1cccc2cc3cccc(C(=O)CCCCCNCCCC)c3cc12
InChIInChI=1S/C34H48N2O2/c1-3-5-21-35-23-11-7-9-19-33(37)29-17-13-15-27-25-28-16-14-18-30(32(28)26-31(27)29)34(38)20-10-8-12-24-36-22-6-4-2/h13-18,25-26,35-36H,3-12,19-24H2,1-2H3
InChIKeyUOGVVNMAKHHGQR-UHFFFAOYSA-N
XLogP8.26
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.77
LogP ≤ 58.26
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-naphthalen-1-yldodecan-1-one
CID 3424169
1-anthracen-9-ylhexadecan-1-one
CID 134887627
1-(2-hydroxy-3-octanoylphenyl)octan-1-one
CID 23530125
1-(2,3-diaminophenyl)octadecan-1-one
CID 68839218
2-hydroxy-3-nonanoylbenzenesulfonic acid
CID 54105726
1-(2,3-dimethylphenyl)nonan-1-one
CID 112698774
N-dodecylnaphthalene-1-carboxamide
CID 4278758
1-(2-chlorophenyl)dodecan-1-one
CID 114963350
1-(2-methylphenyl)nonan-1-one
CID 63409672
1-(2-methylphenyl)undecan-1-one
CID 63409592
1-(3-hydroxy-4-naphthalen-1-ylnaphthalen-2-yl)hexan-1-one
CID 139885546
3-decanoyl-2-hydroxybenzoic acid
CID 54281458

Frequently Asked Questions

What is the IUPAC name of 6-(butylamino)-1-[8-[6-(butylamino)hexanoyl]anthracen-1-yl]hexan-1-one?
The IUPAC name of 6-(butylamino)-1-[8-[6-(butylamino)hexanoyl]anthracen-1-yl]hexan-1-one (CID 54363686) is 6-(butylamino)-1-[8-[6-(butylamino)hexanoyl]anthracen-1-yl]hexan-1-one.
What is the SMILES notation for 6-(butylamino)-1-[8-[6-(butylamino)hexanoyl]anthracen-1-yl]hexan-1-one?
The canonical SMILES for 6-(butylamino)-1-[8-[6-(butylamino)hexanoyl]anthracen-1-yl]hexan-1-one is CCCCNCCCCCC(=O)c1cccc2cc3cccc(C(=O)CCCCCNCCCC)c3cc12.
What is the InChIKey of 6-(butylamino)-1-[8-[6-(butylamino)hexanoyl]anthracen-1-yl]hexan-1-one?
The InChIKey is UOGVVNMAKHHGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N2O2/c1-3-5-21-35-23-11-7-9-19-33(37)29-17-13-15-27-25-28-16-14-18-30(32(28)26-31(27)29)34(38)20-10-8-12-24-36-22-6-4-2/h13-18,25-26,35-36H,3-12,19-24H2,1-2H3.
What are the key properties of 6-(butylamino)-1-[8-[6-(butylamino)hexanoyl]anthracen-1-yl]hexan-1-one?
6-(butylamino)-1-[8-[6-(butylamino)hexanoyl]anthracen-1-yl]hexan-1-one has a molecular weight of 516.77 g/mol, XLogP of 8.26, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(butylamino)-1-[8-[6-(butylamino)hexanoyl]anthracen-1-yl]hexan-1-one is sourced from PubChem (CID 54363686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).